smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N#CC1=C(N)Oc2nc[nH]c(=O)c2[C@H]1c1cccc(OCC(N)=O)c1 12428842 CKMUHAYWEVTRCY-LBPRGKRZSA-N 339.311 -0.148 50 40 EBGB O=C(COc1ccc(/C=N/NC(=O)CO)cc1)NC[C@@H]1CCCO1 48533 WFPDNJXVGPMJNC-PVJNQWLSSA-N 335.360 -0.197 50 40 EBGB COc1cc(/C=N/NC(=O)Cn2nnc(N)n2)cc(OC)c1OC 547925 FYQQBHOQYHVTBO-GIDUJCDVSA-N 335.324 -0.569 50 40 EBGB CC(=O)Nc1ccc(C(=O)N/N=C\C2C(=O)NC(=O)NC2=O)cc1 409371101 FNQOGGVQWOHAPN-UUASQNMZSA-N 331.288 -0.657 50 40 EBGB COc1ccc(/C=N/NC(=O)CNc2nnc(O)nc2O)cc1OC 8830042 ASFMLMVKOFTICN-OMCISZLKSA-N 348.319 -0.138 50 40 EBGB O=C1NC[C@@H](c2ccccc2)[C@H]1C(=O)N/N=C/c1cc(=O)[nH]c(=O)[nH]1 5378285 UYLVJEMNCPQUBN-QOFUKQLDSA-N 341.327 -0.957 50 40 EBGB COCCNS(=O)(=O)c1ccc(OCC(=O)NN)c(Cl)c1 408636311 NYRJIIKLIPLFHP-UHFFFAOYSA-N 337.785 -0.367 50 40 EBGB COc1ccc2c(c1OC)C(=O)O[C@H]2NNC(=O)c1nonc1N 2431548 HEGHSUOQJCSOSF-GFCCVEGCSA-N 335.276 -0.227 50 40 EBGB COc1ccccc1NC(=O)C/C(C)=N/NC(=O)C(=O)NCCO 100032848 JPFYBNFDJZSFSV-VCHYOVAHSA-N 336.348 -0.376 50 40 EBGB CCn1c(=O)c(/C(C)=N/NC(=O)C(=O)NN)c(O)c2ccccc21 100192718 SGQSKEVCXYAMEN-QGMBQPNBSA-N 331.332 -0.443 50 40 EBGB O=C(N[C@@H]1CS(=O)(=O)C[C@H]1Cl)OCCOCCOCCO 217418047 OWOMRGISGKCGNC-NXEZZACHSA-N 345.801 -0.858 50 40 EBGB COC(=O)c1cc(=O)nc(NNC(=O)c2[nH]cnc2[N+](=O)[O-])s1 8782863 JNSQZUCAIDQNAH-UHFFFAOYSA-N 340.277 -0.322 50 40 EBGB CNC(=O)C(=O)N/N=C/c1ccccc1OCC(=O)N1CCOCC1 8091891 ATWKCRDGBXPAJN-VCHYOVAHSA-N 348.359 -0.880 50 40 EBGB CN1C(=O)C(=CNNC(=O)c2ccccc2O)C(=O)N(C)C1=S 5982160 LGXMXXOLYBLTNP-UHFFFAOYSA-N 334.357 -0.274 50 40 EBGB N#C/C(=C/NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(N)=O 102933364 KZDNJZDVBCTUOL-SREVYHEPSA-N 325.375 -0.487 50 40 EBGB COc1c(O)ccc(/C=N/NC(=O)Cn2nnnc2N)c1[N+](=O)[O-] 27519349 IPXQUNBFBCFSGV-YIXHJXPBSA-N 336.268 -0.972 50 40 EBGB NNC(=O)c1cn(-c2ccc(S(=O)(=O)N3CCCC3)cn2)cn1 98212156 RALQEKSBVNRNJJ-UHFFFAOYSA-N 336.377 -0.345 50 40 EBGB COc1cc(/C=N/NC(=O)[C@H](C)Nc2nnc(O)nc2O)ccc1O 8691106 IIWPZYQPHFVQGM-CKLBDGOISA-N 348.319 -0.052 50 40 EBGB CCOc1ccc(C=NNC(=O)CNS(=O)(=O)N(C)C)cc1 15938241 AIPHYBLTDVWEOZ-UHFFFAOYSA-N 328.394 -0.069 50 40 EBGB CC[C@H](Cl)Cn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C 3118445 QVGCFSZPHBRBAY-QMMMGPOBSA-N 329.788 -0.145 50 40 EBGB O=C(CN1CCCC1=O)NNC(=O)c1ncn(-c2ccccc2)n1 585137604 IZIJWPCZBWEULA-UHFFFAOYSA-N 328.332 -0.349 50 40 EBGB CN1C(=O)[C@]2(C(C#N)=C(N)Oc3nc(O)[nH]c(=O)c32)c2ccccc21 78310 IVEKRZQGYDMXPE-INIZCTEOSA-N 337.295 -0.176 50 40 EBGB biogenic O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(C(=O)O)cc1 1748535 POGOHVJVFNYJIO-VIZOYTHASA-N 331.288 -0.761 50 40 EBGB CN1CCN(CCC(=O)NNS(=O)(=O)c2ccccc2)CC1 22801296 LETRPKFLNIQZGX-UHFFFAOYSA-N 326.422 -0.366 50 40 EBGB CS(=O)(=O)O[C@@H]1CO[C@H]2[C@@H](I)CO[C@H]12 4777518 UTYFOFZRAKHNAP-BNHYGAARSA-N 334.131 -0.068 50 40 EBGB O=C(NNC(=O)[C@H]1COc2ccccc2O1)[C@@H]1CC(=O)N(C2CC2)C1 72272985 ZFDSRCPRWBFPMW-QMTHXVAHSA-N 345.355 -0.015 50 40 EBGB O=C(Nc1nc(O)c2nc[nH]c2n1)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl 575425114 XOGYPATVAWFHNA-CRCLSJGQSA-N 346.756 -0.416 50 40 EBGB O=C(CCl)NNC(=O)c1ccc(C(=O)NNC(=O)CCl)cc1 372226 JTGCZYHBSVIACG-UHFFFAOYSA-N 347.158 -0.314 50 40 EBGB C/C(CC(=O)NCCCN1CCOCC1)=N\NC(=O)c1cnccn1 4691185 BMOAHEHOXLKTDP-DEDYPNTBSA-N 348.407 -0.189 50 40 EBGB CCNC(=O)NNC(=O)C[C@@H]1NC(Cc2ccccc2)=NNC1=O 2193328 USQODGUULZQXMO-NSHDSACASA-N 332.364 -0.629 50 40 EBGB COc1cc(/C=N/NC(=O)c2nonc2N)ccc1OCC(=O)O 4118812 AJKNISIHLHTAIX-PJQLUOCWSA-N 335.276 -0.112 50 40 EBGB N#CC(C#N)=C(N)[C@]1(C#N)[C@H](c2ccccc2)C12C(=O)NC(=O)NC2=O 78550094 HNVLHDAIRJGOCQ-ZBEGNZNMSA-N 346.306 -0.094 50 40 EBGB CCCCNC(=S)NNC(=O)C(=O)NNC(=S)NCCCC 4928463 LSLQCIORFNFONF-UHFFFAOYSA-N 348.498 -0.423 50 40 EBGB CC(=O)NCCC(=O)NNC(=O)Cn1nnc(-c2ccccc2)n1 6790750 LVZJVDREGQQGTO-UHFFFAOYSA-N 331.336 -0.986 50 40 EBGB O=C(CN1C(=O)COc2ccccc21)NNC(=O)c1ccc(=O)[nH]c1 7139413 PQEXVMNTUZLVCU-UHFFFAOYSA-N 342.311 -0.439 50 40 EBGB O=C(CCl)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1 13725835 MDIGVGHTYARBAN-UHFFFAOYSA-N 346.840 -0.112 50 40 EBGB CCOC(=O)[C@@H]1[C@@H]2O[C@H]3[C@H](OS(=O)(=O)[C@@H]31)[C@H]2Br 5247522 QJIKAKOGUXCEFM-DOZBHNBQSA-N 327.152 -0.193 50 40 EBGB C/C(=N\NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccco1 13688667 TZPFKYHWTGQALN-RQZCQDPDSA-N 344.331 -0.433 50 40 EBGB N#CC1=C(N)Oc2nc[nH]c(=O)c2[C@@H]1c1cccc(OCC(N)=O)c1 12428843 CKMUHAYWEVTRCY-GFCCVEGCSA-N 339.311 -0.148 50 40 EBGB O=C1N[C@H]([C@@H]2CC[C@H](Cl)CN2)C(=O)N[C@@H]1[C@@H]1CC[C@H](Cl)CN1 5134645 GVATXFBCMPDLPO-DCHHYWPUSA-N 349.262 -0.312 50 40 EBGB biogenic C/C(CC(=O)N[C@H](C)c1ccccc1)=N\NC(=O)C(=O)NCCO 5276140 GGNLNNVBDIEWHL-ZGXHQARYSA-N 334.376 -0.146 50 40 EBGB CCOC(=O)[C@H]1[C@H]2O[C@H]3[C@H](OS(=O)(=O)[C@@H]31)[C@H]2Br 104069222 QJIKAKOGUXCEFM-RVVFJPCRSA-N 327.152 -0.193 50 40 EBGB NNC(=O)Cc1nnc2c(Nc3ccccc3)nc3nonc3n12 3021080 FIYMSPRYKIZGGJ-UHFFFAOYSA-N 325.292 -0.064 50 40 EBGB CCOC(=O)C(=O)NNC(=O)c1c(O)c2ccccc2n(C)c1=O 100695965 CTLFEEWHITVDQS-UHFFFAOYSA-N 333.300 -0.432 50 40 EBGB NNC(=O)N/N=C1\CNC(=O)C(=O)[C@@H]1c1nc2ccccc2s1 102949222 YWYLWUQLRABBMJ-NKXMEUTISA-N 332.345 -0.392 50 40 EBGB COc1ccc2c(c1OC)C(=O)O[C@@H]2NNC(=O)c1nonc1N 2431551 HEGHSUOQJCSOSF-LBPRGKRZSA-N 335.276 -0.227 50 40 EBGB O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1Cl)OCCOCCOCCO 217417900 OWOMRGISGKCGNC-VHSXEESVSA-N 345.801 -0.858 50 40 EBGB Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)[C@@H](C)NC(=O)OC(C)(C)C 6129908 BAZCSPSZFGMVHW-DZYDPXEMSA-N 339.352 -0.265 50 40 EBGB COc1cc(/C=N/NC(=O)CNc2nnc(O)nc2O)ccc1O 8829962 AVLKQJXYLBZMPQ-PJQLUOCWSA-N 334.292 -0.441 50 40 EBGB biogenic,in-vitro Cc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1 6140759 JYOSDMVKLIQZIR-UHFFFAOYSA-N 349.372 -0.157 50 40 EBGB COc1ccc(Cl)cc1C(=O)NNC(=O)c1cc(=O)[nH]c(=O)[nH]1 6588764 QUIYEQMZKKFSFP-UHFFFAOYSA-N 338.707 -0.200 50 40 EBGB CC1=C(C=O)C(C)(C)C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1 257606687 WMHJCSAICLADIN-CVRQRIFOSA-N 330.377 -0.493 