smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)CC(=O)N1CCOCC1 1749650771 GYXZOKYVFLLQBZ-CYBMUJFWSA-N 443.530 -1.515 30 10 IAEE C#CCNC(=O)CN1CCN(C(=O)[C@@H](CC(N)=O)NC(=O)Cc2cccc(F)c2)CC1 1640201363 CYBPMRLCPLAGNY-QGZVFWFLSA-N 431.468 -1.378 30 10 IAEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)CC1 1722698534 HCOKJBYBDAYJGV-CYBMUJFWSA-N 446.555 -1.518 30 10 IAEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)NC 1286410759 WBWNCAYXDYLJSF-AWEZNQCLSA-N 444.539 -1.767 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2OCC(=O)N(CC)[C@@H]2c2ccnn2C)CC1 1455114201 BDILNAKNHILEFB-SJORKVTESA-N 438.510 -1.680 30 10 IAEE C=CCNC(=O)Cn1c(N2CCN3C(=O)C(=O)NC[C@@H]3C2)nnc1[C@@]1(OCC)CCOC1 1595602597 OMKVYXWWJLYVLX-JLTOFOAXSA-N 447.496 -1.621 30 10 IAEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)NC 1760117291 NTFXITNSATWFFJ-CHWSQXEVSA-N 434.544 -1.382 30 10 IAEE O=C(NC1CC1)C(=O)N1CCN(CC#CCN2CCN(C(=O)C(=O)NC3CC3)CC2)CC1 472744589 BZEFXWYCODDQBC-UHFFFAOYSA-N 444.536 -2.165 30 10 IAEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)NC)CC1 1748990543 YFWGIOYAKMSFEZ-CQSZACIVSA-N 430.556 -1.515 30 10 IAEE C=CCOC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O 2037826440 BYVZAAFFTWSDID-YCHWGQKTSA-N 425.387 -4.477 30 10 IAEE C#CCNS(=O)(=O)N1CCN(CC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)CC1 761025621 WQBATQNHIMKGHU-MRXNPFEDSA-N 434.584 -1.257 30 10 IAEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)NC 1286410762 WBWNCAYXDYLJSF-CQSZACIVSA-N 444.539 -1.767 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cnc3c(c2C)c(=O)n(C)c(=O)n3C)CC1 1471451143 OFWSMYPJNCRDQU-UHFFFAOYSA-N 434.478 -1.834 30 10 IAEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(C)(=O)=O 1507536874 FPQBDFMWVBYSTJ-CHWSQXEVSA-N 434.544 -1.382 30 10 IAEE C[S@@](=O)CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 575172954 GMMLNKINDDUDCF-MRZUPUBYSA-N 437.514 -1.799 30 10 IAEE CC(C)C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O 205550366 WGIQTIIXWZUJMR-IHRRRGAJSA-N 441.533 -1.910 30 10 IAEE O=S(=O)(O)O/N=C(/Cc1ccc(O)cc1)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O 299817841 WWBNBPSEKLOHJU-KIKFKLOHSA-N 425.437 -1.399 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@](C)(O)CN2C(=O)NC3(CCCC3)C2=O)CC1 1643372509 ORDBUGPHWMRRNT-KRWDZBQOSA-N 441.510 -1.786 30 10 IAEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1722698828 NHQZBIBOVIQPAE-GJZGRUSLSA-N 440.526 -1.176 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cn2)CC1 1217363967 IAFQCMYOSPSFRK-UHFFFAOYSA-N 430.512 -1.051 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCNS(=O)(=O)Cc2ccccc2)CC1 1251103346 FHXZURSRAXEHLP-UHFFFAOYSA-N 443.551 -1.099 30 10 IAEE C#CCNC(=O)CN1CCN(C(=O)[C@@H](NS(=O)(=O)c2cccs2)[C@@H](C)O)CC1 1556504021 HVHDKNNEOSOLAG-CJNGLKHVSA-N 428.536 -1.331 30 10 IAEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)NC 1690077105 IRUASSKHYKIPMA-ZDUSSCGKSA-N 434.544 -1.380 30 10 IAEE NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O 33379529 DJXDNYKQOZYOFK-AEJSXWLSSA-N 447.449 -4.605 30 10 IAEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1722685530 JGIYKJSFLKHPKU-STQMWFEESA-N 439.498 -2.056 30 10 IAEE Nc1nc(O)c2nc(NN=Cc3ccc([N+](=O)[O-])o3)n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1 254702065 OXGYOIYULNIVTO-LEGDSPTNSA-N 436.341 -1.327 30 10 IAEE C=CCc1ccc(O[C@@H]2O[C@@H](CO[C@@H]3OC[C@@](O)(CO)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1 65742721 HLTAEJNADMCLOV-IPTMMNAESA-N 428.434 -1.941 30 10 IAEE in-vitro N#C[C@@H](O[C@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 2085864482 YYYCJNDALLBNEG-QSPPFKBBSA-N 427.406 -2.469 30 10 IAEE C#CCN(c1nnc([C@H]2CCOC2)n1CCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1760188626 PQHMYBRBHLFXJV-KBPBESRZSA-N 431.540 -1.042 30 10 IAEE O=[N+]([O-])[C@@H](O[S@@](=O)OC(C1COS(=O)OC1)=[N+]([O-])O)C1COS(=O)OC1 1614950618 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C=C[C@@H]1CS[C@@H]2[C@@H](NC(=O)/C(=N/OCC(=O)O)c3c[nH]c(=N)[nH]3)C(=O)N2[C@@H]1C(=O)O 334161445 AZYSKDONICKLDX-NWWIXDDYSA-N 438.422 -1.717 30 10 IAEE COCCNC(=O)C(C#N)=c1sc(=Cc2cscn2)c(=O)n1CCN1CCOCC1 497581400 XAXMVVRCGOXCOZ-UHFFFAOYSA-N 449.558 -1.036 30 10 IAEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@]1(O)CCS(=O)(=O)C1 1507642004 GKGOJFNQXXBWCB-BBRMVZONSA-N 429.524 -1.489 30 10 IAEE C#CC[C@H]1NC(=O)CN(CCNC(=O)c2ccccc2)C(=O)COCCOCCNC1=O 2080474374 BHMJLHUZAJZCQM-GOSISDBHSA-N 444.488 -1.084 30 10 IAEE C[S@@](=O)CCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2085148197 GMMLNKINDDUDCF-LUZUIQPISA-N 437.514 -1.799 30 10 IAEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1507654157 WTIAKMZAXWWENL-YOEHRIQHSA-N 426.520 -1.197 30 10 IAEE O=[N+]([O-])[C@H](O[S@@](=O)OC(C1COS(=O)OC1)=[N+]([O-])O)C1COS(=O)OC1 1614950619 ZEORFHYMEQSXTN-ZSSRFQDMSA-N 440.386 -2.018 30 10 IAEE CNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)n2)c(=O)n1CCN1CCOCC1 564782313 DQZZWLPZTYXONX-UHFFFAOYSA-N 429.502 -1.105 30 10 IAEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@]1(O)CCS(=O)(=O)C1 1507642010 GKGOJFNQXXBWCB-XJKSGUPXSA-N 429.524 -1.489 30 10 IAEE CC1(C)OB(c2cnc(S(=O)(=O)[C@@H]3CCN(C(=O)[C@@H](O)CO)C3)nc2)OC1(C)C 204879999 JJZSIPSVHKDWQX-OLZOCXBDSA-N 427.288 -1.496 30 10 IAEE CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O 90744804 BRPGOXQMXRVSFZ-BJDJZHNGSA-N 447.562 -2.278 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2CCC[C@]23NC(=O)N(C)C3=O)CC1 1312174622 STNQOPWPXTWPBX-DYVFJYSZSA-N 426.499 -1.498 30 10 IAEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)NC)CC1 1748990533 YFWGIOYAKMSFEZ-AWEZNQCLSA-N 430.556 -1.515 30 10 IAEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(C(N)=O)CCOCC1 1539179837 SGYIROWQGXGDPB-CQSZACIVSA-N 440.526 -1.038 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCN(CCN3CCOCC3)C2)CC1 1631505496 DQWGHADOSRSTMJ-KRWDZBQOSA-N 428.559 -1.812 30 10 IAEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(C)(=O)=O 1588386234 NZSCKYOGZDAUIV-ZDUSSCGKSA-N 434.544 -1.380 30 10 IAEE O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)N1CCN2[C@@H](CNS2(=O)=O)C1 1303994068 NBHWFAWHLPCQKT-LBPRGKRZSA-N 427.508 -1.134 30 10 IAEE C[C@H](N)C(=O)NC(=O)[C@H](CCCCN)N[C@@H](CCCN=C(N)N)C(=O)C[S+](C)C 38175436 JEINHIKMWKOZRF-IHRRRGAJSA-O 432.615 -2.067 30 10 IAEE C#CCNC(=O)CN1CCCN(C(=O)[C@H]2OCC(=O)N(CC)[C@@H]2c2ccnn2C)CC1 1615209685 SVDIYRMNLDYHNI-UXHICEINSA-N 430.509 -1.008 30 10 IAEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCNS(=O)(=O)CC)CC1 1588743032 WTEMJMWICKLUTA-CQSZACIVSA-N 447.587 -1.417 30 10 IAEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1690655249 MDWFTKCLMLQNMF-ZDUSSCGKSA-N 430.469 -2.037 30 10 IAEE C=CCNc1cn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@H](=O)O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O 96031212 BUQMFDDNRASCJO-PKIKSRDPSA-N 443.242 -1.731 30 10 IAEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C)C(=O)C1 1508132560 ZMTGQERUCPOIIB-LBPRGKRZSA-N 434.544 -1.233 30 10 IAEE CS(=O)(=O)CCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 1086455195 OFKKQTQFWWIRBD-VXESZKHYSA-N 439.486 -2.523 30 10 IAEE C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)cc1 575229012 HLTAEJNADMCLOV-GCVOUQLGSA-N 428.434 -1.941 30 10 IAEE in-vitro C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(C)(=O)=O 1748860192 XTJWMRWPXIPBKP-CQSZACIVSA-N 444.539 -1.767 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1 1302921818 UOXXINYBUXZHSB-UHFFFAOYSA-N 439.519 -1.273 30 10 IAEE Nc1nc2c(nc(N/N=C/c3ccc(O)cc3O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 102965111 JALOBGCHOYFPIW-PNQWPSOESA-N 433.381 -1.830 30 10 IAEE C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1286790802 PLKKBUGJDDSJIW-OAHLLOKOSA-N 441.496 -1.411 30 10 IAEE O=C1C=CC=N/C1=C(/O)NCCC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1 1318845701 LHPUDGFPXRZRMR-WUKNDPDISA-N 427.483 -1.376 30 10 IAEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H]2NC(=O)CC[C@@H]2C1 1749650688 FJQNWEUSWGKSMA-YNEHKIRRSA-N 425.515 -1.095 30 10 IAEE COc1cccc(/C=N/Nc2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1O 27475342 QOCJYGNFEFULSF-OKUBYXRUSA-N 447.408 -1.527 30 10 IAEE biogenic C#CCNS(=O)(=O)N1CCN(C(=O)NCC2(N3CCOCC3)CCOCC2)CC1 1251760249 ZYGFDGGNTJXVHY-UHFFFAOYSA-N 429.543 -1.337 30 10 IAEE O=C(ON1C(=O)CCC1=O)c1cc(C(=O)ON2C(=O)CCC2=O)cc(P(=O)(O)O)c1 1887582265 BSIHZHMYNBOZKA-UHFFFAOYSA-N 440.257 -1.069 30 10 IAEE C=C[C@@H]1CS[C@@H]2[C@@H](NC(=O)/C(=N/OCC(=O)O)c3c[nH]c(=N)[nH]3)C(=O)N2[C@H]1C(=O)O 334161450 AZYSKDONICKLDX-ZKCDRHCASA-N 438.422 -1.717 30 10 IAEE COCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CCN1CCOCC1 1317748725 YDQFTJRDPNNFIR-UHFFFAOYSA-N 446.533 -1.759 30 10 IAEE C#CCN(c1nnc(-c2cnn(C)c2)n1CCS(=O)(=O)NC)[C@@H]1CCS(=O)(=O)C1 1740619826 AAUXMIKLPWCPAT-CQSZACIVSA-N 441.539 -1.146 30 10 IAEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCOCCS(C)(=O)=O 1300464746 HSHVTFLHNNXJSS-AWEZNQCLSA-N 449.555 -1.258 30 10 IAEE C=C(Cl)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1705747630 QTESFRBKUBCWSF-QWRGUYRKSA-N 431.906 -1.212 30 10 IAEE CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O 28017634 ILZRNOORCXZNOM-RYUDHWBXSA-N 427.506 -1.474 30 10 IAEE Cn1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CCN3CCOCC3)c2=O)cn1 838533649 LDZAQTZFJVZCMS-UHFFFAOYSA-N 428.518 -1.243 30 10 IAEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n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biogenic,in-vitro