54750678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 16 16 18 19 19 19 14 15 17 18 37 7 14 15 15 17 33 8 9 20 10 21 22 11 23 24 12 25 26 13 27 28 13 29 30 31 32 16 17 18 19 34 35 36 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 16 14 17 18 19 4 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 5.1906 5.1906 8.1906 8.1906 5.1906 6.6906 4.1906 3.7568 3.7568 2.7818 2.7818 2 2 5.6906 5.6906 6.6906 7.1906 7.1906 6.6906 4.5205 3.7568 4.3612 4.3612 3.7568 2.2971 3.0508 3.0508 2.2971 1.3955 1.731 1.731 1.3955 7.0006 7.2276 6.3806 6.1537 8.5006 1.299 -2.1651 -0.433 1.299 -0.433 -1.299 -0.433 -1.334 0.468 -1.5565 0.6905 -0.933 0.067 0.433 -1.299 0.433 -0.433 1.299 2.1651 -0.958 -1.954 -1.4719 0.6059 1.088 -1.9431 -2.1151 1.2491 1.077 -0.795 -1.4916 0.6256 -0.071 -1.836 2.4751 2.702 1.8551 1.836 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 448 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07338000000000000000000000000000000000000002C0000000600000000000000001E00100800000C2CC18004030003C0020088020150100080000000200000080108004080000A08C0000400000807228001011080000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-cycloheptyl-5-(1-hydroxyethylidene)hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-cycloheptyl-5-(1-hydroxyethylidene)-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>E</I>)-1-cycloheptyl-5-(1-hydroxyethylidene)-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-cycloheptyl-5-(1-hydroxyethylidene)-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-cycloheptyl-5-(1-oxidanylethylidene)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-cycloheptyl-5-(1-hydroxyethylidene)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H18N2O4/c1-8(16)10-11(17)14-13(19)15(12(10)18)9-6-4-2-3-5-7-9/h9,16H,2-7H2,1H3,(H,14,17,19)/b10-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MODFXPWHEAJGBB-CSKARUKUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.12665706 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H18N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C1C(=O)NC(=O)N(C1=O)C2CCCCCC2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C(=C\1/C(=O)NC(=O)N(C1=O)C2CCCCCC2)/O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.12665706 19 0 0 0 1 1 0 0 1 -1