50 40 EBGB O=C(NNS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O)c1ccncc1 226859748 HHLUZXNRCOFUQH-UHFFFAOYSA-N 346.324 -0.412 50 40 EBGB O=C(CI)NCC(=O)ON1C(=O)CCC1=O 100132276 JRNJMUIEXREENQ-UHFFFAOYSA-N 340.073 -0.855 50 40 EBGB CCNc1nc(S[C@@H](C)C(=O)NN)nc(N2CCOCC2)n1 1443452 HCMCOGSKDRXAGT-QMMMGPOBSA-N 327.414 -0.390 50 40 EBGB CC[C@@H](Cl)Cn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C 2570366 QVGCFSZPHBRBAY-MRVPVSSYSA-N 329.788 -0.145 50 40 EBGB COc1cc(/C=N/NC(=O)[C@@H](C)Nc2nnc(O)nc2O)ccc1O 8691107 IIWPZYQPHFVQGM-LHGJSEJASA-N 348.319 -0.052 50 40 EBGB Cn1nc(C(=O)NNC(=O)c2ccc[nH]c2=O)c2ccccc2c1=O 12941035 KTPFZSNBQBLSSQ-UHFFFAOYSA-N 339.311 -0.303 50 40 EBGB Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)CCNC(=O)OC(C)(C)C 2263772 ONWKZZCDQDUGRI-FRKPEAEDSA-N 339.352 -0.263 50 40 EBGB CC1=C(C#N)C(=O)N(C)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1 100434459 NSWXORQZJJGGLI-LDADJPATSA-N 347.356 -0.059 50 40 EBGB Cc1ccccc1S(=O)(=O)NNC(=O)C(=O)NNc1ccccn1 1885682 CLQFBMFANQZQAW-UHFFFAOYSA-N 349.372 -0.157 50 40 EBGB COc1cc(/C=N/NC(=O)Cn2nnnc2N)cc(OC)c1OC 547437 WGEJOJAGCMZQPT-GIDUJCDVSA-N 335.324 -0.569 50 40 EBGB COCCN(C(=O)CCl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 3345036 PIIWKPPJQCZCAO-UHFFFAOYSA-N 332.788 -0.007 50 40 EBGB O=C(N/N=C\N/N=C\NNC(=O)c1ccncc1)c1ccncc1 5048104 NPKHNAHWFMGZHH-UHFFFAOYSA-N 326.320 -0.383 50 40 EBGB NC(=O)NN=CC(=O)c1ccc(C(=O)/C=N/NC(N)=O)c([N+](=O)[O-])c1 1547138058 FPPKZVCAHMUFRG-YOODMPTPSA-N 349.263 -0.732 50 40 EBGB COc1ccccc1/C=N/NC(=O)C(=O)NCCCN1CCOCC1 19831266 SAGPWKIIUCBADC-CPNJWEJPSA-N 348.403 -0.016 50 40 EBGB O=C(NNC(=O)[C@@H]1CC(=O)N(C2CC2)C1)[C@@H]1COc2ccccc2O1 72272986 ZFDSRCPRWBFPMW-YGRLFVJLSA-N 345.355 -0.015 50 40 EBGB COCc1c(C(=O)N/N=C/c2ccccn2)nnn1-c1nonc1N 8405925 SQUUKDVNZKOXNC-OMCISZLKSA-N 343.307 -0.462 50 40 EBGB CC(=O)NNC(=O)[C@@H](CCC(N)=O)NC(=O)OCc1ccccc1 33026933 NXCDKSFPAFQMAH-GFCCVEGCSA-N 336.348 -0.286 50 40 EBGB COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2nnnc2N)c1O 38161497 ANYVGPDUUMOJLU-YIXHJXPBSA-N 336.268 -0.972 50 40 EBGB CNC(=S)NNC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 20416452 BORUCJAEAYYZMZ-UHFFFAOYSA-N 330.435 -0.114 50 40 EBGB O=C(NNS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O)c1cccnc1 226859766 XVPMJYCNZQWJFS-UHFFFAOYSA-N 346.324 -0.412 50 40 EBGB CN(C)Cc1c(C(=O)N/N=C/c2ccoc2)nnn1-c1nonc1N 2438950 YXNXZNNGFSAMDF-PJQLUOCWSA-N 345.323 -0.349 50 40 EBGB CC(=O)N[C@@H]1[C@@H](OCCCCCCCl)O[C@@H](CO)[C@@H](O)[C@H]1O 4131539 KEMPWZHOLVVGLI-HPCHECBXSA-N 339.816 -0.254 50 40 EBGB CN(C)c1ccc(C=NNC(=O)CNS(=O)(=O)N(C)C)cc1 15938239 DDZOFCUIQJCRJQ-UHFFFAOYSA-N 327.410 -0.401 50 40 EBGB NC(=O)NN=CC(=O)c1ccc(C(=O)C=NNC(N)=O)c([N+](=O)[O-])c1 245239131 FPPKZVCAHMUFRG-UHFFFAOYSA-N 349.263 -0.732 50 40 EBGB N#CC(C#N)=C(N)[C@]1(C#N)[C@@H](c2ccccc2)C12C(=O)NC(=O)NC2=O 78550092 HNVLHDAIRJGOCQ-BZNIZROVSA-N 346.306 -0.094 50 40 EBGB O[C@@H](CNCCBr)[C@H](O)CNCCBr 1676749 NWYBIOMYBHAKFH-OCAPTIKFSA-N 334.052 -0.323 50 40 EBGB Nc1c(C(=O)CCl)c(=O)[nH]c(=O)n1CCCN1CCOCC1 72415056 BKBODDJQSQDGHA-UHFFFAOYSA-N 330.772 -0.737 50 40 EBGB O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1 1852859 GQPIQRHKLBOHIM-UHFFFAOYSA-N 342.333 -0.473 50 40 EBGB Nc1ncnc(NNC(=O)CNC(=O)c2cccc(F)c2)c1[N+](=O)[O-] 3912703 NFGOYBPDTXBAEC-UHFFFAOYSA-N 349.282 -0.021 50 40 EBGB COc1ccc(OC)c(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)c1 1787594 AMDXUFJRWPBRKU-OMCISZLKSA-N 348.319 -0.962 50 40 EBGB C/C(N)=C(/C#N)C(=O)COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 103060867 ZVPFPSNTOUUGSX-LUWCKXOXSA-N 343.339 -0.338 50 40 EBGB Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)N/N=C/c1ccccc1O 493886 BHVAXVMGOUGUOE-UBKPWBPPSA-N 342.315 -0.721 50 40 EBGB O=C(CCl)N([C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 38545412 IAYPEFWSRBHCQS-IUCAKERBSA-N 329.827 -0.572 50 40 EBGB O=C(CCl)NNC(=O)CCCCC(=O)NNC(=O)CCl 100496714 LVSSEPURVUJBRZ-UHFFFAOYSA-N 327.168 -0.681 50 40 EBGB CCOc1ccc(S(=O)(=O)NCCC(=O)NNC(C)=O)cc1 23198825 ZGYYPPQXCPZJIK-UHFFFAOYSA-N 329.378 -0.079 50 40 EBGB O=C(COc1ccccc1)NCC(=O)NNC(=O)Cc1cc[nH]n1 69738655 ZYCDRNCHRYLTGJ-UHFFFAOYSA-N 331.332 -0.705 50 40 EBGB O=C(N/N=C/c1ccco1)[C@@H](O)[C@@H](O)C(=O)N/N=C/c1ccco1 15906792 QYPUXKGGQLPMLM-AGNMOCBESA-N 334.288 -0.805 50 40 EBGB COc1cccc(/C=N/NC(=O)[C@H](C)Nc2n[nH]c(=O)[nH]c2=O)c1O 1911034 XYDZSKRPQVYJNW-CKLBDGOISA-N 348.319 -0.877 50 40 EBGB CCOC(=O)C[C@H](NCCSS(=O)(=O)O)C(=O)OCC 1718879 BPZTXBOFRAAERE-QMMMGPOBSA-N 329.396 -0.003 50 40 EBGB CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)[C@H]2CCCO2)c1 25379302 VWLGDWHJCJDKCF-GFCCVEGCSA-N 341.389 -0.123 50 40 EBGB Nc1nnn(CC(=O)N/N=C/c2c[nH]nc2-c2ccc(F)cc2)n1 4870168 YHYHLEVJYURVSR-FZSIALSZSA-N 329.299 -0.065 50 40 EBGB COc1cc(OC)cc(C(=O)N/N=C\C2C(=O)NC(=O)NC2=O)c1 409368216 UXEMTLNKBUSTGO-UUASQNMZSA-N 334.288 -0.598 50 40 EBGB Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccc(O)cc1O 1953880 HIEBYQMAVGZBSO-PJQLUOCWSA-N 344.291 -0.284 50 40 EBGB O=C(NNC(=O)c1ccccc1)C(=O)NNC(=O)c1ccccc1 3064562 PRVVIQMXBZVQQY-UHFFFAOYSA-N 326.312 -0.091 50 40 EBGB N=C1O[C@@H](c2cccc([N+](=O)[O-])c2)C(=N\NC(N)=O)/C1=N/NC(N)=O 25585477 VMDWXFFPRLGTRX-INKXIKNWSA-N 348.279 -0.308 50 40 EBGB CC(=O)N[C@@H]1[C@H](OCCCCCCCl)O[C@H](CO)[C@H](O)[C@@H]1O 102063477 KEMPWZHOLVVGLI-MBJXGIAVSA-N 339.816 -0.254 50 40 EBGB Cc1cc(C(=O)N/N=C2\C(=O)N(CC(N)=O)c3ccccc32)[nH]n1 18044584 XSQXXSQAGIRBES-UYRXBGFRSA-N 326.316 -0.316 50 40 EBGB Cc1nn(C)c(F)c1/C=N/NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 252508770 XSZUKQVWSZMIRK-XVBMGZJVSA-N 345.400 -0.011 50 40 EBGB CCOC(=O)[C@H]1[C@@H]2O[C@H]3[C@H](OS(=O)(=O)[C@@H]31)[C@H]2Br 5247547 QJIKAKOGUXCEFM-FWRBPFIFSA-N 327.152 -0.193 50 40 EBGB CC(C)[C@H](NC(N)=O)C(=O)NNC(=O)[C@@H]1COc2ccccc2O1 6553520 HDLPEOROEOMNMY-RYUDHWBXSA-N 336.348 -0.333 50 40 EBGB COCCNC(=O)CC(=O)N/N=C\c1ccc(OCC(N)=O)cc1 59960456 SAISDDFGMHPKRW-NVMNQCDNSA-N 336.348 -0.847 50 40 EBGB O=C(NCc1cccc(N2CCOCC2)n1)c1ccc(B(O)O)cc1 