C#CCNC(=O)CN1CCN(C(=O)Cc2cc(F)c(OC)c(S(N)(=O)=O)c2)CC1 728531368 IFDOLKMPMKOHCR-UHFFFAOYSA-N 426.470 -1.082 30 10 IAEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H]2CCC(=O)N[C@H]2C1 1749650685 FJQNWEUSWGKSMA-AVGNSLFASA-N 425.515 -1.095 30 10 IAEE C#CC[C@H]1NC(=O)CN(CCNC2CCCC2)C(=O)C[C@@H]2O[C@H](CNC1=O)[C@H](O)[C@@H]2O 2080414156 RXGQLYLBAKZIGY-YMBUTIGBSA-N 436.509 -2.136 30 10 IAEE C[S@](=O)CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 605694805 GMMLNKINDDUDCF-VSZHFRNHSA-N 437.514 -1.799 30 10 IAEE biogenic C#CCN(C(=O)COCC(=O)N(CC#C)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1319120069 MJFPJBAKHGVSBB-HOTGVXAUSA-N 444.531 -1.699 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)CCN2CCN(C(=O)[C@@H]3CCCO3)CC2)CC1 1558072884 HCHVTNYGVNTDLI-KRWDZBQOSA-N 441.554 -1.689 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)CC1 1683665975 MGVMBECFYMSAJV-UHFFFAOYSA-N 436.560 -2.642 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)NC)c2)CC1 1644281810 MLUALRFWOGTQFF-UHFFFAOYSA-N 430.508 -1.171 30 10 IAEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2CCOC[C@H]2C1 1722692075 WHFZPPVWGGDQGA-UONOGXRCSA-N 427.531 -1.289 30 10 IAEE C=CCc1ccc(O[C@H]2O[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1 257402287 DAELTTGCCPRYTP-UBMBBLIISA-N 442.461 -1.554 30 10 IAEE endogenous,in-man C#CCNS(=O)(=O)N1CCN(C(=O)C2CCC(NC(=O)COCCOC)CC2)CC1 1636475408 HBPUJVNZMHTVFJ-UHFFFAOYSA-N 444.554 -1.064 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)CC1 1588199488 QQIDNAQMPBKLAM-ZIAGYGMSSA-N 432.524 -2.366 30 10 IAEE C=CCNC(=O)Cn1c(CC2CC2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1540873835 LKKGOEFNZPGFAS-UHFFFAOYSA-N 443.512 -1.001 30 10 IAEE CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)C(=O)NCc1ccc(C#N)cc1F)C2 586864918 RKZXPNYBIPTCFM-UHFFFAOYSA-N 429.412 -1.198 30 10 IAEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCNS(C)(=O)=O)CC1 1359029116 OUKBKVGMOOGQRL-CYBMUJFWSA-N 433.560 -1.807 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3s2)CC1 1588199010 FFBLMXMRPQNYHV-UHFFFAOYSA-N 425.492 -1.476 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@H](C)O)cc2)CC1 1632965558 AWAJUVXDJRGGKW-AWEZNQCLSA-N 444.535 -1.429 30 10 IAEE Nc1nc(O)c2nc(N/N=C\c3ccc4c(c3)OCO4)n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1 253577512 XDLUKBWEPBTNEL-KYATUGFHSA-N 445.392 -1.100 30 10 IAEE C[S@](=O)CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 605694802 GMMLNKINDDUDCF-BTFWHTADSA-N 437.514 -1.799 30 10 IAEE biogenic C#CCN(c1nnc(COCC)n1C[C@@]1(O)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1507639474 YKWHFAJXUWSOAQ-YOEHRIQHSA-N 446.551 -1.009 30 10 IAEE C#CCNS(=O)(=O)N1CCN(CC(=O)NCc2ccc(S(C)(=O)=O)cc2)CC1 1645163605 VULWHXCHXAOJCP-UHFFFAOYSA-N 428.536 -1.209 30 10 IAEE N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2cnn3ccccc23)c(=O)n1CC(N)=O 729672323 IIURISLURWPQTB-UHFFFAOYSA-N 438.469 -1.595 30 10 IAEE Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(CC(=O)N4CCOCC4)CC3)CC2)o1 29704574 XVMCCAIYGBWUSA-UHFFFAOYSA-N 445.524 -1.020 30 10 IAEE C[C@H](CC(=O)N1CCN2[C@H](CNS2(=O)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21 1178721097 NERVTPHRJZEKFK-VXGBXAGGSA-N 427.508 -1.136 30 10 IAEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)CC1 1301501476 XNOQGOOBXUXTDA-CYBMUJFWSA-N 441.514 -1.761 30 10 IAEE COc1cccc(C(=O)/C=C/C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)c1 1866234145 ZKHSKORNSGOCCQ-AATRIKPKSA-N 434.405 -2.017 30 10 IAEE NCCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(=O)O 30731116 OPWUFXYXNVOKQD-KBPBESRZSA-N 448.590 -2.066 30 10 IAEE biogenic,in-vitro C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCS(=O)(=O)NC)CC1 1588923801 MJXWWHIUPAONHS-CQSZACIVSA-N 437.526 -1.256 30 10 IAEE C=CCc1ccc(O[C@H]2O[C@@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1 257402286 DAELTTGCCPRYTP-SAQMEDFXSA-N 442.461 -1.554 30 10 IAEE endogenous,in-man C=CCc1ccc(O[C@H]2O[C@@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1 257402285 DAELTTGCCPRYTP-OKSYIIHRSA-N 442.461 -1.554 30 10 IAEE endogenous,in-man C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cn(C)nc2Br)CC1 1213522241 OGGHEEONDYGBFI-UHFFFAOYSA-N 426.318 -1.044 30 10 IAEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N1CCOCC1 1740608355 ASWPCMOQEPGCHN-AWEZNQCLSA-N 426.499 -1.461 30 10 IAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cccc(-c3nnnn3C)c2)CC1 1665179992 UUIKKGJNOQJRDT-UHFFFAOYSA-N 425.496 -1.349 30 10 IAEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)C1 1749669325 JAEHLJINTXQYOA-CYBMUJFWSA-N 441.514 -1.808 30 10 IAEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@H](C(=O)NC)C1 1760556259 XVBZXPGPBOLDCG-STQMWFEESA-N 426.499 -1.219 30 10 IAEE C=CCOC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O 2037826438 BYVZAAFFTWSDID-MBXAMYNISA-N 425.387 -4.477 30 10 IAEE COc1cc(C=NNc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1O 254390979 ACGPPAIPQPXQAN-YGSHXTJESA-N 447.408 -1.114 30 10 IAEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1760555487 GORVBVCXFGWZAK-UONOGXRCSA-N 438.510 -1.470 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](CCSC)NS(=O)(=O)CC)CC1 1632960166 BUFOODGEHNDWDZ-ZDUSSCGKSA-N 426.586 -1.341 30 10 IAEE Nc1nc(O)c2nc(N/N=C/c3ccc(O)cc3O)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 253498336 JALOBGCHOYFPIW-GTAKBIQLSA-N 433.381 -1.417 30 10 IAEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1286793661 ISUZPTKSBAVYFU-LZWOXQAQSA-N 447.496 -1.549 30 10 IAEE C#CCN(c1nnc(COCC)n1C[C@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1507639464 YKWHFAJXUWSOAQ-RHSMWYFYSA-N 446.551 -1.009 30 10 IAEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1286388796 BUKOAMNTZCTMIR-CHWSQXEVSA-N 429.524 -1.100 30 10 IAEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(C)(=O)=O 1588386232 NZSCKYOGZDAUIV-CYBMUJFWSA-N 434.544 -1.380 30 10 IAEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2CCOC[C@H]2C1 1722692076 WHFZPPVWGGDQGA-ZIAGYGMSSA-N 427.531 -1.289 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCCN(CCN3CCOCC3)C2)CC1 1245969052 BQJTVZQBURMGSC-SFHVURJKSA-N 442.586 -1.422 30 10 IAEE CC1(C)OB(c2cnc(S(=O)(=O)C[C@@H]3CCN(C(=O)[C@H](O)CO)C3)nc2)OC1(C)C 204881221 OYSGKUNHYIZJRV-TZMCWYRMSA-N 441.315 -1.249 30 10 IAEE C#C/C=C/C[S@@+](CC[C@@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 613828913 VRPMCDFAWCIFTF-VQAREMKNSA-O 449.513 -1.363 30 10 IAEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCS(=O)(=O)NC)CC1 1359030455 WKJGRGDFGQAYAW-CYBMUJFWSA-N 433.560 -1.807 30 10 IAEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](CNC(C)=O)C1 1722698829 NHQZBIBOVIQPAE-HUUCEWRRSA-N 440.526 -1.176 30 10 IAEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCS(=O)(=O)C1 1722353709 ZGQRHLSFKNOFRA-XJKSGUPXSA-N 447.539 -1.770 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)NCCOC)c2)CC1 1152967579 LULQQOYWCUDLQO-UHFFFAOYSA-N 444.535 -1.163 30 10 IAEE C#CCNC(=O)CN1CCCN(S(=O)(=O)CC2CCN(S(C)(=O)=O)CC2)CC1 795110604 HDNXJQDRUVCTOM-UHFFFAOYSA-N 434.584 -1.255 30 10 IAEE C[S@](=O)/C=C/CC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 201879169 ZFLXCZJBYSPSKU-JZRBKRBXSA-N 435.498 -1.675 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(C[C@@H]3CCCN3CC)C2)CC1 1650846136 LCDHMGZWJRFGBP-IRXDYDNUSA-N 425.555 -1.069 30 10 IAEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCOC1 1539415583 FZVDJBSLROYOLQ-CRAIPNDOSA-N 443.526 -1.152 30 10 IAEE COC(=O)C[C@@H]1CS(=O)(=O)CCN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21 1544053672 MGAMIDDBWMLJQC-LLVKDONJSA-N 429.476 -1.086 30 10 IAEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1760186082 KFKSCGRAEJDKOJ-UONOGXRCSA-N 443.551 -1.105 30 10 IAEE C=CCc1ccc(O[C@H]2O[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1 257402288 DAELTTGCCPRYTP-UIHRKFRYSA-N 442.461 -1.554 30 10 IAEE endogenous,in-man C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@@H](C)O)cc2)CC1 1632965559 AWAJUVXDJRGGKW-CQSZACIVSA-N 444.535 -1.429 30 10 IAEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)N1CCOCC1 1587990160 TWIFVZCAPANODJ-HNNXBMFYSA-N 440.526 -1.071 30 10 IAEE OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=NNc1nc(N2CCCCC2)nc(N2CCCCC2)n1 254488323 AFIGTVXPQVRFBQ-QXSJWSMHSA-N 439.517 -1.314 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccn(CC(=O)N3CCOCC3)n2)CC1 1215364195 RYNWOAXNLTUBEO-UHFFFAOYSA-N 439.498 -1.641 30 10 IAEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCS(=O)(=O)NC)CC1 1359030456 WKJGRGDFGQAYAW-ZDUSSCGKSA-N 433.560 -1.807 30 10 IAEE C=CCS(=O)(=O)CCn1c([C@H]2CCCO2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1749741279 WCRCFEGWBUJNHT-ZIAGYGMSSA-N 438.510 -1.123 30 10 IAEE CC1(C)OB(c2cnc(S(=O)(=O)[C@@H]3CCN(C(=O)[C@H](O)CO)C3)nc2)OC1(C)C 204879975 JJZSIPSVHKDWQX-CHWSQXEVSA-N 427.288 -1.496 30 10 IAEE CS(=O)(=O)CCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 238763976 OFKKQTQFWWIRBD-XSDSEFCZSA-N 439.486 -2.523 30 10 IAEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(=O)N(C)C)CC1 1539468333 DTBUMJSGACKCCQ-CYBMUJFWSA-N 439.542 -1.058 30 10 IAEE COc1cccc(C(=O)C=CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)c1 2320927627 ZKHSKORNSGOCCQ-UHFFFAOYSA-N 434.405 -2.017 30 10 IAEE CC1(C)OB(c2cnc(S(=O)(=O)[C@@H]3CCCN(C(=O)[C@@H](O)CO)C3)nc2)OC1(C)C 204879852 WGWBJQPERHXWSB-KGLIPLIRSA-N 441.315 -1.106 30 10 IAEE C#CCN(c1nnc(COCC)n1C[C@@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1507639456 YKWHFAJXUWSOAQ-PBHICJAKSA-N 446.551 -1.009 30 10 IAEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)COC)CC1 1595550313 CGHFEUGVTCUTFC-CQSZACIVSA-N 440.526 -1.223 30 10 IAEE O=S(=O)(O)O/N=C(\Cc1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 257615172 WWBNBPSEKLOHJU-FGRWCMGDSA-N 425.437 -1.399 30 10 IAEE biogenic OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1 254765714 ZLRJIWCKOYOIAS-XUXIUFHCSA-N 443.461 -3.622 30 10 IAEE Nc1nc(O)c2nc(NN=Cc3ccc4c(c3)OCO4)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 1082830904 XDLUKBWEPBTNEL-QOFRNUMZSA-N 445.392 -1.100 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2c(C)nn(C)c2C)CC1 1455115330 OFCYROWLZWNFGT-CYBMUJFWSA-N 446.555 -1.684 30 10 IAEE C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1760555486 GORVBVCXFGWZAK-KGLIPLIRSA-N 438.510 -1.470 30 10 IAEE O=S(=O)(O)O/N=C(/Cc1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1086463273 WWBNBPSEKLOHJU-HEARZTSPSA-N 425.437 -1.399 30 10 IAEE biogenic C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)N(C)C)CC1 1722438017 RQXKZZDRHXUOOX-OAHLLOKOSA-N 439.542 -1.546 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CCCCN2C(=O)c2ccc(O)nn2)CC1 1152973743 NFJSOOSLWBVNLK-OAHLLOKOSA-N 436.494 -1.211 30 10 IAEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)NC2CC2)CC1 1740958256 MGVXFCBQKMLLNH-HNNXBMFYSA-N 430.513 -1.068 30 10 IAEE C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)[C@@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12 100037181 IWFHNYCDKMICPE-LCPGQWDMSA-N 442.424 -1.065 30 10 IAEE world Nc1nc(O)c2nc(N/N=C/c3ccc(O)cc3O)n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1 253498337 JALOBGCHOYFPIW-HCTVZOBASA-N 433.381 -1.417 30 10 IAEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1301510379 WCLRUCLMKRFNEQ-ZDUSSCGKSA-N 430.469 -2.150 30 10 IAEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)NC 1760117292 NTFXITNSATWFFJ-OLZOCXBDSA-N 434.544 -1.382 30 10 IAEE C#CCN(c1nnc([C@H]2CCOC2)n1CCS(=O)(=O)NC)[C@H]1CCS(=O)(=O)C1 1286394802 PRJUJUVFZCVRFX-KBPBESRZSA-N 431.540 -1.042 30 10 IAEE CS(=O)(=O)CCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1086455193 OFKKQTQFWWIRBD-LYWKCSMUSA-N 439.486 -2.523 30 10 IAEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1301578555 DKDVCKOQZHEWST-CQSZACIVSA-N 448.509 -1.574 30 10 IAEE CC1(C)OB(c2cnc(S(=O)(=O)C3CCN(C(=O)[C@@H](O)CO)CC3)nc2)OC1(C)C 204880408 LGDJQRBFRMSYHE-AWEZNQCLSA-N 441.315 -1.106 30 10 IAEE Nc1nc2c(nc(N/N=C\c3ccc4c(c3)OCO4)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 59382137 XDLUKBWEPBTNEL-UAGQMBLSSA-N 445.392 -1.512 30 10 IAEE C=CCOc1ccccc1OCC(=O)N(CC(=O)NCC(=O)NCC(=O)O)C(=O)CN 1866315515 BTPKPNNYUCASML-UHFFFAOYSA-N 436.421 -1.739 30 10 IAEE CN1CCN(C(=O)CN2CCC(N(C)C(=O)Cn3cc(C#N)c(O)nc3=O)CC2)CC1 1585049136 BTYOIWYOPJWKBW-UHFFFAOYSA-N 431.497 -1.483 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)CC1 1471450983 MDZBGKZDBFETJS-UHFFFAOYSA-N 446.507 -1.474 30 10 IAEE C=CCNC(=O)Cn1c([C@H](C)OCCOC)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1760516849 WOWQNLOXKMFWHD-KBPBESRZSA-N 435.485 -1.549 30 10 IAEE OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=NNc1nc(N2CCCCC2)nc(N2CCCCC2)n1 254488321 AFIGTVXPQVRFBQ-JONQDZQNSA-N 439.517 -1.314 30 10 IAEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(S(C)(=O)=O)CC1 1760510046 CWASMRZGONARER-ZDUSSCGKSA-N 434.544 -1.121 30 10 IAEE O=S(=O)(O)ON=C(C[C@H](O)c1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 255211640 GAPDDBFHNYHZIS-YQBXUVTMSA-N 439.464 -1.224 30 10 IAEE in-vitro N#C[C@@H](O[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 2085864480 YYYCJNDALLBNEG-HBLCCUOZSA-N 427.406 -2.469 30 10 IAEE O=S(=O)(O)O/N=C(/Cc1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 1086463272 WWBNBPSEKLOHJU-DCIOHJSYSA-N 425.437 -1.399 30 10 IAEE biogenic C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1690655248 MDWFTKCLMLQNMF-CYBMUJFWSA-N 430.469 -2.037 30 10 IAEE C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)[C@H](C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12 2080652532 IWFHNYCDKMICPE-LIIFLCROSA-N 442.424 -1.065 30 10 IAEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCS(=O)(=O)C1 1301296883 KSTSTEANOYTHKJ-CJNGLKHVSA-N 449.555 -1.217 30 10 IAEE Nc1nc(=O)c2ncn([C@H](C=O)O[C@H](C=O)CO[P@@](=O)(O)OP(=O)(O)O)c2[nH]1 25759248 JQJHUCJWAVEIRS-RITPCOANSA-N 441.186 -1.790 30 10 IAEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(S(C)(=O)=O)CC1 1595789513 VFRMYGILNNOMLE-ZDUSSCGKSA-N 446.555 -1.088 30 10 IAEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)c1cc[nH]n1 1760175614 NOWGDNDWSNWRJG-CQSZACIVSA-N 436.498 -1.167 30 10 IAEE C[S@](=O)C=CCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 2333115198 ZFLXCZJBYSPSKU-JQDJKBNHSA-N 435.498 -1.675 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC2CCN(S(=O)(=O)CC)CC2)CC1 1312473483 YSORBUCAPJKIAC-UHFFFAOYSA-N 435.572 -1.157 30 10 IAEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)N(C)C 1539179916 UFPQJBRZOAIATC-CYBMUJFWSA-N 434.544 -1.428 30 10 IAEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCOC1 1539415591 FZVDJBSLROYOLQ-YJBOKZPZSA-N 443.526 -1.152 30 10 IAEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N1CCOCC1 1740608358 ASWPCMOQEPGCHN-CQSZACIVSA-N 426.499 -1.461 30 10 IAEE Nc1nc(O)c2nc(NN=Cc3ccc4c(c3)OCO4)n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1 1082830907 XDLUKBWEPBTNEL-YGSHXTJESA-N 445.392 -1.100 30 10 IAEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC(=O)N1 1286467882 VXLVLPNZQQHJNB-HUUCEWRRSA-N 440.526 -1.024 30 10 IAEE C=CCOC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O 65734160 BYVZAAFFTWSDID-VTGINXFSSA-N 425.387 -4.477 30 10 IAEE in-vitro C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1286388798 BUKOAMNTZCTMIR-QWHCGFSZSA-N 429.524 -1.100 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N[C@H](C)CO)cc2)CC1 1643372578 RLGHXOVTDKPXNU-CQSZACIVSA-N 444.535 -1.429 30 10 IAEE CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@@H]([C@@H](C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)C/N=C/N 136300516 VFBPKQSATYZKRX-RMALBTJQSA-N 432.522 -3.557 30 10 IAEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N1CCOCC1 1286448348 SHPYMOJCOZSENB-OAHLLOKOSA-N 440.526 -1.071 30 10 IAEE COc1cccc(C=NNc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1O 254386745 QOCJYGNFEFULSF-DPBRGUSISA-N 447.408 -1.114 30 10 IAEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C(=O)NC)C1 1301500653 OMWJCGNWCVWYCA-CHWSQXEVSA-N 426.499 -1.566 30 10 IAEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(S(C)(=O)=O)CC1 1359303994 HPUHMADMOZBWIN-UHFFFAOYSA-N 425.515 -1.216 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1 1471450667 GQDSJIDHLLPGAN-AWEZNQCLSA-N 439.519 -1.163 30 10 IAEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)N(C)C 1539179919 UFPQJBRZOAIATC-ZDUSSCGKSA-N 434.544 -1.428 30 10 IAEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(C)(=O)=O 1748860191 XTJWMRWPXIPBKP-AWEZNQCLSA-N 444.539 -1.767 30 10 IAEE C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@@H]3O)[C@H](O)[C@H](O)[C@@H]2O)cc1 110343849 HLTAEJNADMCLOV-ARMJXJJGSA-N 428.434 -1.941 30 10 IAEE CC1=CC(=O)[C@H](O)[C@@]2(C)[C@@H]3[C@H](O)[C@@H](O)[C@]4(CO)OC[C@@]35[C@H](C[C@H]12)OC(=O)[C@@H](O)[C@]45O 2085667708 QXKKRGMRXXMDDP-CNSPZVOMSA-N 426.418 -2.981 30 10 IAEE CSC(=S)N/N=C/[C@H](O)[C@H](O)[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO 1615950446 VWGPANVPJXAXAK-CAQBOUNFSA-N 446.500 -4.530 30 10 IAEE COc1cccc(C(=O)C=CC(=O)N(CC(=O)NCC(=O)O)C(=O)CNC(=O)CN)c1 2325235330 VQVBAJABOKOPQZ-UHFFFAOYSA-N 434.405 -1.935 30 10 IAEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C(=O)NC)C1 1301500665 OMWJCGNWCVWYCA-QWHCGFSZSA-N 426.499 -1.566 30 10 IAEE CC1(C)OB(c2cnc(S(=O)(=O)C[C@H]3CCCN3C(=O)[C@@H](O)CO)nc2)OC1(C)C 204881046 SZKXLMGZSXJJCX-KGLIPLIRSA-N 441.315 -1.106 30 10 IAEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H]2OCO[C@@H]2C1 1749670053 QSBIJTLXXKAOJF-HZSPNIEDSA-N 442.498 -1.525 30 10 IAEE C=CCNC(=O)Cn1c([C@@H](C)OCCOC)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1760516852 WOWQNLOXKMFWHD-ZIAGYGMSSA-N 435.485 -1.549 30 10 IAEE N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1 603944526 CDHKSMQVQYQRLQ-UHFFFAOYSA-N 435.506 -1.160 30 10 IAEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@]2(CNC(=O)C2)C1 1595476669 MSNXDOMNPYHZLC-PXAZEXFGSA-N 425.515 -1.093 30 10 IAEE Nc1nc2c(nc(N/N=C\c3ccc4c(c3)OCO4)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 59382136 XDLUKBWEPBTNEL-LFSRAULRSA-N 445.392 -1.512 30 10 IAEE C[C@H]1c2cccc(O)c2C(=O)[C@H]2[C@H](O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]12 585657661 ZEFITMOSFOPCGE-YYKHPECCSA-N 446.456 -1.183 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@](C)(O)CN2C(=O)NC3(CCCC3)C2=O)CC1 1643372510 ORDBUGPHWMRRNT-QGZVFWFLSA-N 441.510 -1.786 30 10 IAEE CC1(C)OB(c2cnc(S(=O)(=O)C[C@@H]3CCCN3C(=O)[C@H](O)CO)nc2)OC1(C)C 204880985 SZKXLMGZSXJJCX-UONOGXRCSA-N 441.315 -1.106 30 10 IAEE OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=NNc1nc(N2CCCCC2)nc(N2CCCCC2)n1 254488325 AFIGTVXPQVRFBQ-UGUYLWEFSA-N 439.517 -1.314 30 10 IAEE C=CCN1C(=O)C(=O)N(CC(=O)N2CC(=O)NCC23CN(C(=O)OC(C)(C)C)C3)C1=O 1133309572 WDQAURPXAKRFTR-UHFFFAOYSA-N 435.437 -1.089 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2CCN(C(=O)OC(C)(C)C)CC2=O)CC1 1175514672 DALPGGMHGFFZJY-UHFFFAOYSA-N 443.526 -1.323 30 10 IAEE C#CCNC(=O)CN1CCN(C(=O)c2cnc3c(c2CC)c(=O)n(C)c(=O)n3C)CC1 754004647 LWROEXFNTAGNAJ-UHFFFAOYSA-N 426.477 -1.298 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H](CS(=O)(=O)N(C)C)C(F)(F)F)CC1 