584975979 HRQADYGASNMYCT-UHFFFAOYSA-N 341.176 -0.472 50 40 EBGB CC(=O)NN(C)c1nc(N2CCOCC2)nc(N2CCOCC2)n1 4722148 HHLZGTLEKPPRGA-UHFFFAOYSA-N 337.384 -0.968 50 40 EBGB CNC(=O)C(=O)N/N=C/c1cccc(OCC(=O)N2CCCC2)c1 8091883 CKFSFNNQDMMHKO-VCHYOVAHSA-N 332.360 -0.116 50 40 EBGB NNC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc21 8781133 WMOXPCFDSWTFMZ-UHFFFAOYSA-N 341.335 -0.601 50 40 EBGB O=C(NNC(=O)c1ccco1)C1=CN2CCS(=O)(=O)N=C2C=C1 15719155 VHTGWOMLIVGAAW-UHFFFAOYSA-N 336.329 -0.462 50 40 EBGB Cc1cc(Cl)ccc1OCC(=O)NN=C1C(=O)NC(=O)NC1=O 3034278 QXVDGYXKDMQUCU-UHFFFAOYSA-N 338.707 -0.135 50 40 EBGB CCOC(=O)C(=N\O)/C(C)=N/NC(=O)CSc1nncn1C 9470359 AZUNEEMUBZBVPF-NPGILXOISA-N 328.354 -0.207 50 40 EBGB CC(=O)Nc1cccc(C(=O)N/N=C\C2C(=O)NC(=O)NC2=O)c1 409373319 UGNXRCOXVPWPFI-UUASQNMZSA-N 331.288 -0.657 50 40 EBGB N=C1O[C@H](c2cccc([N+](=O)[O-])c2)C(=N\NC(N)=O)/C1=N/NC(N)=O 25585471 VMDWXFFPRLGTRX-YFKXKOAFSA-N 348.279 -0.308 50 40 EBGB N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@@]12C(=O)N[C@H]1C=CC=C[C@@H]12 4939443 VCPYCCLJAZAXQC-NSTVUXKKSA-N 339.307 -0.303 50 40 EBGB O=C(NCCN1CCOCC1)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1 59483228 MFHKUIMJUUSLGC-GZTJUZNOSA-N 349.347 -0.507 50 40 EBGB COC(=O)NNS(=O)(=O)c1ccc(C(=O)OC)cc1[N+](=O)[O-] 28196629 XRERUHUQFPXETL-UHFFFAOYSA-N 333.278 -0.069 50 40 EBGB O=C(NNS(=O)(=O)C1=CCS(=O)(=O)C1)c1ccccc1O 71284008 QLACYMOPIVATRX-UHFFFAOYSA-N 332.359 -0.731 50 40 EBGB O=S(=O)(CCSS(=O)(=O)O)CCSS(=O)(=O)O 4016389 AXDXTHVKOADARC-UHFFFAOYSA-N 346.451 -0.527 50 40 EBGB O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(C(=O)O)cc1 1748555 PKIZLLUSFKSDHD-LHHJGKSTSA-N 349.328 -0.601 50 40 EBGB CN1C(=O)C(=CNNC(=O)Cc2ccc(F)cc2)C(=O)N(C)C1=O 6599951 BMUPONUXXWQGHF-UHFFFAOYSA-N 334.307 -0.077 50 40 EBGB CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@@H]4N2C(=O)[C@]1(CO)SS3 100153366 FIVPIPIDMRVLAY-ZFWZSOMGSA-N 326.399 -0.304 50 40 EBGB Cn1nnnc1SCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1 9661994 HPEOXUZGSCOTKV-UHFFFAOYSA-N 337.321 -0.328 50 40 EBGB O=C(CCl)N1CN2CN(C(=O)CCl)CC([N+](=O)[O-])(C2)C1 105917212 YSXVKVIJFHBSQN-UHFFFAOYSA-N 325.152 -0.619 50 40 EBGB Cc1nnc(NC(=S)N[C@H]2CS(=O)(=O)C[C@@H]2Cl)s1 575421120 GMKPZBVAYRKZMD-WDSKDSINSA-N 326.856 0.537 50 40 EBGB N[C@H](Cn1cc(N(CCCl)CCCl)c(=O)[nH]c1=O)C(=O)O 6524149 FQILPHYSGDYYBB-SSDOTTSWSA-N 339.179 -0.768 50 40 EBGB COCCNC(=S)NNC(=O)c1ccc(S(C)(=O)=O)cc1 42083438 VNFZTZNZEZJEGY-UHFFFAOYSA-N 331.419 -0.155 50 40 EBGB CN1C(=O)[C@@]23CC4=CC=C[C@H](O)[C@@H]4N2C(=O)[C@@]1(CO)SS3 105100168 FIVPIPIDMRVLAY-GAQJKIJGSA-N 326.399 -0.304 50 40 EBGB biogenic,in-vivo N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@@]12C(=O)N[C@H]1C=CC=C[C@H]12 4939440 VCPYCCLJAZAXQC-NVTQBHAOSA-N 339.307 -0.303 50 40 EBGB O=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N/N=C/c1cc(=O)[nH]c(=O)[nH]1 5378478 UYLVJEMNCPQUBN-BXBAPEDJSA-N 341.327 -0.957 50 40 EBGB O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1ccccc1O 19831267 VXULPMXECROZSS-LDADJPATSA-N 334.376 -0.319 50 40 EBGB O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1[N+](=O)[O-] 1800815 MVPJGKIBTHQHRB-VGOFMYFVSA-N 332.276 -0.551 50 40 EBGB CNC(=O)c1cs/c(=N\NC(=O)CCl)n1C(=O)CCl 101392977 ZMFPXGNKMLJENV-ZROIWOOFSA-N 325.177 -0.041 50 40 EBGB C=CCN1C(=O)/C(=C/NNC(=O)c2ccccc2O)C(=O)N=C1O 6780761 UAOJFKLBPULDGQ-CSKARUKUSA-N 330.300 -0.021 50 40 EBGB N#CC(C#N)=C(N)[C@@]1(C#N)[C@H](c2ccccc2)C12C(=O)NC(=O)NC2=O 78550099 HNVLHDAIRJGOCQ-MEDUHNTESA-N 346.306 -0.094 50 40 EBGB NC(=O)C1CCN(C(=O)CCC(=O)NNC(=O)c2cccnc2)CC1 4690982 XMJOYJADXMTUCM-UHFFFAOYSA-N 347.375 -0.653 50 40 EBGB COc1cccc(OCC(=O)NNC(=O)C(=O)N2CCOCC2)c1 2222744 WWOBMVRSEXOQGX-UHFFFAOYSA-N 337.332 -0.920 50 40 EBGB CNC(=S)NNC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 9189581 ZUKMQXIJGQNMTO-UHFFFAOYSA-N 334.398 -0.283 50 40 EBGB O=C(CCl)NC([C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 217386191 DIZWVHVMBHUXFT-IUCAKERBSA-N 343.854 -0.421 50 40 EBGB O=C(CCl)NC([C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 217386029 DIZWVHVMBHUXFT-RKDXNWHRSA-N 343.854 -0.421 50 40 EBGB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NN 408620311 JDFDRQVUZTWZHP-UHFFFAOYSA-N 329.378 -0.615 50 40 EBGB CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2nonc2N)cc1 2249500 BKEYIKRLXFCLKT-UHFFFAOYSA-N 340.321 -0.767 50 40 EBGB O=C1N[C@H]([C@H]2CC[C@@H](Cl)CN2)C(=O)N[C@@H]1[C@@H]1CC[C@H](Cl)CN1 5134439 GVATXFBCMPDLPO-ZNSALQAWSA-N 349.262 -0.312 50 40 EBGB biogenic Cc1nn(C)c(F)c1/C=N/NC(=O)Cn1cnc2c(cnn2C)c1=O 252507820 WUKBLPOINFDOPO-HAVNEIBRSA-N 346.326 -0.539 50 40 EBGB Nc1nonc1C(=O)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 38172484 FUJDAGLKHOZLJB-KGVSQERTSA-N 337.208 -0.062 50 40 EBGB O=C(Nc1nc(O)c2nc[nH]c2n1)N[C@@H]1CS(=O)(=O)C[C@H]1Cl 575425115 XOGYPATVAWFHNA-RFZPGFLSSA-N 346.756 -0.416 50 40 EBGB O=C(CI)N[C@@H](C(=O)O)N1C(=O)CCC1=O 204955048 TZFYSTPTEBSUEZ-SSDOTTSWSA-N 340.073 -0.903 50 40 EBGB CCNC(=S)NNC(=O)CCCCC(=O)NNC(=S)NCC 6783723 KCJNEEGLVHWMPD-UHFFFAOYSA-N 348.498 -0.423 50 40 EBGB Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cccs2)n(C)c1=O 28647 QZSASLGBMNIOKE-OMCISZLKSA-N 346.372 -0.355 50 40 EBGB O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc2c(c1)OCO2 55794 NGRIMGBKWOVVBY-GIDUJCDVSA-N 331.288 -0.730 50 40 EBGB C[C@]1(NNC(=O)c2cccc([N+](=O)[O-])c2)CS(=O)(=O)C[C@H]1O 575420301 AJWRWZIODUTSRJ-PWSUYJOCSA-N 329.334 -0.623 50 40 EBGB O=C(NNC(=S)NC[C@H]1CCCO1)c1ccc(-n2cnnn2)cc1 419923 COXBDJNCJWTSHB-GFCCVEGCSA-N 347.404 -0.050 50 40 EBGB NNC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 2451339 KSHRPQLCIJNXBV-UHFFFAOYSA-N 326.378 -0.809 50 40 EBGB C/C(N)=C(\C#N)C(=O)COC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 254869132 ZVPFPSNTOUUGSX-ADHDISECSA-N 343.339 -0.338 50 40 EBGB CCOC(=O)CC(=O)/C(=C/NC(=S)NNC(C)=O)C(=O)OCC 104305350 ABZCOGPOUSTLLU-CLFYSBASSA-N 345.377 -0.529 50 40 EBGB COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1cccc(C)n1 4599652 HBWIGPUZUBEOPC-YBFXNURJSA-N 335.364 -0.027 50 40 EBGB Cn1cnnc1SCC(=O)N/N=C/c1ccc(OCC(N)=O)cc1 525766 DJNZIDMXHGVCKN-OMCISZLKSA-N 348.388 -0.078 50 40 EBGB COc1cccc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)c1OC 1787599 GFOXWNLNMWKTKA-OMCISZLKSA-N 348.319 -0.962 50 40 EBGB O=C(COc1ccc(/C=N/NC(=O)CO)cc1)NC[C@H]1CCCO1 48531 WFPDNJXVGPMJNC-GHIJENOOSA-N 335.360 -0.197 50 40 EBGB CC(=O)N[C@H]1[C@@H](OCCCCCCCl)O[C@@H](CO)[C@@H](O)[C@@H]1O 4131541 KEMPWZHOLVVGLI-MRTXSQPYSA-N 339.816 -0.254 50 40 EBGB CN1C(=O)[C@]23CC4=CC=C[C@@H](O)[C@@H]4N2C(=O)[C@]1(CO)SS3 100153373 FIVPIPIDMRVLAY-RQSQLSILSA-N 326.399 -0.304 50 40 EBGB CCOC(=O)CC(=O)NNC(=O)c1c(O)c2ccccc2n(C)c1=O 100551340 YEOPXWGKQZVKGU-UHFFFAOYSA-N 347.327 -0.042 50 40 EBGB COCN(c1noc(C)c1C)S(=O)(=O)c1ccccc1B(O)O 197026350 XTSDSAAYFBVLJT-UHFFFAOYSA-N 340.166 -0.230 50 40 EBGB Cn1cc(Cl)c(C(=O)NNC(=O)c2nn(C)cc2[N+](=O)[O-])n1 1001278 OSAGNOOQOIECAQ-UHFFFAOYSA-N 327.688 -0.210 50 40 EBGB CCOc1ccc(/C=N\NC(=O)CNc2n[nH]c(=O)[nH]c2=O)c(O)c1 16851976 VNKPZBHLAPJYLQ-SOFYXZRVSA-N 348.319 -0.875 50 40 EBGB COC(=O)NNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 28196633 CTHJIJNBNVMNNX-UHFFFAOYSA-N 349.390 -0.323 50 40 EBGB C/C(N)=C(/C#N)C(=O)COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 36385879 ZVPFPSNTOUUGSX-NVYPUNICSA-N 343.339 -0.338 50 40 EBGB NC(=O)N/N=C\C(=O)c1ccc(C(=O)/C=N/NC(N)=O)cc1[N+](=O)[O-] 100369006 FPPKZVCAHMUFRG-VNDGYSQBSA-N 349.263 -0.732 50 40 EBGB Cn1c(=O)n(C)c2cc(/C=N/NC(=O)CN3CCOCC3)ccc21 409089241 ZCIZYXXVXYIXBI-LICLKQGHSA-N 331.376 -0.341 50 40 EBGB CC1=C(C#N)C(=O)NC(=O)/C1=N\Nc1ccc(S(N)(=O)=O)cc1 100488684 OCSAWADUTJQITO-WQRHYEAKSA-N 333.329 -0.402 50 40 EBGB O=C(Nc1nc(O)c2nc[nH]c2n1)N[C@H]1CS(=O)(=O)C[C@@H]1Cl 575425117 XOGYPATVAWFHNA-WHFBIAKZSA-N 346.756 -0.416 50 40 EBGB Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccc([N+](=O)[O-])o1 1953884 PIHNTOCJKVMPJS-YIXHJXPBSA-N 347.251 -0.194 50 40 EBGB CN1C(=O)[C@@]23CC4=CC=C[C@@H](O)[C@@H]4N2C(=O)[C@]1(CO)SS3 3872689 FIVPIPIDMRVLAY-PNZRWIHMSA-N 326.399 -0.304 50 40 EBGB CCOc1ccc(/C=N/NC(=O)C(=O)NCCN2CCOCC2)cc1 59483820 PHVRMDBZURCNCV-CPNJWEJPSA-N 348.403 -0.016 50 40 EBGB Nc1ncnc(NNC(=O)CNC(=O)c2ccccc2F)c1[N+](=O)[O-] 9391667 QXLMXAPBHJUWAB-UHFFFAOYSA-N 349.282 -0.021 50 40 EBGB O=C(Cn1nnc(-c2ccccc2)n1)NNC(=O)c1ccc[nH]c1=O 12891227 RLMPEURGGVMALX-UHFFFAOYSA-N 339.315 -0.510 50 40 EBGB O=C(CCl)N(CCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1 40177593 BSWXJQGEJMZNAB-LBPRGKRZSA-N 338.857 -0.037 50 40 EBGB O=C(Nc1ncnc2[nH]cnc12)N[C@H]1CS(=O)(=O)C[C@H]1Cl 575422532 NGIPUAJKIUASJK-RITPCOANSA-N 330.757 -0.121 50 40 EBGB Cc1ccc(S(=O)(=O)NCCC(=O)NNS(C)(=O)=O)cc1 95116923 FCUYAWMWYMKBLN-UHFFFAOYSA-N 335.407 -0.756 50 40 EBGB CNC(=S)NNC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1 1888994473 GDEPAVNPKOIFJF-UHFFFAOYSA-N 331.442 -0.336 50 40 EBGB CCOC(=O)C(=O)NNC(=O)c1c(O)n(C)c2ccccc2c1=O 4117850 LRGVLIPZYWXLCN-UHFFFAOYSA-N 333.300 -0.432 50 40 EBGB O=C(NCCN1C[C@@H]2CCCCN2C1=O)c1ccc(B(O)O)cc1 585006455 WKKPQYWTELLUJJ-AWEZNQCLSA-N 331.181 -0.614 50 40 EBGB CCNc1nc(S[C@H](C)C(=O)NN)nc(N2CCOCC2)n1 1443453 HCMCOGSKDRXAGT-MRVPVSSYSA-N 327.414 -0.390 50 40 EBGB COc1ccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)c(OC)c1 94538 LSMJZGMLRQIWHI-LZYBPNLTSA-N 347.331 -0.442 50 40 EBGB O=C(NNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)c1cnccn1 12884533 ZRKKWZIHDAHNHE-UHFFFAOYSA-N 335.301 -0.466 50 40 EBGB C[C@]1(NNC(=O)c2cccc([N+](=O)[O-])c2)CS(=O)(=O)C[C@@H]1O 575420300 AJWRWZIODUTSRJ-JQWIXIFHSA-N 329.334 -0.623 50 40 EBGB Nc1cc(=O)[nH]c(SCC(=O)NNC(=O)Cc2ccccc2)n1 5009117 YNWJKPMJXZTUDS-UHFFFAOYSA-N 333.373 -0.166 50 40 EBGB CC(=O)c1ccc(NC(=O)C(=O)NNc2nnc(S)n2N)cc1 25586064 XMYVQIARDKDIIJ-UHFFFAOYSA-N 335.349 -0.435 50 40 EBGB Cn1c(CN/C=C(\C#N)C(=O)NCc2ccco2)cc(=O)n(C)c1=O 102848834 CQDOQLQKWGRWOS-DHZHZOJOSA-N 343.343 -0.510 50 40 EBGB CN(C)Cc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N 3640502 ABLDGZJRHMAVOD-GIDUJCDVSA-N 345.323 -0.349 50 40 EBGB COc1cc2c(cc1OC)[C@@H](CC(=O)NN)N(S(C)(=O)=O)CC2 2654608 IBAHFQQQODSARR-LLVKDONJSA-N 343.405 -0.057 50 40 EBGB Nc1ncnc(NNC(=O)CNC(=O)c2ccccc2)c1[N+](=O)[O-] 9391665 BHTTUSKNKTYMQO-UHFFFAOYSA-N 331.292 -0.160 50 40 EBGB COc1cc2c(cc1OC)[C@H](CC(=O)NN)N(S(C)(=O)=O)CC2 2654609 IBAHFQQQODSARR-NSHDSACASA-N 343.405 -0.057 50 40 EBGB Cc1cccc(C)c1OCC(=O)NNC(=O)[C@@H](C)NS(C)(=O)=O 69769814 RDWJNNJHAFSQNG-LLVKDONJSA-N 343.405 -0.233 50 40 EBGB Cn1c(=O)[nH]c(=O)c2c1nc(NNC=O)n2CCc1ccccc1 1952955 OQMZZQJEELOSEQ-UHFFFAOYSA-N 328.332 -0.261 50 40 EBGB CC(=O)c1cccc(NC(=O)C(=O)NNc2nnc(S)n2N)c1 16957769 QKGMMOVVQGSIGD-UHFFFAOYSA-N 335.349 -0.435 50 40 EBGB O=C(CSc1nnnn1C[C@H]1CCCO1)NNC(=O)C1CCC1 69739089 SAUHQGPCBXNJHM-SNVBAGLBSA-N 340.409 -0.108 50 40 EBGB NC(=O)COc1ccc(/C=N/NC(=O)C(=O)NC[C@@H]2CCCO2)cc1 4523570 GVQGPZYWZQZUPF-UJHWAJGWSA-N 348.359 -0.704 50 40 EBGB Cc1nn(C)c(F)c1/C=N/NC(=O)C1CCN(S(C)(=O)=O)CC1 252492770 MVUNVTMUUHAFNF-OVCLIPMQSA-N 345.400 -0.011 50 40 EBGB CCOc1ccccc1/C=N/NC(=O)CNc1n[nH]c(=O)[nH]c1=O 55703 YXBXIPWDPVPYCY-FRKPEAEDSA-N 332.320 -0.581 50 40 EBGB biogenic,in-vitro O=C(Nc1ncnc2[nH]cnc12)N[C@@H]1CS(=O)(=O)C[C@H]1Cl 575422531 NGIPUAJKIUASJK-PHDIDXHHSA-N 330.757 -0.121 50 40 EBGB CC(=O)N[C@@H]1[C@@H](OCCCCCCCl)O[C@@H](CO)[C@@H](O)[C@@H]1O 4131544 KEMPWZHOLVVGLI-QNSTZXKLSA-N 339.816 -0.254 50 40 EBGB O=S1(=O)OCCOS(=O)(=O)C1I 73315998 JEPPCENYDCYJIL-UHFFFAOYSA-N 328.105 -0.589 50 40 EBGB C[C@@]1(NNC(=O)c2cccc([N+](=O)[O-])c2)CS(=O)(=O)C[C@@H]1O 575420299 AJWRWZIODUTSRJ-CMPLNLGQSA-N 329.334 -0.623 50 40 EBGB CC(=O)NCC(=O)NN[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O 101243599 CJPCMJVZJRKGGB-LLVKDONJSA-N 338.751 -0.271 50 40 EBGB O=C(N/N=C/c1ccco1)[C@H](O)[C@@H](O)C(=O)N/N=C/c1ccco1 5576045 QYPUXKGGQLPMLM-DDMJYPABSA-N 334.288 -0.805 50 40 EBGB CS(=O)(=O)O[C@H]1CO[C@H]2[C@@H](I)CO[C@H]12 4777519 UTYFOFZRAKHNAP-ZTYPAOSTSA-N 334.131 -0.068 50 40 EBGB COc1ccc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)cc1 6181749 PWXNGTKRKMDSFP-CPNJWEJPSA-N 