1466502904 VFUGCFDYLFCPPU-LLVKDONJSA-N 449.477 -1.397 30 10 IAEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C)C(=O)C1 1508132546 ZMTGQERUCPOIIB-GFCCVEGCSA-N 434.544 -1.233 30 10 IAEE Nc1nc(O)c2nc(N/N=C\c3ccc4c(c3)OCO4)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 253577511 XDLUKBWEPBTNEL-APLRVROTSA-N 445.392 -1.100 30 10 IAEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)COC)CC1 1595550312 CGHFEUGVTCUTFC-AWEZNQCLSA-N 440.526 -1.223 30 10 IAEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(C)(=O)=O 1740639391 APZULZCHTBQAQI-CQSZACIVSA-N 429.524 -1.272 30 10 IAEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1359291956 FOAVVEARMWJAQR-OLZOCXBDSA-N 440.530 -1.254 30 10 IAEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1760186083 KFKSCGRAEJDKOJ-ZIAGYGMSSA-N 443.551 -1.105 30 10 IAEE COC1=C(OC)C(=O)c2c(O)c(S[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c2C1=O 503983749 AUIBSIJWVKVSCV-YQWGDUPXSA-N 444.414 -1.127 30 10 IAEE biogenic C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc3c(cc2OC)NC(=O)CO3)CC1 1656642202 OPACPUCEALALKC-UHFFFAOYSA-N 444.491 -1.200 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc3c(=O)n(C)c(=O)n(C)c3c2)CC1 1673121975 KLBFNDYBZVMUIA-UHFFFAOYSA-N 434.478 -1.146 30 10 IAEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H]2CCC(=O)N[C@H]2C1 1749650687 FJQNWEUSWGKSMA-XQQFMLRXSA-N 425.515 -1.095 30 10 IAEE Nc1nc(O)c2nc(NN=Cc3ccc4c(c3)OCO4)n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1 1082830905 XDLUKBWEPBTNEL-QZDOHJIMSA-N 445.392 -1.100 30 10 IAEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCNS(C)(=O)=O 1587988758 BDTPKBLJJUHMGB-ZDUSSCGKSA-N 434.544 -1.380 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(C[C@@H]3CCCN3CC)C2)CC1 1650846137 LCDHMGZWJRFGBP-SJORKVTESA-N 425.555 -1.069 30 10 IAEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCO[C@@H](C(=O)NC)C1 1722724670 CTNHCRGXPOFBJK-CYBMUJFWSA-N 428.515 -1.032 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)CNS(=O)(=O)c2c(F)cccc2F)CC1 1643370128 RWCDRJIVZGUGFL-UHFFFAOYSA-N 436.462 -1.145 30 10 IAEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCS(=O)(=O)C[C@H]2C(=O)OC(C)(C)C)C1=O 1583704109 FNUPNZXRTLFKJM-NSHDSACASA-N 429.451 -1.070 30 10 IAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2S(=O)(=O)NC)CC1 1213522440 QJYKWSVBXPMMTK-UHFFFAOYSA-N 436.537 -1.631 30 10 IAEE COC1=C(OC)C(=O)c2c(O)c(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc(O)c2C1=O 503983747 AUIBSIJWVKVSCV-GAIZQENZSA-N 444.414 -1.127 30 10 IAEE biogenic C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2c(C)nn(CCN(C)C)c2C)CC1 1665749811 FBCFNIXYYXXSFU-UHFFFAOYSA-N 432.572 -1.165 30 10 IAEE C[S@](=O)/C=C/CC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1086463276 ZFLXCZJBYSPSKU-WEMRKXHHSA-N 435.498 -1.675 30 10 IAEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)CC1 1722698535 HCOKJBYBDAYJGV-ZDUSSCGKSA-N 446.555 -1.518 30 10 IAEE C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O 31158225 OKNPZRJNRSGKME-HUHXKEGASA-N 448.509 -1.043 30 10 IAEE biogenic C#CCNS(=O)(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1 1455119716 RTBIHNXFOALECN-UHFFFAOYSA-N 425.492 -1.552 30 10 IAEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCS(=O)(=O)C1 1301296887 KSTSTEANOYTHKJ-XJKSGUPXSA-N 449.555 -1.217 30 10 IAEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCN(C)C1 1740640514 OZCAVUDKCAPLKQ-LPHOPBHVSA-N 436.538 -1.250 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CCC[C@]23NC(=O)N(C)C3=O)CC1 1312174623 STNQOPWPXTWPBX-GUYCJALGSA-N 426.499 -1.498 30 10 IAEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)NC)CC1 1740960354 PWCQDPZJRDHZDK-ZDUSSCGKSA-N 425.515 -1.056 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCN(CCN3CCOCC3)C2)CC1 1631505497 DQWGHADOSRSTMJ-QGZVFWFLSA-N 428.559 -1.812 30 10 IAEE CCOC(=O)CON=C(C(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1cc[nH]n1 789944296 QRTNMNGUWMPGQV-UHFFFAOYSA-N 436.469 -1.304 30 10 IAEE C#CCNC(=O)CN1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccc(Cl)cc2)CC1 1297516335 HNMFKSAAFQTHOJ-INIZCTEOSA-N 442.925 -1.127 30 10 IAEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2CCNS(C)(=O)=O)CC1 1300711222 UAKMBMKIHVHWIT-UHFFFAOYSA-N 439.542 -1.069 30 10 IAEE CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@@H]([C@H](C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)C/N=C/N 136300483 VFBPKQSATYZKRX-QOQGZJGXSA-N 432.522 -3.557 30 10 IAEE COc1cccc(/C=N/Nc2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O 102965106 QOCJYGNFEFULSF-UGISDXAGSA-N 447.408 -1.527 30 10 IAEE biogenic COc1cc(C)nc(C=c2sc(=C(C#N)C(=O)N3CCS(=O)(=O)CC3)n(C)c2=O)c1 611466196 LKBIFQHGECDGRE-UHFFFAOYSA-N 448.526 -1.081 30 10 IAEE CC1(C)OB(c2cnc(S(=O)(=O)C[C@H]3CCCN3C(=O)[C@H](O)CO)nc2)OC1(C)C 204881011 SZKXLMGZSXJJCX-ZIAGYGMSSA-N 441.315 -1.106 30 10 IAEE COC(=O)C[C@H]1CS(=O)(=O)CCN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21 1544053691 MGAMIDDBWMLJQC-NSHDSACASA-N 429.476 -1.086 30 10 IAEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)C1 1589069035 HXODIZGCEUCJGO-ZDUSSCGKSA-N 428.540 -1.086 30 10 IAEE CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)O 90609141 GQPYONCCJOUBGN-XUXIUFHCSA-N 433.575 -1.023 30 10 IAEE O=S(=O)(O)ON=C(Cc1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 255278191 WWBNBPSEKLOHJU-LPUQOGTASA-N 425.437 -1.399 30 10 IAEE in-vitro C#CCNS(=O)(=O)N1CCN(C(=O)NCCS(=O)(=O)N2CCSCC2)CC1 1678414909 QFKJIEZUFMTORK-UHFFFAOYSA-N 439.585 -1.840 30 10 IAEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)N1CCOCC1 1587990161 TWIFVZCAPANODJ-OAHLLOKOSA-N 440.526 -1.071 30 10 IAEE C=CCNC(=O)CN1CCN(C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1 758656608 AMPFYTYBNXONOV-CQSZACIVSA-N 425.511 -1.402 30 10 IAEE C=CCNC(=O)CN1CCN(C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1 758656606 AMPFYTYBNXONOV-AWEZNQCLSA-N 425.511 -1.402 30 10 IAEE CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257501524 OFKKQTQFWWIRBD-HYCSBFIESA-N 439.486 -2.523 30 10 IAEE endogenous,in-man C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1286790799 PLKKBUGJDDSJIW-HNNXBMFYSA-N 441.496 -1.411 30 10 IAEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1690669041 RTMUMFQVXJCFCT-UHFFFAOYSA-N 441.496 -1.092 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C(C)=O)cc2)CC1 1471450842 JZKBOGVUWXZLGI-UHFFFAOYSA-N 442.519 -1.221 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1 1636475391 GJEDNTFRTLXBLB-UHFFFAOYSA-N 425.492 -1.663 30 10 IAEE O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CCN(CC(=O)N2CCOCC2)CC1 917524870 OBNQPGHDVXOMBO-UHFFFAOYSA-N 435.506 -1.272 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1 1478145198 ZJICIAXZARAEIF-YHUYYLMFSA-N 435.506 -1.412 30 10 IAEE N#CC1(C[C@H](O)CN2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)CCOCC1 1459698940 ACXRFRXMBOCRJS-IRXDYDNUSA-N 428.555 -1.021 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(C[C@H]3CCCN3CC)C2)CC1 1650846134 LCDHMGZWJRFGBP-DLBZAZTESA-N 425.555 -1.069 30 10 IAEE NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O 33902543 AUZADXNWQMBZOO-JYJNAYRXSA-N 434.497 -1.124 30 10 IAEE N#Cc1cn(C2CN(C(=O)CCN3CCN(C(=O)[C@H]4CCCO4)CC3)C2)c(=O)nc1O 1180999743 DVZUYVZFJCYOEO-MRXNPFEDSA-N 430.465 -1.083 30 10 IAEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCN(C)C2)CC1 1705633386 PVADXLZGNHHALH-QAPCUYQASA-N 425.559 -1.290 30 10 IAEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1507654156 WTIAKMZAXWWENL-WMLDXEAASA-N 426.520 -1.197 30 10 IAEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1359291958 FOAVVEARMWJAQR-STQMWFEESA-N 440.530 -1.254 30 10 IAEE COc1cccc(C(=O)/C=C/C(=O)N(CC(=O)NCC(=O)NCC(=O)O)C(=O)CN)c1 1866392241 ZNZJJHONPSJALM-AATRIKPKSA-N 434.405 -1.935 30 10 IAEE C[S@](=O)CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 605694803 GMMLNKINDDUDCF-CMEVVPCKSA-N 437.514 -1.799 30 10 IAEE biogenic C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)N(C)C 1748671831 NEDFEBPBEZRWOJ-UONOGXRCSA-N 448.571 -1.040 30 10 IAEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCN(C)C1 1740640515 OZCAVUDKCAPLKQ-QFBILLFUSA-N 436.538 -1.250 30 10 IAEE Cn1ccnc(N2CCN(CC#CCN3CCN(c4nccn(C)c4=O)CC3)CC2)c1=O 565589867 YHWCRIYAQBALGV-UHFFFAOYSA-N 438.536 -1.178 30 10 IAEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCC(=O)NC 1749669131 HTDMFCYWLIMJFK-ZDUSSCGKSA-N 443.530 -1.515 30 10 IAEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)COC)CC1 1301477962 GEUJXDZQTYTHDX-CYBMUJFWSA-N 443.530 -1.515 30 10 IAEE OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 239439118 ZLRJIWCKOYOIAS-FQUUOJAGSA-N 443.461 -3.622 30 10 IAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCCO3)CC1 1475623271 XLCFUJKHYHFXKK-UHFFFAOYSA-N 428.492 -1.417 30 10 IAEE C[S@](=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 504145354 GMMLNKINDDUDCF-BNSGUVFASA-N 437.514 -1.799 30 10 IAEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1740617076 LIYSJCPLORGLFQ-CHWSQXEVSA-N 446.555 -1.397 30 10 IAEE C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCN3CCOCC3)CN21 15708467 OKCHFXXDXSXLEU-BBWFWOEESA-N 436.582 -1.746 30 10 IAEE biogenic C[S@](=O)/C=C/CC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 201879148 ZFLXCZJBYSPSKU-HVWOZECNSA-N 435.498 -1.675 30 10 IAEE C=CCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)CC1 24781809 LBKGHVTVTUGVSH-UHFFFAOYSA-N 449.533 -1.133 30 10 IAEE C#CC[C@H]1NC(=O)CN(CCNC2CCCC2)C(=O)C[C@@H]2O[C@H](CNC1=O)[C@@H](O)[C@@H]2O 