348.403 -0.016 50 40 EBGB O=C1NC[C@@H](c2ccccc2)[C@@H]1C(=O)N/N=C/c1cc(=O)[nH]c(=O)[nH]1 27953 UYLVJEMNCPQUBN-GPDBSNDWSA-N 341.327 -0.957 50 40 EBGB O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C/c1cc(=O)[nH]c(=O)[nH]1 5378481 UYLVJEMNCPQUBN-QADNVRDMSA-N 341.327 -0.957 50 40 EBGB COc1cccc(NC(=O)C/C(C)=N/NC(=O)C(=O)NCCO)c1 14922663 GRYBBAXCMGYHSH-VCHYOVAHSA-N 336.348 -0.376 50 40 EBGB O=C(NCCN1CCOCC1)C(=O)N/N=C/c1ccc2c(c1)OCO2 59483821 OTZLAGWPGPDUSK-VCHYOVAHSA-N 348.359 -0.686 50 40 EBGB CCn1ncc(/C=N/NC(=O)Cn2ncn3nccc3c2=O)c1F 252489084 JEYITJGQSNTPHE-PJQLUOCWSA-N 332.299 -0.603 50 40 EBGB Cn1c(=O)c2c(nc(N3CCN(CCCl)CC3)n2C)n(C)c1=O 1672453 CCYMITUQDBBPAE-UHFFFAOYSA-N 340.815 -0.669 50 40 EBGB O=C(CC(=O)NNC(=O)c1ccncc1)NNC(=O)c1ccncc1 3107340 FOQKTGFAXUXORT-UHFFFAOYSA-N 342.315 -0.911 50 40 EBGB O=C(Cn1nnn(-c2ccccc2)c1=O)NNC(=O)c1ccccc1 31764862 PSGCBQMPJHXOKG-UHFFFAOYSA-N 338.327 -0.110 50 40 EBGB Cc1nn(C)c(F)c1/C=N/NC(=O)Cn1ncn2nccc2c1=O 252494444 NWCNCEAMLGZUAT-PJQLUOCWSA-N 332.299 -0.778 50 40 EBGB COCCNC(=O)C(=O)NNC(=O)c1ccc(OC)c(OC)c1 18192578 ZADUHEWHDSHMLS-UHFFFAOYSA-N 325.321 -0.773 50 40 EBGB C[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc(N(C)C)cc1 1911017 NPJKBKHCFRSBCY-VKPPLCHCSA-N 345.363 -0.525 50 40 EBGB C#CCn1c(N/N=C/C(=O)/C=C/C#N)nc2c1c(=O)n(C)c(=O)n2C 2531978 JKHJIDFZAZSEMA-ZUZMZGHOSA-N 339.315 -0.887 50 40 EBGB NC(=O)N/N=C/c1cc(/C=N/NC(N)=O)c([N+](=O)[O-])cc1[N+](=O)[O-] 4265916 IDLSMHKCNIQGLJ-NPJRDEIVSA-N 338.240 -0.493 50 40 EBGB CN(CCO)CCOC(=S)N[C@@H]1CS(=O)(=O)C[C@H]1Cl 242688378 VOUCILCSXLMGBX-RKDXNWHRSA-N 330.859 -0.794 50 40 EBGB O=C(CCl)N(CCCN1CCOCC1)[C@@H]1CCS(=O)(=O)C1 40177592 BSWXJQGEJMZNAB-GFCCVEGCSA-N 338.857 -0.037 50 40 EBGB CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)[C@@H]2CCCO2)c1 25379295 VWLGDWHJCJDKCF-LBPRGKRZSA-N 341.389 -0.123 50 40 EBGB CCOC(=O)[C@@H]1[C@H]2O[C@H]3[C@H](OS(=O)(=O)[C@@H]31)[C@H]2Br 104069216 QJIKAKOGUXCEFM-PPOMMRCSSA-N 327.152 -0.193 50 40 EBGB NC(=O)N/N=C/C(=O)c1ccc(C(=O)/C=N/NC(N)=O)c([N+](=O)[O-])c1 13402926 FPPKZVCAHMUFRG-PGCXOTJKSA-N 349.263 -0.732 50 40 EBGB CC(C)CNC(=O)C(=O)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1 6134739 XADLYZAPDKROCA-UHFFFAOYSA-N 344.349 -0.324 50 40 EBGB CCOC(=O)CC(=O)NNC(=O)c1c(O)[nH]c2ccccc2c1=O 8972146 IFTZFFBUDKMFRP-UHFFFAOYSA-N 333.300 -0.052 50 40 EBGB COc1cc(/C=N/NC(=O)Cn2nnnc2N)cc(Cl)c1O 16195038 LLQSSZMCGIIONI-LNKIKWGQSA-N 325.716 -0.227 50 40 EBGB N[C@@H](Cc1ccccc1)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1 200598608 YNYVUJLGINQWRB-ZOBUZTSGSA-N 349.240 -0.477 50 40 EBGB O=C(CCl)N([C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 38545411 IAYPEFWSRBHCQS-DTORHVGOSA-N 329.827 -0.572 50 40 EBGB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)NN)cc1 4075701 QGKNIQDBJXIGFE-UHFFFAOYSA-N 328.394 -0.563 50 40 EBGB CC1=C(C=O)C(C)(C)C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1 257606688 WMHJCSAICLADIN-IONOKRPISA-N 330.377 -0.493 50 40 EBGB COCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)OC)cc1 58873492 HDBQNMDXSFDFMW-RQZCQDPDSA-N 337.332 -0.549 50 40 EBGB CNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1 8091880 IXJVCDLEKPSXHD-VCHYOVAHSA-N 348.359 -0.880 50 40 EBGB CN(C)c1ccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1 55892 QDQDDQLMSDOEFP-CXUHLZMHSA-N 330.348 -0.393 50 40 EBGB O[C@H](CNCCBr)[C@H](O)CNCCBr 5828320 NWYBIOMYBHAKFH-HTQZYQBOSA-N 334.052 -0.323 50 40 EBGB COCCNC(=O)C(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1 5511710 LKBPINPJXPCUOG-RQZCQDPDSA-N 339.348 -0.075 50 40 EBGB O=C(CCl)N([C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 38545410 IAYPEFWSRBHCQS-RKDXNWHRSA-N 329.827 -0.572 50 40 EBGB COc1cccc(C(=O)NNc2cc(=O)n(C)c(=O)n2C)c1OC 2455438 WCVOELYYCUBOFR-UHFFFAOYSA-N 334.332 -0.142 50 40 EBGB COCCNC(=O)C(=O)N/N=C(\C)CC(=O)NCCc1ccccc1 14921900 NTOJCHJQRQJVEH-DEDYPNTBSA-N 348.403 -0.010 50 40 EBGB C/C(N)=C(\C#N)C(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O 104390975 YTVZBNSCQJDTTK-XFXZXTDPSA-N 342.311 -0.442 50 40 EBGB CCOc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)ccc1O 1916825 UPCOQRATCJVWBR-OMCISZLKSA-N 348.319 -0.875 50 40 EBGB Cn1nc(SCC(=O)N/N=C/c2ccccc2)c(=O)n(C)c1=O 6649947 RNJSIDLCFQZXPR-OVCLIPMQSA-N 333.373 -0.279 50 40 EBGB C[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc2c(c1)OCO2 1910985 OILIFMUKBJEAIH-JGSFKELHSA-N 346.303 -0.862 50 40 EBGB O=C1NC(=S)N(C2CC2)C(=O)/C1=C\NNC(=O)c1ccccc1O 2438350 REHUUQHEQSKOOQ-YFHOEESVSA-N 346.368 -0.084 50 40 EBGB O=C(Nc1nc(O)c2nc[nH]c2n1)N[C@H]1CS(=O)(=O)C[C@H]1Cl 575425116 XOGYPATVAWFHNA-UHNVWZDZSA-N 346.756 -0.416 50 40 EBGB CN1C(=O)[C@@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3 102234479 FIVPIPIDMRVLAY-WTTBSCSTSA-N 326.399 -0.304 50 40 EBGB biogenic,in-vivo N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@]12C(=O)N[C@@H]1C=CC=C[C@@H]12 105619053 VCPYCCLJAZAXQC-VKHBWIJISA-N 339.307 -0.303 50 40 EBGB COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2nnc(N)n2)c1O 36107563 GKRRUSPNWIFXAG-YIXHJXPBSA-N 336.268 -0.972 50 40 EBGB C[C@@]1(NNC(=O)c2cccc([N+](=O)[O-])c2)CS(=O)(=O)C[C@H]1O 575420302 AJWRWZIODUTSRJ-ZYHUDNBSSA-N 329.334 -0.623 50 40 EBGB CCn1cnc2c1c(=O)n(CC(=O)NN)c(=O)n2Cc1ccccc1 3278030 FHICPGUKXWMBDD-UHFFFAOYSA-N 342.359 -0.582 50 40 EBGB Cn1nc(C(=O)NNC(=O)Cc2nc3ccccc3n2C)ccc1=O 9218707 FLAGISDWAXKYSZ-UHFFFAOYSA-N 340.343 -0.329 50 40 EBGB CCOC(=O)C/C(C)=N\NC(=O)C(=O)N/N=C(\C)CC(=O)OCC 17861052 JIXBXEMJDAUOQJ-CKOAPEAFSA-N 342.352 -0.123 50 40 EBGB O=C(NNc1ccccn1)C(=O)NNS(=O)(=O)c1ccccc1 1884473 KOJXESBOPLDTNU-UHFFFAOYSA-N 335.345 -0.466 50 40 EBGB COCCNC(=O)C(=O)N/N=C(\C)CC(=O)NCc1ccccc1 100030007 OVBGWCJDMQDBCN-XDHOZWIPSA-N 334.376 -0.052 50 40 EBGB NC(=O)COc1ccc(/C=N/NC(=O)C(=O)NCc2ccco2)cc1 15149002 STNRNHCLUYZLPT-UFWORHAWSA-N 344.327 -0.090 50 40 EBGB CCOc1cc(/C=N/NC(=O)Cn2[nH]nnc2=N)cc(Cl)c1O 408976525 RJQCJOIMOAGPMB-PJQLUOCWSA-N 339.743 -0.006 50 40 EBGB O=C(Cn1nnn(-c2ccccc2)c1=O)NNC(=O)c1cccs1 31764875 BIKPYUMPUHAQRN-UHFFFAOYSA-N 344.356 -0.048 50 40 EBGB CN(CCO)CCOC(=S)N[C@H]1CS(=O)(=O)C[C@@H]1Cl 40168427 VOUCILCSXLMGBX-IUCAKERBSA-N 330.859 -0.794 50 40 EBGB O[C@@H](CNCCBr)[C@@H](O)CNCCBr 5828310 NWYBIOMYBHAKFH-YUMQZZPRSA-N 334.052 -0.323 50 40 EBGB COCCNC(=O)C(=O)NNS(=O)(=O)c1ccc(Cl)cc1 4957270 SVIVMMZEEWBSST-UHFFFAOYSA-N 335.769 -0.588 50 40 EBGB C[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc(N(C)C)cc1 96396 NPJKBKHCFRSBCY-PTPOTIKZSA-N 345.363 -0.525 50 40 EBGB Cn1c(=O)c2ncn(CC(=O)NN=C3CCCCC3)c2n(C)c1=O 5670019 BAVDPTWCJGADNY-UHFFFAOYSA-N 332.364 -0.130 50 40 EBGB COc1ccc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)c(OC)c1 1787597 FHKFIBGJLXCYAL-OMCISZLKSA-N 348.319 -0.962 50 40 EBGB O=C(O)COCCOCCOCCNC(=O)CBr 5113646 YTQSICXMSXKITM-UHFFFAOYSA-N 328.159 -0.368 50 40 EBGB CCOC(=O)CC(=O)/C(=C\N=C(/S)NNC(C)=O)C(=O)OCC 16958477 ABZCOGPOUSTLLU-VQHVLOKHSA-N 345.377 -0.118 50 40 EBGB CC1(C)Cc2c(sc3nc(CCC(=O)NN)n(N)c(=O)c23)CO1 6393095 FBYCEWZUKUSSAD-UHFFFAOYSA-N 337.405 -0.054 50 40 EBGB CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3nc(O)[nH]c(=O)c32)c2ccccc21 78315 IVEKRZQGYDMXPE-MRXNPFEDSA-N 337.295 -0.176 50 40 EBGB biogenic CCNC(=S)NNC(=O)CN(c1ccccc1)S(C)(=O)=O 19925880 FDTKZZYHMALICC-UHFFFAOYSA-N 330.435 -0.032 50 40 EBGB O=C(NNC(=O)c1ccc[nH]c1=O)c1csc(N2CCOCC2)n1 12931813 QKANZKRHNRNXLW-UHFFFAOYSA-N 349.372 -0.257 50 40 EBGB O=C(CSc1nnnn1C[C@@H]1CCCO1)NNC(=O)C1CCC1 69739088 SAUHQGPCBXNJHM-JTQLQIEISA-N 340.409 -0.108 50 40 EBGB COCCCNC(=O)C(=O)N/N=C/c1ccc(OCC(N)=O)cc1 4523566 VCKAFEPJFDXHPT-GIJQJNRQSA-N 336.348 -0.847 50 40 EBGB COc1ccc(/C=N/NC(=O)C(=O)NCCN2CCOCC2)cc1 59483813 PZHNHZWFTHSWRO-LDADJPATSA-N 334.376 -0.406 50 40 EBGB O=C(Nc1ncnc2[nH]cnc12)N[C@H]1CS(=O)(=O)C[C@@H]1Cl 575422533 NGIPUAJKIUASJK-WDSKDSINSA-N 330.757 -0.121 50 40 EBGB COCc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N 8405970 KIRQCTKUCXFRGF-LHHJGKSTSA-N 332.280 -0.264 50 40 EBGB Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccco2)n(C)c1=O 28645 SYJUZHPKAHCNHW-OMCISZLKSA-N 330.304 -0.823 50 40 EBGB CCOc1ccccc1/C=N/NC(=O)CCc1n[nH]c(=O)[nH]c1=O 94499 BXJLGDIZOGYHIR-CXUHLZMHSA-N 331.332 -0.060 50 40 EBGB Cc1ccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)o1 28641 KWWRMWNPOCJISY-UBKPWBPPSA-N 344.331 -0.515 50 40 EBGB CC(C)[C@@H](NC(N)=O)C(=O)NNC(=O)[C@H]1COc2ccccc2O1 6553523 HDLPEOROEOMNMY-VXGBXAGGSA-N 336.348 -0.333 50 40 EBGB C/C(N)=C(\C#N)C(=O)COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 103060864 ZVPFPSNTOUUGSX-KLMAQVSSSA-N 343.339 -0.338 50 40 EBGB CC(C)Nc1nc(SCC(=O)NN)nc(N2CCOCC2)n1 16850269 ASKZULLAKZQOCP-UHFFFAOYSA-N 327.414 -0.390 50 40 EBGB CN(Cc1ccccc1)Cc1c(C(=O)NN)nnn1-c1nonc1N 15303859 JVFBFIJTNAMQGJ-UHFFFAOYSA-N 343.351 -0.532 50 40 EBGB CC(=O)NNC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1 23199281 NXCDKSFPAFQMAH-LBPRGKRZSA-N 336.348 -0.286 50 40 EBGB O=C(NP(=O)(N1CCOCC1)N1CCOCC1)N1CCOCC1 100920815 YROGECGUHFZPBW-UHFFFAOYSA-N 348.340 -0.199 50 40 EBGB C/C(N)=C(\C#N)C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 105496869 NUBGCENVSJAAMT-SREVYHEPSA-N 336.739 -0.588 50 40 EBGB CN(C)c1ccc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc1 55690 TWYCSUHRKMCSIR-FRKPEAEDSA-N 331.336 -0.914 50 40 EBGB biogenic,in-vitro N#CC(C#N)=C(N)[C@@]1(C#N)[C@@H](c2ccccc2)C12C(=O)NC(=O)NC2=O 78550098 HNVLHDAIRJGOCQ-BDJLRTHQSA-N 346.306 -0.094 50 40 EBGB COc1cc(/C=N/NC(=O)Cn2cncn2)ccc1OCC(N)=O 547494 QRRHLIBCFNAKMM-YAXRCOADSA-N 332.320 -0.699 50 40 EBGB Cc1c(C(=O)NNC(=O)c2ccccc2)nnn1-c1nonc1N 8895384 WDBVXIIBUZGIMP-UHFFFAOYSA-N 328.292 -0.384 50 40 EBGB CC(C)[C@H](NC(N)=O)C(=O)NNC(=O)[C@H]1COc2ccccc2O1 6553522 HDLPEOROEOMNMY-NEPJUHHUSA-N 336.348 -0.333 50 40 EBGB Cc1nc(N2CCN(C(=O)C(=O)NN)CC2)c(C#N)c2c1CCCC2 20650862 QVGHZPNOEGXWCL-UHFFFAOYSA-N 342.403 -0.221 50 40 EBGB COC(=O)CCCNC(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12 9256479 ZKDOJNNFYUISOW-UHFFFAOYSA-N 347.331 -0.180 50 40 EBGB COCCOC(=O)C[C@H]1C(=O)NCCN1C(=O)CBr 35605050 ODVQCAKHDOPJAN-QMMMGPOBSA-N 337.170 -0.712 50 40 EBGB CCN(CC(=O)NNC(=O)[C@H](C)NS(C)(=O)=O)c1ccccc1 69325199 UWTUKNPQQDOERC-NSHDSACASA-N 342.421 -0.402 50 40 EBGB O=C(CI)N[C@H](C(=O)O)N1C(=O)CCC1=O 204955036 TZFYSTPTEBSUEZ-ZETCQYMHSA-N 340.073 -0.903 50 40 EBGB O=C(CCl)NNC(=O)Cc1nnc(NC(=O)CCl)s1 6157443 IZTHGZCLNJWOSH-UHFFFAOYSA-N 326.165 -0.356 50 40 EBGB CN1C(=O)NC(=O)/C(=C\NNC(=O)c2cccc([N+](=O)[O-])c2)C1=O 408532418 MPHRKTZJWMWSGG-RMKNXTFCSA-N 333.260 -0.579 50 40 EBGB CC(=O)N[C@H]1[C@@H](OCCCCCCCl)O[C@@H](CO)[C@@H](O)[C@H]1O 4131536 KEMPWZHOLVVGLI-ZSLBOAEBSA-N 339.816 -0.254 50 40 EBGB CCO/C=C(\C#N)C(=O)N1CCN(S(=O)(=O)c2cc[nH]n2)CC1 585086046 ACUPBXOBIUIRLE-ZHACJKMWSA-N 339.377 -0.313 50 40 EBGB O=C(N[C@H]1CS(=O)(=O)C[C@H]1Cl)OCCOCCOCCO 217418114 OWOMRGISGKCGNC-ZJUUUORDSA-N 345.801 -0.858 50 40 EBGB COC(=O)/C=C1\S/C(=N\NC(=O)c2nc[nH]c2[N+](=O)[O-])NC1=O 4635116 AUWBWYPZAARJGC-RQOWECAXSA-N 340.277 -0.761 50 40 EBGB CC(C)NC(=O)C(=O)NNS(=O)(=O)c1ccc(F)c(F)c1F 7726004 JIEHMUGBNJQEAH-UHFFFAOYSA-N 339.295 -0.062 50 40 EBGB O=C(NNC(=S)NC[C@@H]1CCCO1)c1ccc(-n2cnnn2)cc1 419924 COXBDJNCJWTSHB-LBPRGKRZSA-N 347.404 -0.050 50 40 EBGB COc1cc(/C=N/NC(=O)Cn2[nH]nnc2=N)ccc1OCC#N 408718982 DDSGGWROTJINKE-FRKPEAEDSA-N 330.308 -0.853 50 40 EBGB O=C(NNC(=O)c1csc(N2CCOCC2)n1)c1ccc(=O)[nH]c1 12803729 XZMWRMCBRBPVFV-UHFFFAOYSA-N 349.372 -0.257 50 40 EBGB Cc1nnc(NNC(=O)Cn2ncc3ccccc3c2=O)nc1O 23188557 ZJQJUVFGJYMLHC-UHFFFAOYSA-N 327.304 -0.261 50 40 EBGB N#C/C(=C\NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(N)=O 104301803 KZDNJZDVBCTUOL-VOTSOKGWSA-N 325.375 -0.487 50 40 EBGB O=C(CCl)N[C@@H]([C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 242463752 DIZWVHVMBHUXFT-JZYVYDRUSA-N 343.854 -0.421 50 40 EBGB COC(=O)/C=C1\S/C(=N\NC(=O)c2snnc2C)NC1=O 8712013 HJABGIMMNAVFDQ-HYXAFXHYSA-N 327.347 -0.233 50 40 EBGB C#CCNS(=O)(=O)c1cccc(C(=O)NNC(=O)OCC)c1 21772884 YFKBKPYMIGBFNF-UHFFFAOYSA-N 325.346 -0.011 50 40 EBGB COc1cccc(/C=N/NC(=O)[C@@H](C)Nc2n[nH]c(=O)[nH]c2=O)c1O 1911038 XYDZSKRPQVYJNW-LHGJSEJASA-N 