2080414150 RXGQLYLBAKZIGY-KMJHBWPFSA-N 436.509 -2.136 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)CC1 1588199486 QQIDNAQMPBKLAM-KGLIPLIRSA-N 432.524 -2.366 30 10 IAEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@@H](C(=O)NC)C1 1760556256 XVBZXPGPBOLDCG-CHWSQXEVSA-N 426.499 -1.219 30 10 IAEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)C1=O 523312280 OVQISKSJEHFBSG-UHFFFAOYSA-N 429.455 -2.316 30 10 IAEE C=CCOC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O 65734159 BYVZAAFFTWSDID-QNOHERNSSA-N 425.387 -4.477 30 10 IAEE in-vitro C#CCN(C(=O)COCC(=O)N(CC#C)[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1319120076 MJFPJBAKHGVSBB-IYBDPMFKSA-N 444.531 -1.699 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)CC1 1680988254 LSWWIRKIUTUWHJ-GDBMZVCRSA-N 434.540 -1.483 30 10 IAEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCS(=O)(=O)C1 1722353705 ZGQRHLSFKNOFRA-CJNGLKHVSA-N 447.539 -1.770 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)Cn2c(=O)n(CC)c(=O)c3ccccc32)CC1 1588199361 NCFZGPZGTXUMCD-UHFFFAOYSA-N 433.490 -1.205 30 10 IAEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)CC1 1301501477 XNOQGOOBXUXTDA-ZDUSSCGKSA-N 441.514 -1.761 30 10 IAEE C=C[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1CC(OC)OC 1615811914 HUVIXLWRQSMCLN-OTTUQIDHSA-N 434.438 -1.357 30 10 IAEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1722685528 JGIYKJSFLKHPKU-OLZOCXBDSA-N 439.498 -2.056 30 10 IAEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCS(=O)(=O)N(C)C)CC1 1690112243 SFSZHIKCIRQQNI-CQSZACIVSA-N 447.587 -1.465 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)CSc2nnnn2CC(F)(F)F)CC1 1455114124 ANLVXTHHBISZOT-UHFFFAOYSA-N 427.434 -1.061 30 10 IAEE C#CCNC(=O)CN1CCN(C(=O)c2[nH]n(-c3nc(C)cc(C)n3)c(=O)c2CCO)CC1 1467814504 MDCCCFPDKOFGOB-UHFFFAOYSA-N 441.492 -1.386 30 10 IAEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(C)(=O)=O 1740639384 APZULZCHTBQAQI-AWEZNQCLSA-N 429.524 -1.272 30 10 IAEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNS(C)(=O)=O)CC1 1749010319 PXFMLSKAWAGZAC-AWEZNQCLSA-N 437.526 -1.256 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cnc3c(c2CC)c(=O)n(C)c(=O)n3C)CC1 1632960851 NQWPURGBBLQZSI-UHFFFAOYSA-N 448.505 -1.580 30 10 IAEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(C)(=O)=O 1507536896 FPQBDFMWVBYSTJ-STQMWFEESA-N 434.544 -1.382 30 10 IAEE 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C#CCNS(=O)(=O)N1CCN(C(=O)NCCNS(=O)(=O)c2ccccc2)CC1 1221592450 QONWYSQPSMJZCX-UHFFFAOYSA-N 429.524 -1.240 30 10 IAEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(C)(=O)=O 1705629118 XVTWWQRVSZYNRX-CQSZACIVSA-N 449.555 -1.258 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2nc(S(C)(=O)=O)n3ccccc23)CC1 1175515336 XTIIOQPVLQDIHR-UHFFFAOYSA-N 425.492 -1.037 30 10 IAEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1359291957 FOAVVEARMWJAQR-QWHCGFSZSA-N 440.530 -1.254 30 10 IAEE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@H](O)[C@@H]3[C@H](O)[C@@H]12 71789630 HFGJDTOOQKHXKS-GFVCRYCESA-N 446.412 -1.418 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2cc(F)c(OC)c(S(N)(=O)=O)c2)CC1 1152967760 ONGFQISOEKEOTO-UHFFFAOYSA-N 448.498 -1.364 30 10 IAEE Nc1nc(=O)c2ncn([C@H](C=O)O[C@@H](C=O)CO[P@@](=O)(O)OP(=O)(O)O)c2[nH]1 25759255 JQJHUCJWAVEIRS-WDSKDSINSA-N 441.186 -1.790 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1 1632961363 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C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(C[C@H]3CCCN3CC)C2)CC1 1650846135 LCDHMGZWJRFGBP-IAGOWNOFSA-N 425.555 -1.069 30 10 IAEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H]2OCO[C@@H]2C1 1749670057 QSBIJTLXXKAOJF-MJBXVCDLSA-N 442.498 -1.525 30 10 IAEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)OC[C@H]2C1 1749651156 OUEPKURQHHNNTH-NWDGAFQWSA-N 427.487 -1.169 30 10 IAEE N[C@@H](CS)C(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O 263621339 ZGXSCMBZZVXWGF-AVADNZSQSA-N 444.459 -6.629 30 10 IAEE in-vitro C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)NC2CC2)CC1 1740958257 MGVXFCBQKMLLNH-OAHLLOKOSA-N 430.513 -1.068 30 10 IAEE C#CCCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1740567279 PNFKFHFRSYGODZ-UONOGXRCSA-N 437.526 -1.161 30 10 IAEE COc1cccc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1O 253498361 QOCJYGNFEFULSF-XQWVBHQHSA-N 447.408 -1.114 30 10 IAEE biogenic 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CC1(C)OB(c2cnc(S(=O)(=O)[C@H]3CCCN(C(=O)[C@H](O)CO)C3)nc2)OC1(C)C 204880099 WGWBJQPERHXWSB-UONOGXRCSA-N 441.315 -1.106 30 10 IAEE COc1cc(C=NNc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)ccc1O 254390976 ACGPPAIPQPXQAN-QOFRNUMZSA-N 447.408 -1.114 30 10 IAEE C#C/C=C/C[S@+](CC[C@@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 613828915 VRPMCDFAWCIFTF-YMLVJVKUSA-O 449.513 -1.363 30 10 IAEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(O)CCS(=O)(=O)CC1 1539239307 JWAVNGZYEPUIRF-AWEZNQCLSA-N 443.551 -1.099 30 10 IAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)C2CN(C(=O)c3ccccc3)C2)CC1 1656637456 HYAHNQVNFRGAKW-UHFFFAOYSA-N 426.520 -1.074 30 10 IAEE Cn1nccc1C=c1sc(=C(C#N)C(=O)NC2CC2)n(CCN2CCOCC2)c1=O 502018826 RHRLMELGXKQIKO-UHFFFAOYSA-N 428.518 -1.243 30 10 IAEE C=CCN1C(=O)C(=O)N(CC(=O)N2[C@H](C)SC[C@H]2C(=O)NCCC(=O)OC)C1=O 1642206755 SIBROMPXVQAILC-QWRGUYRKSA-N 426.451 -1.068 30 10 IAEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC[C@@H]1NC(=O)NC1=O 1722351892 LTTBEJIOROJVOO-QWHCGFSZSA-N 439.498 -1.331 30 10 IAEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1722685529 JGIYKJSFLKHPKU-QWHCGFSZSA-N 439.498 -2.056 30 10 IAEE C#CC1(O)CN(C(=O)C2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)C1 1654846345 XMPIHMAIWPHFPZ-UHFFFAOYSA-N 427.504 -1.059 30 10 IAEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCNS(C)(=O)=O)CC1 1359029117 OUKBKVGMOOGQRL-ZDUSSCGKSA-N 433.560 -1.807 30 10 IAEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@]1(O)CCS(=O)(=O)C1 1286419811 GAVUOVSDIGFGKR-PBHICJAKSA-N 443.551 -1.099 30 10 IAEE C=CCS(=O)(=O)CCn1c([C@H]2CCCO2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1749741278 WCRCFEGWBUJNHT-UONOGXRCSA-N 438.510 -1.123 30 10 IAEE C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)[C@H](C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]12 2080652533 IWFHNYCDKMICPE-RFXFFMSHSA-N 442.424 -1.065 30 10 IAEE C[S@](=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 504145355 GMMLNKINDDUDCF-RBYBLYSFSA-N 437.514 -1.799 30 10 IAEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@]2(CNC(=O)C2)C1 1595476672 MSNXDOMNPYHZLC-YVEFUNNKSA-N 425.515 -1.093 30 10 IAEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCN(C)C2)CC1 1705633385 PVADXLZGNHHALH-MAUKXSAKSA-N 425.559 -1.290 30 10 IAEE NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(=O)O 3869959 NEDQLXHBVHSKNV-STQMWFEESA-N 434.563 -2.456 30 10 IAEE biogenic,in-vivo C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCNS(C)(=O)=O)CC1 1705639849 XTMHDFZXUKYVLQ-HNNXBMFYSA-N 444.583 -1.125 30 10 IAEE O=C(CN1C(=O)C=CC1=O)NCCCCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O 2060423971 XWIILPADSJPKRW-JTQLQIEISA-N 445.406 -1.939 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)CC1 1588198868 BAGVGNQNBAAFPU-UHFFFAOYSA-N 431.474 -1.130 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccnn2[C@@H]2CCS(=O)(=O)C2)CC1 1670596975 CIXNGISYBVOOTN-CYBMUJFWSA-N 430.512 -1.140 30 10 IAEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)N(C)C 1748671729 NEDFEBPBEZRWOJ-KBPBESRZSA-N 448.571 -1.040 30 10 IAEE O=S(=O)(O)O/N=C(\Cc1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257615174 WWBNBPSEKLOHJU-QEKIFNHNSA-N 425.437 -1.399 30 10 IAEE biogenic C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(CC(=O)N(C)C)CC1 1760526531 BGSIWJNJLGLYTG-UHFFFAOYSA-N 432.529 -1.087 30 10 IAEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)CC1 1540871779 UBZSUTKBCMWKPK-CYBMUJFWSA-N 446.555 -1.436 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1 1455115674 QPFVTFBJFUCAOL-UHFFFAOYSA-N 426.476 -1.557 30 10 IAEE N#CC1(C[C@@H](O)CN2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)CCOCC1 1459698935 ACXRFRXMBOCRJS-IAGOWNOFSA-N 428.555 -1.021 30 10 IAEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)N(C)C)CC1 1286480711 PIRNDOYBNVRXST-OAHLLOKOSA-N 444.583 -1.173 30 10 IAEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)OC[C@@H]2C1 1749651157 OUEPKURQHHNNTH-RYUDHWBXSA-N 427.487 -1.169 30 10 IAEE COCCNC(=O)C(C#N)=c1sc(=Cc2cncs2)c(=O)n1CCN1CCOCC1 767879569 HYBOPJXMTSWMFF-UHFFFAOYSA-N 449.558 -1.036 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1 1471450673 GQDSJIDHLLPGAN-CQSZACIVSA-N 439.519 -1.163 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)CC1 1588199485 QQIDNAQMPBKLAM-KBPBESRZSA-N 432.524 -2.366 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3cnn(CCOC)c3)C2)CC1 1175514862 JMKXBQRHPPTCJN-HNNXBMFYSA-N 438.510 -1.506 30 10 IAEE C#CCN(c1nnc([C@H]2CCOC2)n1CCS(=O)(=O)NC)[C@@H]1CCS(=O)(=O)C1 1286394806 PRJUJUVFZCVRFX-UONOGXRCSA-N 431.540 -1.042 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCC(=O)N2CCN(C(C)=O)CC2)CC1 1564118840 WFEIJRNQHYNHSX-UHFFFAOYSA-N 428.515 -2.138 30 10 IAEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCNS(C)(=O)=O)CC1 1705633466 RJVWILXEFXTVOD-CQSZACIVSA-N 447.587 -1.417 30 10 IAEE C[C@@H]1c2cccc(O)c2C(=O)[C@@H]2[C@@H]1[C@H](O)[C@@H]1[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]1(O)[C@@H]2O 198554243 ZEFITMOSFOPCGE-HEWVALSWSA-N 