348.319 -0.877 50 40 EBGB O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1 36073972 AUAALRJZLXMLTF-MKMNVTDBSA-N 348.275 -0.845 50 40 EBGB CCNC(=O)NNC(=O)C[C@H]1NC(Cc2ccccc2)=NNC1=O 2193329 USQODGUULZQXMO-LLVKDONJSA-N 332.364 -0.629 50 40 EBGB O=C1N[C@H]([C@@H]2CC[C@@H](Cl)CN2)C(=O)N[C@@H]1[C@@H]1CC[C@H](Cl)CN1 5134643 GVATXFBCMPDLPO-KTWSDMTRSA-N 349.262 -0.312 50 40 EBGB biogenic CCNC(=S)NNC(=O)Cn1c(C)cc(COC)c(C#N)c1=O 9295603 YIMBXFBVEOKYIF-UHFFFAOYSA-N 337.405 -0.310 50 40 EBGB COc1cccc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)c1 19831175 BUGZBHOCLVLZHV-CPNJWEJPSA-N 348.403 -0.016 50 40 EBGB Nc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccc2)cc1 1884469 JXHMSDJKMNDSDC-UHFFFAOYSA-N 349.372 -0.278 50 40 EBGB C/C(N)=C(\C#N)C(=O)COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 103060869 ZVPFPSNTOUUGSX-STWOOMCRSA-N 343.339 -0.338 50 40 EBGB O=C1C[C@]2(C(=O)O1)[C@H]1C(=O)OC(=O)[C@@H]1[C@@H]1c3ccccc3C=NN12 104203456 RFTAQWRCVVHXEW-MEQWQQMJSA-N 326.264 -0.081 50 40 EBGB COc1cccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)c1O 19790031 VEABPVKLBGUCJT-VIZOYTHASA-N 333.304 -0.745 50 40 EBGB COc1ccc(/C=N/NC(=O)c2cc(=O)n(C)c(=O)[nH]2)c(OC)c1 8771312 RCPBUPPIHQMSQO-LZYBPNLTSA-N 332.316 -0.145 50 40 EBGB CN(C)S(=O)(=O)c1c[nH]c(C(=O)NNC(=O)c2ccco2)c1 31491975 XSJUWHIAFWWZRT-UHFFFAOYSA-N 326.334 -0.067 50 40 EBGB NNC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 408591030 HWDSFAITOCZGSN-UHFFFAOYSA-N 349.796 -0.270 50 40 EBGB Cn1c(NNC(=O)/C=C/c2ccc3c(c2)OCO3)cc(=O)n(C)c1=O 2706528 OZXPLSNHIDGLRR-GQCTYLIASA-N 344.327 -0.031 50 40 EBGB Cn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NN)n2Cc1ccccc1 95946476 CIMYTRPRHNIDOO-UHFFFAOYSA-N 342.359 -0.606 50 40 EBGB N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@]12C(=O)N[C@H]1C=CC=C[C@@H]12 4939445 VCPYCCLJAZAXQC-LTHLMHMASA-N 339.307 -0.303 50 40 EBGB CC1=C(C=O)C(C)(C)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1 257606689 WMHJCSAICLADIN-LKUTUIMVSA-N 330.377 -0.493 50 40 EBGB C/C(=N\NC(=O)C(N)=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 8851997 XSHVOWKYKJWJMA-MHWRWJLKSA-N 338.389 -0.203 50 40 EBGB CCn1nc(C(=O)NNC(=O)[C@H](C)NC(C)=O)c2ccccc2c1=O 12985264 BBUSUYPJNKKTPS-VIFPVBQESA-N 345.359 -0.298 50 40 EBGB COC(=O)C(=O)Nc1ccccc1C(=O)NNC(=O)OCCO 255190571 YBMKUGORDLRUFS-UHFFFAOYSA-N 325.277 -0.839 50 40 EBGB Cc1cc(OCC(=O)NN=C2C(=O)NC(=O)NC2=O)ccc1Cl 3034349 SYNJOHAEKUDCMB-UHFFFAOYSA-N 338.707 -0.135 50 40 EBGB O=C(CCl)NCCN1CCN(CCNC(=O)CCl)CC1 19365984 LGNKQGHGYZPWBT-UHFFFAOYSA-N 325.240 -0.686 50 40 EBGB O=C(N/N=C/c1ccco1)[C@@H](O)[C@H](O)C(=O)N/N=C/c1ccco1 3187383 QYPUXKGGQLPMLM-JTKRGHJWSA-N 334.288 -0.805 50 40 EBGB CCOC(=O)C[C@@H](NCCSS(=O)(=O)O)C(=O)OCC 31658725 BPZTXBOFRAAERE-MRVPVSSYSA-N 329.396 -0.003 50 40 EBGB CS(=O)(=O)O[C@H]1CO[C@@H]2[C@@H](I)CO[C@H]12 4777521 UTYFOFZRAKHNAP-VWDOSNQTSA-N 334.131 -0.068 50 40 EBGB NNC(=O)N/N=C1/CNC(=O)C(=O)[C@H]1c1nc2ccccc2s1 104278129 YWYLWUQLRABBMJ-OQTYBLBQSA-N 332.345 -0.392 50 40 EBGB NC(N)=NS(=O)(=O)c1ccc(NC(=O)CCl)c([N+](=O)[O-])c1 15162025 PJMAWINPNNIDKW-UHFFFAOYSA-N 335.729 -0.266 50 40 EBGB Cn1c(=O)c2[nH]c(N3CCN(CCCl)CC3)nc2n(C)c1=O 1672454 MEOODPKWAQBXEQ-UHFFFAOYSA-N 326.788 -0.679 50 40 EBGB O=C(Nc1ncnc2[nH]cnc12)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl 575422530 NGIPUAJKIUASJK-NTSWFWBYSA-N 330.757 -0.121 50 40 EBGB Cc1cccc(C)c1OCC(=O)NNC(=O)[C@H](C)NS(C)(=O)=O 69769816 RDWJNNJHAFSQNG-NSHDSACASA-N 343.405 -0.233 50 40 EBGB CN1C(=O)[C@@]23CC4=CC=C[C@H](O)[C@@H]4N2C(=O)[C@]1(CO)SS3 3872688 FIVPIPIDMRVLAY-FQPOAREZSA-N 326.399 -0.304 50 40 EBGB CCOC(=O)NN(C(=O)OCC)c1c(NC)n(C)c(=O)n(C)c1=O 1566726 RZMDBKCQMHXPMB-UHFFFAOYSA-N 343.340 -0.250 50 40 EBGB O=C(NCCN1C[C@H]2CCCCN2C1=O)c1ccc(B(O)O)cc1 585006456 WKKPQYWTELLUJJ-CQSZACIVSA-N 331.181 -0.614 50 40 EBGB COc1ccc(/C=N/NC(=O)CN2CCS(=O)(=O)CC2)cc1 52518709 VHLNRIMAGMGRGX-XNTDXEJSSA-N 325.390 -0.124 50 40 EBGB CC(C)=NNC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1 19818048 XLLLRGNAEZSVHF-UHFFFAOYSA-N 349.355 -0.810 50 40 EBGB CC/C(CSc1ncnc(OC)c1NC(=O)C(=O)NN)=N\N 13764894 VWJIWHGVLBWQPR-UBKPWBPPSA-N 327.370 -0.770 50 40 EBGB NC(=O)COc1ccc(/C=N/NC(=O)C(=O)NC[C@H]2CCCO2)cc1 4523572 GVQGPZYWZQZUPF-KMDAILJESA-N 348.359 -0.704 50 40 EBGB CS(=O)(=O)O[C@@H]1CO[C@@H]2[C@@H](I)CO[C@@H]21 4777520 UTYFOFZRAKHNAP-BDVNFPICSA-N 334.131 -0.068 50 40 EBGB COc1ccc(C(=O)NNC(=O)Cn2cnc(C#N)n2)cc1OC 14143398 OJOUVMUBIZSFKZ-UHFFFAOYSA-N 330.304 -0.372 50 40 EBGB NNC(=O)c1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1 25747024 RBRTYRVWKICVBH-UHFFFAOYSA-N 342.421 -0.709 50 40 EBGB Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccc(O)c(O)c1 2176756 KVJHFTSWXDTZBO-PJQLUOCWSA-N 344.291 -0.284 50 40 EBGB Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=O)CCl 20281638 NPNTTXBIIUFHFT-UHFFFAOYSA-N 349.796 -0.459 50 40 EBGB in-vitro CCc1ccc(OCC(=O)NNC=C2C(=O)NC(=O)NC2=O)cc1 6651821 LPTYJZFYMZPKTP-UHFFFAOYSA-N 332.316 -0.502 50 40 EBGB COc1ccc(O)c(/C=N/NC(=O)CN2CCS(=O)(=O)CC2)c1 52518714 IFICMIQELDFYSV-OQLLNIDSSA-N 341.389 -0.419 50 40 EBGB CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1 257606690 WMHJCSAICLADIN-OJVJDFQCSA-N 330.377 -0.493 50 40 EBGB CNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCCC2)cc1 8091879 FAPYNHIPIXBUDU-VCHYOVAHSA-N 332.360 -0.116 50 40 EBGB O=C(NNC(=O)[C@H]1COc2ccccc2O1)[C@H]1CC(=O)N(C2CC2)C1 72272987 ZFDSRCPRWBFPMW-IINYFYTJSA-N 345.355 -0.015 50 40 EBGB Cc1nnc(NC(=S)N[C@H]2CS(=O)(=O)C[C@H]2Cl)s1 575421117 GMKPZBVAYRKZMD-RITPCOANSA-N 326.856 0.537 50 40 EBGB NNC(=O)N/N=C1/CNC(=O)C(=O)[C@@H]1c1nc2ccccc2s1 104278122 YWYLWUQLRABBMJ-FLGMGOKFSA-N 332.345 -0.392 50 40 EBGB N[C@@H](Cn1cc(N(CCCl)CCCl)c(=O)[nH]c1=O)C(=O)O 1680479 FQILPHYSGDYYBB-ZETCQYMHSA-N 339.179 -0.768 50 40 EBGB Cn1cccc1C(=O)NNC(=O)C1=CC=CN2CCS(=O)(=O)N=C12 44870254 YCTDVEPOLCQOOX-UHFFFAOYSA-N 349.372 -0.716 50 40 EBGB NNC(=O)N/N=C1\CNC(=O)C(=O)[C@H]1c1nc2ccccc2s1 102949225 YWYLWUQLRABBMJ-LLADZKGESA-N 332.345 -0.392 50 40 EBGB