446.456 -1.183 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)Cn2cc(Br)c(O)nc2=O)CC1 1644282224 YOVRFQBGHQILNB-UHFFFAOYSA-N 434.272 -1.677 30 10 IAEE C=CCOC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O 65734153 BYVZAAFFTWSDID-WBUPZZTPSA-N 425.387 -4.477 30 10 IAEE in-vitro C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)N2CCOCC2)CC1 1690124307 ISGYRFNBWGIUAL-INIZCTEOSA-N 436.538 -1.206 30 10 IAEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)OC[C@@H]2C1 1749651155 OUEPKURQHHNNTH-NEPJUHHUSA-N 427.487 -1.169 30 10 IAEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCS(=O)(=O)NC)[C@H]1CCS(=O)(=O)C1 1286394803 PRJUJUVFZCVRFX-KGLIPLIRSA-N 431.540 -1.042 30 10 IAEE O=C1Nc2ccccc2/C1=N/Nc1nc2c(O)ncnc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 254567652 XCGWEUFWARCYQW-FYXCSKNLSA-N 427.377 -1.088 30 10 IAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CS(=O)(=O)C3)CC1 1622498374 GXPSYCJVCDGXDV-UHFFFAOYSA-N 433.533 -1.111 30 10 IAEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1588865526 XGAQULNAEPQPPT-LJQANCHMSA-N 436.538 -1.295 30 10 IAEE CC1(C)OB(c2cnc(S(=O)(=O)[C@H]3CCN(C(=O)[C@@H](O)CO)C3)nc2)OC1(C)C 204880229 JJZSIPSVHKDWQX-STQMWFEESA-N 427.288 -1.496 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCO[C@@]3(CCS(=O)(=O)C3)C2)CC1 1680988257 LSWWIRKIUTUWHJ-ZBFHGGJFSA-N 434.540 -1.483 30 10 IAEE COC1=C(OC)C(=O)c2c(O)c(S[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c2C1=O 503983748 AUIBSIJWVKVSCV-QLUZDLTCSA-N 444.414 -1.127 30 10 IAEE biogenic CN(C)CC#CCNC(=O)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 1471629690 MYPTVJDGNKWPNV-UHFFFAOYSA-N 443.551 -1.085 30 10 IAEE O=C(CCS(=O)(=O)CCN1C(=O)C=CC1=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O 2060423368 QXKPYEVXQOORMG-QMMMGPOBSA-N 438.392 -2.810 30 10 IAEE Nc1nc2c(nc(N/N=C\c3ccc4c(c3)OCO4)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 35203379 XDLUKBWEPBTNEL-WTFLGOJDSA-N 445.392 -1.512 30 10 IAEE N[C@@H](CS)C(=O)N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O 263621341 ZGXSCMBZZVXWGF-NTKUHDAQSA-N 444.459 -6.629 30 10 IAEE in-vitro C#CCNS(=O)(=O)N1CCN(C(=O)NCCc2ccc(S(=O)(=O)NC)cc2)CC1 1471091162 KTBUAGGZGXASBI-UHFFFAOYSA-N 443.551 -1.068 30 10 IAEE CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 257501522 OFKKQTQFWWIRBD-FPZWIRDLSA-N 439.486 -2.523 30 10 IAEE endogenous,in-man CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@H](O)[C@H]3[C@H](O)[C@@H]12 71789627 HFGJDTOOQKHXKS-NWIXSBDRSA-N 446.412 -1.418 30 10 IAEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1740623706 ZLSMBVMRSONQHB-ZRGWGRIASA-N 436.538 -1.078 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCN(c3ccc4nncn4n3)C2)CC1 1687063183 RWZGHJAMYJFWMP-AWEZNQCLSA-N 433.498 -1.502 30 10 IAEE NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS 196924221 DWIUQKGXYLTJCE-DCAQKATOSA-N 430.535 -3.626 30 10 IAEE O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)N1CCN2[C@H](CNS2(=O)=O)C1 1303994067 NBHWFAWHLPCQKT-GFCCVEGCSA-N 427.508 -1.134 30 10 IAEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(CCOC)C(=O)C1 1749671138 YYVKFMGTCPVHAR-AWEZNQCLSA-N 440.526 -1.223 30 10 IAEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H]2CCC(=O)N[C@@H]2C1 1749650686 FJQNWEUSWGKSMA-RWMBFGLXSA-N 425.515 -1.095 30 10 IAEE CC1(C)OB(c2cnc(S(=O)(=O)C[C@H]3CCN(C(=O)[C@H](O)CO)C3)nc2)OC1(C)C 204881244 OYSGKUNHYIZJRV-GXTWGEPZSA-N 441.315 -1.249 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](CC)N=c2nn[nH]n2-c2ccccc2)CC1 1175514991 NBKOAIZJEAWKPF-INIZCTEOSA-N 432.510 -1.114 30 10 IAEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1359028277 MRYCMFYJIXUPEU-LJQANCHMSA-N 436.538 -1.181 30 10 IAEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCS(=O)(=O)C1 1722353707 ZGQRHLSFKNOFRA-CZUORRHYSA-N 447.539 -1.770 30 10 IAEE C=CCN1C(=O)C(=O)N(CC(=O)N2[C@@H](C(=O)NCCC(=O)OC)CS[C@@H]2C)C1=O 1642206753 SIBROMPXVQAILC-GHMZBOCLSA-N 426.451 -1.068 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N(C)CCO)cc2)CC1 1588198973 CZVZWFITQPSOHF-UHFFFAOYSA-N 444.535 -1.475 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)NC2CCN(CC(=O)NCCC)CC2)CC1 1220580613 SIYMKROJQWNNEO-UHFFFAOYSA-N 428.559 -1.228 30 10 IAEE C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1539446165 SMGPPIYUXNWHHM-HNNXBMFYSA-N 436.538 -1.076 30 10 IAEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)NC)CC1 1705639591 RTWRFSDVMZBLJF-OAHLLOKOSA-N 439.542 -1.498 30 10 IAEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C(=O)NC)C1 1286351681 GQBLNOJZJKLGOV-CABCVRRESA-N 440.526 -1.024 30 10 IAEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N1CCOCC1 1358889569 DIESKDUDWOHMLS-LSDHHAIUSA-N 440.526 -1.072 30 10 IAEE CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)O 90557134 JXYZZKILXXKIRB-BJDJZHNGSA-N 438.572 -1.816 30 10 IAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1475623321 ZERRLQDQVYTKGF-CYBMUJFWSA-N 428.558 -2.317 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCCN2CCC[C@H]2C(=O)N(C)C)CC1 1678208575 KXANZGRJIXSKEZ-INIZCTEOSA-N 428.559 -1.276 30 10 IAEE O=C1Nc2ccccc2/C1=N/Nc1nc2c(O)ncnc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 254567655 XCGWEUFWARCYQW-QGYZOODHSA-N 427.377 -1.088 30 10 IAEE C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1CC(OC)OC 1615811912 HUVIXLWRQSMCLN-BUVPJAICSA-N 434.438 -1.357 30 10 IAEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNS(=O)(=O)CC)CC1 1740696168 NQVPMZKKUKCLFE-HNNXBMFYSA-N 444.583 -1.125 30 10 IAEE COc1cccc(C=NNc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1O 254386752 QOCJYGNFEFULSF-NJYNRLGGSA-N 447.408 -1.114 30 10 IAEE CNS(=O)(=O)NC1CCN(CC#CCN2CCC(NS(=O)(=O)NC)CC2)CC1 463196566 LRBBVYQCGQUBIU-UHFFFAOYSA-N 436.604 -1.974 30 10 IAEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N1CCOCC1 1358889567 DIESKDUDWOHMLS-GJZGRUSLSA-N 440.526 -1.072 30 10 IAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cnn(C)c2Br)CC1 1663864007 MWJJVYITRCWTTG-UHFFFAOYSA-N 426.318 -1.044 30 10 IAEE C#CCN(CCOC)c1nnc([C@H](C)NS(C)(=O)=O)n1CC(=O)N1CCOCC1 1690094000 PSAQRWJMOBFBDF-AWEZNQCLSA-N 428.515 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C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1301578554 DKDVCKOQZHEWST-AWEZNQCLSA-N 448.509 -1.574 30 10 IAEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)NC 1690077104 IRUASSKHYKIPMA-CYBMUJFWSA-N 434.544 -1.380 30 10 IAEE C[S@](=O)CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 605694804 GMMLNKINDDUDCF-HIFCZZRDSA-N 437.514 -1.799 30 10 IAEE biogenic C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(C)(=O)=O 1507536894 FPQBDFMWVBYSTJ-QWHCGFSZSA-N 434.544 -1.382 30 10 IAEE C=CCNC(=O)CN1CCN(CC(=O)N2CCN(c3ncnc4c3cnn4C)CC2)CC1 27901392 HQDNIJAERCFVSZ-UHFFFAOYSA-N 441.540 -1.068 30 10 IAEE COCCn1c(=C(C#N)C(=O)N2CCS(=O)(=O)CC2)sc(=Cc2ccoc2)c1=O 732795798 YVEJTBJJRABNCQ-UHFFFAOYSA-N 437.499 -1.091 30 10 IAEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1740617077 LIYSJCPLORGLFQ-OLZOCXBDSA-N 446.555 -1.397 30 10 IAEE Nc1nc2c(nc(N/N=C/c3ccc(O)cc3O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 27475365 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C#CCNS(=O)(=O)N1CCN(C(=O)NC2CCN(S(=O)(=O)CCC)CC2)CC1 1676245941 RIFBHNNVNLMGDB-UHFFFAOYSA-N 435.572 -1.015 30 10 IAEE O=C1C=C(O)C(C(=O)/C=C/c2ccc(O)cc2)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O 136150842 YQNGUUQYDSHYMO-MVAXXSNXSA-N 448.380 -1.361 30 10 IAEE C#CCN(CCOC)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC(=O)N1CCOCC1 1690094001 PSAQRWJMOBFBDF-CQSZACIVSA-N 428.515 -1.167 30 10 IAEE O=C(CN1C(=O)C=CC1=O)NCCCCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O 2060423972 XWIILPADSJPKRW-SNVBAGLBSA-N 445.406 -1.939 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCN(c3ccc4nncn4n3)C2)CC1 1687063187 RWZGHJAMYJFWMP-CQSZACIVSA-N 433.498 -1.502 30 10 IAEE COCCNC(=O)C(C#N)=c1sc(=Cc2ccccn2)c(=O)n1CCN1CCOCC1 603797525 GLVPFYLFFBWEBM-UHFFFAOYSA-N 443.529 -1.097 30 10 IAEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCNS(C)(=O)=O 1587988743 BDTPKBLJJUHMGB-CYBMUJFWSA-N 434.544 -1.380 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)CC1 1680988255 LSWWIRKIUTUWHJ-GOEBONIOSA-N 434.540 -1.483 30 10 IAEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2CCS(=O)(=O)NC)CC1 1286486891 RFYFMQYMSGXHSF-UHFFFAOYSA-N 439.542 -1.069 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)CCNS(=O)(=O)c2cn(C)c(C)n2)CC1 1644282053 RDULIRWLNIITMY-UHFFFAOYSA-N 432.528 -1.991 30 10 IAEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1760186080 KFKSCGRAEJDKOJ-KBPBESRZSA-N 443.551 -1.105 30 10 IAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1 1464366308 XLBQPPIMPKZNOU-UHFFFAOYSA-N 426.476 -1.314 30 10 IAEE Cn1nc(-c2ccccc2F)c(C#N)c1NC(=O)CNC(=O)CNC(=O)CNC(=O)CN 1866120077 VFOVVPWRGWREPV-UHFFFAOYSA-N 444.427 -1.656 30 10 IAEE O=S(=O)(O)O/N=C(\Cc1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 257615175 WWBNBPSEKLOHJU-WZIXNSLKSA-N 425.437 -1.399 30 10 IAEE biogenic C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2CCC[C@@]23NC(=O)N(C)C3=O)CC1 1312174621 STNQOPWPXTWPBX-CXAGYDPISA-N 426.499 -1.498 30 10 IAEE C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2O)cc1 575229016 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C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C(=O)NC)C1 1301500664 OMWJCGNWCVWYCA-OLZOCXBDSA-N 426.499 -1.566 30 10 IAEE C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1 575417672 HLTAEJNADMCLOV-ZUMVAJQPSA-N 428.434 -1.941 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N[C@@H](C)CO)cc2)CC1 1643372577 RLGHXOVTDKPXNU-AWEZNQCLSA-N 444.535 -1.429 30 10 IAEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1760188629 PQHMYBRBHLFXJV-ZIAGYGMSSA-N 431.540 -1.042 30 10 IAEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C(=O)NC)C1 1286351698 GQBLNOJZJKLGOV-HUUCEWRRSA-N 440.526 -1.024 30 10 IAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)C[C@H]2CCN(S(C)(=O)=O)C2)CC1 1475623322 ZERRLQDQVYTKGF-ZDUSSCGKSA-N 428.558 -2.317 30 10 IAEE CC1(C)OB(c2cnc(S(=O)(=O)[C@@H]3CCCN(C(=O)[C@H](O)CO)C3)nc2)OC1(C)C 204879836 WGWBJQPERHXWSB-ZIAGYGMSSA-N 441.315 -1.106 30 10 IAEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCS(=O)(=O)C1 1301296882 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IAEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1740623705 ZLSMBVMRSONQHB-YZVOILCLSA-N 436.538 -1.078 30 10 IAEE C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2O)cc1 616582456 HLTAEJNADMCLOV-NNMJSKAPSA-N 428.434 -1.941 30 10 IAEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(S(C)(=O)=O)CC1 1508071483 JVLFLINROUEWFN-UHFFFAOYSA-N 425.515 -1.102 30 10 IAEE C=C1c2cccc(O)c2C(=O)[C-]2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]12 1616047949 LMPACCOHYPPCLA-BMWPDRKBSA-N 441.416 -1.106 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCO[C@@]3(CCS(=O)(=O)C3)C2)CC1 1680988256 LSWWIRKIUTUWHJ-HOCLYGCPSA-N 434.540 -1.483 30 10 IAEE C#CCN(C(=O)COCC(=O)N(CC#C)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1319120075 MJFPJBAKHGVSBB-HZPDHXFCSA-N 444.531 -1.699 30 10 IAEE Nc1nc2c(nc(N/N=C3/C(=O)Nc4ccccc43)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 5223150 KTIOQJISOHJZQO-NJWMAWPNSA-N 442.392 -1.918 30 10 IAEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)C 1507710393 FXSJJFGSKYVGPP-CQSZACIVSA-N 428.515 -1.215 30 10 IAEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC 1588645633 AWLDNROUGRCKAR-AWEZNQCLSA-N 428.515 -1.167 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cnn(CCN3CCOCC3)c2)CC1 1623147434 UVSMLSKNEJQGDD-UHFFFAOYSA-N 425.515 -1.168 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2O)CC1 1632960327 DTVLUIWRTVFVBF-UHFFFAOYSA-N 430.508 -1.132 30 10 IAEE C=CCOC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O 575231221 BYVZAAFFTWSDID-UGYWRBQFSA-N 425.387 -4.477 30 10 IAEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(=O)(=O)CC 1587989487 KOHPEENCNPLNJP-ZDUSSCGKSA-N 434.544 -1.380 30 10 IAEE C=CCOC(=O)N[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](CO)O[C@H]1O 1848433306 BYVZAAFFTWSDID-JVRXTORISA-N 425.387 -4.477 30 10 IAEE C#CCNS(=O)(=O)N1CCN(CC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)CC1 761025613 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C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)NC)CC1 1740960353 PWCQDPZJRDHZDK-CYBMUJFWSA-N 425.515 -1.056 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3cnn(CCOC)c3)C2)CC1 1175514865 JMKXBQRHPPTCJN-OAHLLOKOSA-N 438.510 -1.506 30 10 IAEE Nc1nc(O)c2nc(NN=Cc3ccc4c(c3)OCO4)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 1082830906 XDLUKBWEPBTNEL-XNIJJKJLSA-N 445.392 -1.100 30 10 IAEE C[S@@](=O)CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 575172956 GMMLNKINDDUDCF-WNFAIYPTSA-N 437.514 -1.799 30 10 IAEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)C1 1359301165 UEDAPAXTABJKTJ-GFCCVEGCSA-N 427.487 -2.151 30 10 IAEE CN1CCN(S(=O)(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3C#N)CC2)CC1 742177103 WOJWRPBJVMNZNL-UHFFFAOYSA-N 428.540 -1.180 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@]2(N3CCOCC3)CCSC2)CC1 1563764880 OWDGFUZJWIUHJD-KRWDZBQOSA-N 431.584 -1.011 30 10 IAEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@H](C(=O)NC)C1 1760556257 XVBZXPGPBOLDCG-OLZOCXBDSA-N 426.499 -1.219 30 10 IAEE CCOC(=O)c1sc(NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)c(C#N)c1C 1866111092 RWJNCQIRSCBOOB-UHFFFAOYSA-N 438.466 -1.649 30 10 IAEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(=O)(=O)CC 1587989486 KOHPEENCNPLNJP-CYBMUJFWSA-N 434.544 -1.380 30 10 IAEE COC(=O)[C@@H]1C[C@H](N2C(=O)CNC2=O)CN1CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1 1307968631 WNBIFKLIVPQDER-JYJNAYRXSA-N 434.497 -1.154 30 10 IAEE C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCCN(S(=O)(=O)N(C)C)CC2)c1=O 811789639 AFGKBOREIBRQTJ-UHFFFAOYSA-N 428.515 -1.685 30 10 IAEE O=S(=O)(O)O/N=C(\Cc1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 257615173 WWBNBPSEKLOHJU-GIXDWBGYSA-N 425.437 -1.399 30 10 IAEE biogenic N#CC1(C[C@H](O)CN2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)CCOCC1 1459698948 ACXRFRXMBOCRJS-SJORKVTESA-N 428.555 -1.021 30 10 IAEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2Cc2nnn(C)n2)CC1 1760271179 OOGHUBSRDNFNIS-UHFFFAOYSA-N 426.485 -1.062 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)C2=NN(c3ccc(F)cc3)[C@@H](C(N)=O)C2)CC1 1152968064 XWNQLRWAJJNLTF-MRXNPFEDSA-N 436.469 -1.143 30 10 IAEE C#CCN(CC#C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(O)CCS(=O)(=O)CC1 1539239308 JWAVNGZYEPUIRF-CQSZACIVSA-N 443.551 -1.099 30 10 IAEE CC1(C)OB(c2cnc(S(=O)(=O)[C@H]3CCCN(C(=O)[C@@H](O)CO)C3)nc2)OC1(C)C 204880116 WGWBJQPERHXWSB-KBPBESRZSA-N 441.315 -1.106 30 10 IAEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)NC)c2)CC1 1475620789 RSMIILMRWCXDTJ-UHFFFAOYSA-N 436.537 -1.631 30 10 IAEE C=CCNC(=O)Cn1c(N2CCN3C(=O)C(=O)NC[C@H]3C2)nnc1[C@@]1(OCC)CCOC1 1595602602 OMKVYXWWJLYVLX-VBKZILBWSA-N 447.496 -1.621 30 10 IAEE C[S@](=O)C=CCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2333115196 ZFLXCZJBYSPSKU-CLIXSBDLSA-N 435.498 -1.675 30 10 IAEE C#CCCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1740567280 PNFKFHFRSYGODZ-ZIAGYGMSSA-N 437.526 -1.161 30 10 IAEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCO[C@H](C(=O)NC)C1 1722724671 CTNHCRGXPOFBJK-ZDUSSCGKSA-N 428.515 -1.032 30 10 IAEE C=CCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CCN1CCOCC1 502020500 WVUOOHUPFCDJJP-UHFFFAOYSA-N 428.518 -1.219 30 10 IAEE C=C[C@@H]1[C@H](CC(OC)OC)C(C(=O)OC)=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1615811915 HUVIXLWRQSMCLN-SIBWCGJJSA-N 434.438 -1.357 30 10 IAEE Nc1nc(O)c2nc(N/N=C\c3ccc4c(c3)OCO4)n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1 253577513 XDLUKBWEPBTNEL-PKNXEYTESA-N 445.392 -1.100 30 10 IAEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(C)(=O)=O 1705629117 XVTWWQRVSZYNRX-AWEZNQCLSA-N 449.555 -1.258 30 10 IAEE C[C@H](CC(=O)N1CCN2[C@@H](CNS2(=O)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21 1178721096 NERVTPHRJZEKFK-NEPJUHHUSA-N 427.508 -1.136 30 10 IAEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCOCCS(C)(=O)=O 1300464752 HSHVTFLHNNXJSS-CQSZACIVSA-N 449.555 -1.258 30 10 IAEE C=CCNC(=O)Cn1c(N2CCN3C(=O)C(=O)NC[C@H]3C2)nnc1[C@]1(OCC)CCOC1 1595602604 OMKVYXWWJLYVLX-XOBRGWDASA-N 447.496 -1.621 30 10 IAEE Nc1nc2c(nc(N/N=C3/C(=O)Nc4ccccc43)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 5223154 KTIOQJISOHJZQO-CLQONRBTSA-N 442.392 -1.918 30 10 IAEE C#CCNC(=O)CN1CCN(C(=O)[C@H](NS(=O)(=O)c2cccs2)[C@@H](C)O)CC1 1556504022 HVHDKNNEOSOLAG-CZUORRHYSA-N 428.536 -1.331 30 10 IAEE C[S@@](=O)CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 575172953 GMMLNKINDDUDCF-HZZNLMBZSA-N 437.514 -1.799 30 10 IAEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(S(C)(=O)=O)CC1 1595789512 VFRMYGILNNOMLE-CYBMUJFWSA-N 446.555 -1.088 30 10 IAEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCN1CCCS1(=O)=O 1760194632 MTRYGLRLDYFSJA-AWEZNQCLSA-N 428.540 -1.003 30 10 IAEE C=CCS(=O)(=O)CCn1c(C)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1286818463 XBJMPNVMDUAYFC-UHFFFAOYSA-N 440.526 -1.305 30 10 IAEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1760186081 KFKSCGRAEJDKOJ-KGLIPLIRSA-N 443.551 -1.105 30 10 IAEE O=C(CN(CCCN1C(=O)C=CC1=O)CCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O 2060423632 HBXKJOSFWRBWRN-UHFFFAOYSA-N 446.416 -1.474 30 10 IAEE N[C@@H](CS)C(=O)N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O 263621340 ZGXSCMBZZVXWGF-LIVBZIRGSA-N 444.459 -6.629 30 10 IAEE in-vitro C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1301510378 WCLRUCLMKRFNEQ-CYBMUJFWSA-N 430.469 -2.150 30 10 IAEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1359028276 MRYCMFYJIXUPEU-IBGZPJMESA-N 436.538 -1.181 30 10 IAEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)N2CCOCC2)CC1 1690124308 ISGYRFNBWGIUAL-MRXNPFEDSA-N 436.538 -1.206 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2ccc(S(=O)(=O)CCO)cc2)CC1 1455115805 RXOPHOGEPUGHEM-UHFFFAOYSA-N 429.520 -1.393 30 10 IAEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C(=O)NC)C1 1286351696 GQBLNOJZJKLGOV-GJZGRUSLSA-N 440.526 -1.024 30 10 IAEE C=CCNC(=O)Cn1c([C@@H](C)OCCOC)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1760516850 WOWQNLOXKMFWHD-KGLIPLIRSA-N 435.485 -1.549 30 10 IAEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCS(=O)(=O)NC)CC1 1588923800 MJXWWHIUPAONHS-AWEZNQCLSA-N 437.526 -1.256 30 10 IAEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCC(=O)NC)[C@H]1CCS(=O)(=O)C1 1300497543 ZVGCRCMSHDDIGH-KGLIPLIRSA-N 443.551 -1.057 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2OCC(=O)N(CC)[C@@H]2c2nccn2C)CC1 1643372309 GCDLEHNYEFOOJB-HOTGVXAUSA-N 438.510 -1.680 30 10 IAEE O=S(=O)(O)O/N=C(/Cc1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 1086463274 WWBNBPSEKLOHJU-JVGINXERSA-N 425.437 -1.399 30 10 IAEE biogenic C#CCN(c1nnc(-c2cnn(C)c2)n1CCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1588049296 