CN1CCN(c2nc3ccccn3c(=O)c2/C=C(\C#N)C(N)=O)CC1 553013 BCZKFWAMMKCYBV-ZRDIBKRKSA-N 338.371 -0.161 50 40 EBGB C/C(CC(C)C)=N/NC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21 5384056 FDBPEYVGEGTJEY-YVLHZVERSA-N 334.380 -0.028 50 40 EBGB O=C1NC(=O)C(=NNC(=O)c2cc3ccccc3cc2O)C(=O)N1 6476853 WLOGBBMWTQTGRC-UHFFFAOYSA-N 326.268 -0.003 50 40 EBGB N#C/C(=C\c1c(N2CCOCC2)nc2ccccn2c1=O)C(N)=O 27061874 RFOUKABENJDIBY-PKNBQFBNSA-N 325.328 -0.077 50 40 EBGB N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@]12C(=O)N[C@@H]1C=CC=C[C@H]12 245130883 VCPYCCLJAZAXQC-CINOJJQCSA-N 339.307 -0.303 50 40 EBGB Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)[C@H](C)NC(=O)OC(C)(C)C 1897849 BAZCSPSZFGMVHW-VLYAYIKJSA-N 339.352 -0.265 50 40 EBGB CC(C)Nc1nc(S[C@@H](C)C(=O)NN)nc(N2CCOCC2)n1 16850273 IAEJKTXGVLVEKV-VIFPVBQESA-N 341.441 -0.001 50 40 EBGB C/C(CC(=O)N[C@@H](C)c1ccccc1)=N\NC(=O)C(=O)NCCO 5275309 GGNLNNVBDIEWHL-MKFNJMOCSA-N 334.376 -0.146 50 40 EBGB O=C(CN1C(=O)COc2ccccc21)NNC(=O)c1ccc[nH]c1=O 7139416 CSUVWAOQJNFMHH-UHFFFAOYSA-N 342.311 -0.439 50 40 EBGB O=C(NCCN1CCOCC1)C(=O)N/N=C/c1cccc([N+](=O)[O-])c1 59483812 FSFUIZKMGSEMEJ-GZTJUZNOSA-N 349.347 -0.507 50 40 EBGB CC(C)[C@@H](NC(N)=O)C(=O)NNC(=O)[C@@H]1COc2ccccc2O1 6553521 HDLPEOROEOMNMY-NWDGAFQWSA-N 336.348 -0.333 50 40 EBGB CNC(=O)c1ncn2c(=O)c(C(=O)N/N=C/c3ccccc3)n[nH]c12 1414429 DXKNMCVRYKVSAK-CNHKJKLMSA-N 339.315 -0.459 50 40 EBGB CCn1nc(C(=O)NNC(=O)[C@@H](C)NC(C)=O)c2ccccc2c1=O 12985262 BBUSUYPJNKKTPS-SECBINFHSA-N 345.359 -0.298 50 40 EBGB NNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(C(N)=O)CC1 489283 GHBXTHGLGWGMQU-ZDUSSCGKSA-N 333.392 -0.506 50 40 EBGB biogenic COc1cc([N+](=O)[O-])cc(/C=N\NC(=O)Cn2nnnc2N)c1O 38200607 ANYVGPDUUMOJLU-PQMHYQBVSA-N 336.268 -0.972 50 40 EBGB Cc1nn(C)c(F)c1/C=N/NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 252508769 XSZUKQVWSZMIRK-MIJYTDESSA-N 345.400 -0.011 50 40 EBGB O=C(CCl)NC([C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 217386115 DIZWVHVMBHUXFT-SLHIUPAKSA-N 343.854 -0.421 50 40 EBGB NNC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 2451335 JVUKYHZOCTWVMC-UHFFFAOYSA-N 340.405 -0.419 50 40 EBGB CCn1c(CCn2cc([N+](=O)[O-])cn2)nnc1SCC(=O)NN 2568947 TVSGHOYDZGCANS-UHFFFAOYSA-N 340.369 -0.273 50 40 EBGB O=C(CNS(=O)(=O)c1ccccc1)NNC(=O)C(Cl)Cl 3155596 SKEZCFORKUQAIY-UHFFFAOYSA-N 340.188 -0.084 50 40 EBGB N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@]12C(=O)N[C@H]1C=CC=C[C@H]12 4939442 VCPYCCLJAZAXQC-MIHTYCSTSA-N 339.307 -0.303 50 40 EBGB O=C1C[C@]2(C(=O)O1)[C@H]1C(=O)OC(=O)[C@@H]1[C@H]1c3ccccc3C=NN12 104203463 RFTAQWRCVVHXEW-XSUJLISDSA-N 326.264 -0.081 50 40 EBGB Cc1nnc(NC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)s1 575421107 GMKPZBVAYRKZMD-NTSWFWBYSA-N 326.856 0.537 50 40 EBGB CCOc1ccc(/C=N/NC(=O)CNS(=O)(=O)N(C)C)cc1 3099797 AIPHYBLTDVWEOZ-NTEUORMPSA-N 328.394 -0.069 50 40 EBGB COc1ccc(C(=O)NNc2cc(=O)n(C)c(=O)n2C)cc1OC 2706499 YJZZHLIYTRAMLE-UHFFFAOYSA-N 334.332 -0.142 50 40 EBGB C/C(N)=C(/C#N)C(=O)COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 103060871 ZVPFPSNTOUUGSX-NKTMWNGBSA-N 343.339 -0.338 50 40 EBGB Cc1nnc(NC(=S)N[C@@H]2CS(=O)(=O)C[C@H]2Cl)s1 575421116 GMKPZBVAYRKZMD-PHDIDXHHSA-N 326.856 0.537 50 40 EBGB CCOc1ccc(/C=N\NC(=O)CNS(=O)(=O)N(C)C)cc1 30731486 AIPHYBLTDVWEOZ-ZROIWOOFSA-N 328.394 -0.069 50 40 EBGB Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccccc2)n(C)c1=O 552145 SSPNFFBTMSHFAX-QGMBQPNBSA-N 340.343 -0.416 50 40 EBGB CN(CCO)CCOC(=S)N[C@H]1CS(=O)(=O)C[C@H]1Cl 242688376 VOUCILCSXLMGBX-BDAKNGLRSA-N 330.859 -0.794 50 40 EBGB NC(=O)N/N=C\C(=O)c1ccc(C(=O)/C=N/NC(N)=O)c([N+](=O)[O-])c1 100369010 FPPKZVCAHMUFRG-PEKKIUAKSA-N 349.263 -0.732 50 40 EBGB CN(CCO)CCOC(=S)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl 40168425 VOUCILCSXLMGBX-DTWKUNHWSA-N 330.859 -0.794 50 40 EBGB O=C1N[C@H]([C@H]2CC[C@H](Cl)CN2)C(=O)N[C@@H]1[C@@H]1CC[C@H](Cl)CN1 5134441 GVATXFBCMPDLPO-PYZHKEBXSA-N 349.262 -0.312 50 40 EBGB biogenic NC(=O)N/N=C\C(=O)c1ccc(C(=O)/C=N\NC(N)=O)c([N+](=O)[O-])c1 100369002 FPPKZVCAHMUFRG-MZRALVGYSA-N 349.263 -0.732 50 40 EBGB C/C(=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1)c1c(O)[nH]c(=O)[nH]c1=O 36603486 ZSBQUFVLYPKQIU-REZTVBANSA-N 347.287 -0.240 50 40 EBGB C/C(=N/NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccco1 28650 TZPFKYHWTGQALN-MFOYZWKCSA-N 344.331 -0.433 50 40 EBGB NNC(=O)C(CP(=O)(c1ccccc1)c1ccccc1)C(=O)NN 3141113 JGCLYLQWGIVBLC-UHFFFAOYSA-N 346.327 -0.404 50 40 EBGB NS(=O)(=O)c1ccc(NC(=O)C(=O)N/N=C/c2cccnc2)cc1 3196219 NYOQJQAEBSEUJV-RQZCQDPDSA-N 347.356 -0.182 50 40 EBGB O=C(N[C@H]1CS(=O)(=O)C[C@@H]1Cl)OCCOCCOCCO 217417969 OWOMRGISGKCGNC-UWVGGRQHSA-N 345.801 -0.858 50 40 EBGB C/C(N)=C(/C#N)C(=O)COC(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 32954427 ZVPFPSNTOUUGSX-JHAKQJJMSA-N 343.339 -0.338 50 40 EBGB CC(C)Nc1nc(S[C@H](C)C(=O)NN)nc(N2CCOCC2)n1 16850274 IAEJKTXGVLVEKV-SECBINFHSA-N 341.441 -0.001 50 40 EBGB CN1C(=O)[C@]23CC4=CC=C[C@@H](O)[C@H]4N2C(=O)[C@]1(CO)SS3 100006651 FIVPIPIDMRVLAY-DTVLGXAZSA-N 326.399 -0.304 50 40 EBGB in-vitro CNC(=O)C(=O)N/N=C/c1ccccc1OCC(=O)N1CCCC1 8091890 VWCQSIDECCCWGM-VCHYOVAHSA-N 332.360 -0.116 50 40 EBGB C[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc2c(c1)OCO2 1910990 OILIFMUKBJEAIH-PCCAMLSSSA-N 346.303 -0.862 50 40 EBGB COCCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)CBr 35605047 ODVQCAKHDOPJAN-MRVPVSSYSA-N 337.170 -0.712 50 40 EBGB CCN(CC(=O)NNC(=O)[C@@H](C)NS(C)(=O)=O)c1ccccc1 69325194 UWTUKNPQQDOERC-LLVKDONJSA-N 342.421 -0.402 50 40 EBGB CC(=O)NCC(=O)NN[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O 5561824 CJPCMJVZJRKGGB-NSHDSACASA-N 338.751 -0.271 50 40 EBGB O=C(NNC(=O)[C@@H]1COc2ccccc2O1)[C@H]1CC(=O)N(C2CC2)C1 60749034 ZFDSRCPRWBFPMW-HZMBPMFUSA-N 345.355 -0.015 50 40 EBGB CCOc1ccccc1C(=O)NCCCC(=O)NNC(=O)C(N)=O 9954512 OBEVQAPNSNXXMY-UHFFFAOYSA-N 336.348 -0.772 50 40 EBGB NC(=O)NNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 1752448 CTHPSZWBFMFUBU-UHFFFAOYSA-N 326.378 -0.213 50 40 EBGB