DURFKKRNQAPTQG-AWEZNQCLSA-N 441.539 -1.146 30 10 IAEE C#CCN(c1nnc(-c2cnn(C)c2)n1CCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1588049297 DURFKKRNQAPTQG-CQSZACIVSA-N 441.539 -1.146 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cnn(CC(=O)NCCOC)c2)CC1 1669619931 OOPFGUOPIFTEFU-UHFFFAOYSA-N 427.487 -1.737 30 10 IAEE C=CCOC(=O)N[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](CO)O[C@H]1O 1848433308 BYVZAAFFTWSDID-SOECULDLSA-N 425.387 -4.477 30 10 IAEE C#CCN(c1nnc([C@H]2CCOC2)n1CCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1760188628 PQHMYBRBHLFXJV-UONOGXRCSA-N 431.540 -1.042 30 10 IAEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCC[C@@H]2NC(=O)NC2=O)CC1 1722438457 XWRCNDIGIOITOA-CABCVRRESA-N 449.537 -1.076 30 10 IAEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)OC[C@H]2C1 1749651158 OUEPKURQHHNNTH-VXGBXAGGSA-N 427.487 -1.169 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)CC1 1650846219 NXTFTKRORJFTMM-FQEVSTJZSA-N 445.501 -1.008 30 10 IAEE CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O 34875147 DAIUGTWCBBWARM-MNXVOIDGSA-N 445.542 -1.790 30 10 IAEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2CCOC[C@@H]2C1 1722692073 WHFZPPVWGGDQGA-KBPBESRZSA-N 427.531 -1.289 30 10 IAEE C=C[C@@H]1CS[C@H]2[C@@H](NC(=O)/C(=N/OCC(=O)O)c3c[nH]c(N)n3)C(=O)N2[C@H]1C(=O)O 1074827482 AZYSKDONICKLDX-MQHSGIEESA-N 438.422 -1.548 30 10 IAEE CO/N=C(\C(=O)N[C@@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(N)n1 26973317 CGUNYCVXHNPSJD-LYSYRLPNSA-N 444.451 -2.026 30 10 IAEE C=CCOC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O 2037826439 BYVZAAFFTWSDID-UUNHIZRDSA-N 425.387 -4.477 30 10 IAEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1722685527 JGIYKJSFLKHPKU-CHWSQXEVSA-N 439.498 -2.056 30 10 IAEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCCS1(=O)=O 1587989597 KXENBBNUKPPVJS-CQSZACIVSA-N 446.555 -1.284 30 10 IAEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)NC)CC1 1359040841 HTYPZGHGRRQDLY-CYBMUJFWSA-N 439.542 -1.010 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)CC1 1198127307 GKQYROPRUWQATH-UHFFFAOYSA-N 435.466 -1.751 30 10 IAEE C=CCNc1cn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@H](=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O 96031210 BUQMFDDNRASCJO-TURQNECASA-N 443.242 -1.731 30 10 IAEE C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)[C@H](C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12 2080652531 IWFHNYCDKMICPE-JBVGMCJWSA-N 442.424 -1.065 30 10 IAEE COc1cccc(C=NNc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1O 254386748 QOCJYGNFEFULSF-LYNPINBMSA-N 447.408 -1.114 30 10 IAEE N[C@@H](CS)C(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O 100080304 ZGXSCMBZZVXWGF-BSEFFJTHSA-N 444.459 -6.629 30 10 IAEE in-vitro C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNS(C)(=O)=O)CC1 1722438040 RVGQFNWWLANMAN-CQSZACIVSA-N 430.556 -1.515 30 10 IAEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCS(=O)(=O)N(C)C)CC1 1690112242 SFSZHIKCIRQQNI-AWEZNQCLSA-N 447.587 -1.465 30 10 IAEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1286388797 BUKOAMNTZCTMIR-OLZOCXBDSA-N 429.524 -1.100 30 10 IAEE C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@H]3O)[C@H](O)[C@H](O)[C@@H]2O)cc1 616582459 HLTAEJNADMCLOV-UZPHBDEHSA-N 428.434 -1.941 30 10 IAEE C=C[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1CC(OC)OC 2054618047 HUVIXLWRQSMCLN-RREWRVAHSA-N 434.438 -1.357 30 10 IAEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N1CCOCC1 1358889568 DIESKDUDWOHMLS-HUUCEWRRSA-N 440.526 -1.072 30 10 IAEE C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1539446166 SMGPPIYUXNWHHM-OAHLLOKOSA-N 436.538 -1.076 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCCN(CCN3CCOCC3)C2)CC1 1245969028 BQJTVZQBURMGSC-GOSISDBHSA-N 442.586 -1.422 30 10 IAEE C#CCN(c1nnc(COCC)n1C[C@]1(O)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1507639470 YKWHFAJXUWSOAQ-WMLDXEAASA-N 446.551 -1.009 30 10 IAEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCS(=O)(=O)NC)[C@@H]1CCS(=O)(=O)C1 1286394808 PRJUJUVFZCVRFX-ZIAGYGMSSA-N 431.540 -1.042 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)cc2)CC1 1558073393 QORKUIVWLUYOGN-AWEZNQCLSA-N 444.535 -1.026 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(C)(=O)=O)c(OC)cc2N)CC1 1650848917 NLUXGSJFFMLNBS-UHFFFAOYSA-N 430.508 -1.094 30 10 IAEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1722698827 NHQZBIBOVIQPAE-CABCVRRESA-N 440.526 -1.176 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1 1558072757 BVZHSTMHIVHRTL-CYBMUJFWSA-N 445.523 -2.236 30 10 IAEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@]2(CNC(=O)C2)C1 1595476671 MSNXDOMNPYHZLC-SJKOYZFVSA-N 425.515 -1.093 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccn(CCS(C)(=O)=O)c2=O)CC1 1675946907 DNWIUYZEGXJJQK-UHFFFAOYSA-N 445.523 -1.490 30 10 IAEE Nc1nc(O)c2nc(NN=Cc3ccc([N+](=O)[O-])o3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1 254702064 OXGYOIYULNIVTO-FAYBLGNRSA-N 436.341 -1.327 30 10 IAEE COc1cccc(C(=O)C=CC(=O)N(CC(=O)NCC(=O)NCC(=O)O)C(=O)CN)c1 2325235342 ZNZJJHONPSJALM-UHFFFAOYSA-N 434.405 -1.935 30 10 IAEE O=[N+]([O-])[C@@H](O[S@](=O)OC(C1COS(=O)OC1)=[N+]([O-])O)C1COS(=O)OC1 1614950617 ZEORFHYMEQSXTN-FYLUVBKTSA-N 440.386 -2.018 30 10 IAEE C=CCOC(=O)N[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O 1848433305 BYVZAAFFTWSDID-CZDCCXQMSA-N 425.387 -4.477 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCS(=O)(=O)NCc2ccccc2)CC1 1674908479 LTGCPOBUGZPMFC-UHFFFAOYSA-N 443.551 -1.099 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccnn2[C@H]2CCS(=O)(=O)C2)CC1 1670596976 CIXNGISYBVOOTN-ZDUSSCGKSA-N 430.512 -1.140 30 10 IAEE C=C[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1CC(OC)OC 2054618048 HUVIXLWRQSMCLN-WXECPBDISA-N 434.438 -1.357 30 10 IAEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@]1(O)CCS(=O)(=O)C1 1286419813 GAVUOVSDIGFGKR-WMLDXEAASA-N 443.551 -1.099 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](CCSC)NS(=O)(=O)CC)CC1 1632960165 BUFOODGEHNDWDZ-CYBMUJFWSA-N 426.586 -1.341 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1 1632961364 XKLYUPKCFDTGOO-CQSZACIVSA-N 439.519 -1.163 30 10 IAEE CC1(C)OB(c2cnc(S(=O)(=O)C[C@@H]3CCCN3C(=O)[C@@H](O)CO)nc2)OC1(C)C 204881027 SZKXLMGZSXJJCX-KBPBESRZSA-N 441.315 -1.106 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCCN2CCC[C@@H]2C(=O)N(C)C)CC1 1678208576 KXANZGRJIXSKEZ-MRXNPFEDSA-N 428.559 -1.276 30 10 IAEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCC(=O)NC)[C@H]1CCS(=O)(=O)C1 1300497541 ZVGCRCMSHDDIGH-KBPBESRZSA-N 443.551 -1.057 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCCOC)cc2)CC1 1650846476 ZAYNSMIGEIZVAG-UHFFFAOYSA-N 444.535 -1.163 30 10 IAEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCNS(C)(=O)=O)CC1 1705639850 XTMHDFZXUKYVLQ-OAHLLOKOSA-N 444.583 -1.125 30 10 IAEE Nc1nc(O)c2nc(NN=Cc3ccc([N+](=O)[O-])o3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 254702067 OXGYOIYULNIVTO-ZRFIDHNTSA-N 436.341 -1.327 30 10 IAEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCN(C)C1 1740640513 OZCAVUDKCAPLKQ-APWZRJJASA-N 436.538 -1.250 30 10 IAEE C[S@@](=O)CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 575172955 GMMLNKINDDUDCF-UFVCPNQYSA-N 437.514 -1.799 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)CC1 1636475710 UDSYMBKDDBAJAJ-UHFFFAOYSA-N 439.519 -1.321 30 10 IAEE C[C@@H]1c2cccc(O)c2C(=O)[C@@H]2[C@@H]1[C@H](O)[C@@H]1[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]1(O)[C@@H]2O 101516977 ZEFITMOSFOPCGE-IPHTULAXSA-N 446.456 -1.183 30 10 IAEE CO[C@@H]1[C@H](O)[C@H](N)[C@H](O[C@@H]2O[C@H]([C@H](C)N)CC[C@@H]2N)[C@H](O)[C@H]1N(C)C(=O)C/N=C/N 256006295 VFBPKQSATYZKRX-CLSFMYQHSA-N 432.522 -3.557 30 10 IAEE COc1cccc(C(=O)/C=C/C(=O)N(CC(=O)NCC(=O)O)C(=O)CNC(=O)CN)c1 1866392192 VQVBAJABOKOPQZ-AATRIKPKSA-N 434.405 -1.935 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cn(C(C)(C)C)c(=O)nc2O)CC1 1687569586 YAHIKYQJOXJLHM-UHFFFAOYSA-N 426.499 -1.001 30 10 IAEE C=C(Cl)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1705747631 QTESFRBKUBCWSF-WDEREUQCSA-N 431.906 -1.212 30 10 IAEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNS(=O)(=O)CC)CC1 1740696169 NQVPMZKKUKCLFE-OAHLLOKOSA-N 444.583 -1.125 30 10 IAEE C[S@](=O)CCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2085148198 GMMLNKINDDUDCF-NIJIFPOLSA-N 437.514 -1.799 30 10 IAEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@]1(O)CCS(=O)(=O)C1 1286419814 GAVUOVSDIGFGKR-YOEHRIQHSA-N 443.551 -1.099 30 10 IAEE COc1cccc(C=NNc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O 254386754 QOCJYGNFEFULSF-RVXWVPLUSA-N 447.408 -1.114 30 10 IAEE COc1cccc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 255263962 RYDIUEJGEAUJAI-LFHLZQBKSA-N 439.464 -1.096 30 10 IAEE in-vitro CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 257501521 OFKKQTQFWWIRBD-CKFPPMDJSA-N 439.486 -2.523 30 10 IAEE endogenous,in-man C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)CC1 1588199487 QQIDNAQMPBKLAM-UONOGXRCSA-N 432.524 -2.366 30 10 IAEE COc1cccc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1O 253498360 QOCJYGNFEFULSF-CQDOYJCWSA-N 447.408 -1.114 30 10 IAEE biogenic C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)N(C)C)CC1 1722438012 RQXKZZDRHXUOOX-HNNXBMFYSA-N 439.542 -1.546 30 10 IAEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H](CS(=O)(=O)N(C)C)C(F)(F)F)CC1 1466502905 VFUGCFDYLFCPPU-NSHDSACASA-N 449.477 -1.397 30 10 IAEE