11762357 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 -1 2 -1 3 -1 4 -1 5 -1 6 -1 7 -1 8 -1 17 1 18 1 19 1 20 1 21 1 22 1 23 1 24 1 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 25 25 26 26 27 27 28 28 29 30 30 17 18 19 20 21 22 23 24 17 18 19 20 21 22 23 24 29 32 26 28 25 30 27 31 26 31 32 27 29 28 31 29 30 32 31 32 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2.7071 6.539 4.7338 4.0124 2.207 6.039 6.8239 2.7071 2 6.539 3.341 5.405 2.207 6.746 6.1812 2.9659 2.9659 5.673 4.1602 4.5859 3.073 5.7801 5.8391 4.673 4.673 5.073 4.073 3.673 4.073 5.073 3.673 1.266 -2.373 0.8 2.5153 -2.5153 -0.8 2.373 -1.1164 1.973 -1.666 -0.2 2.2698 -2.2698 0.2 1.6659 -1.8825 1.0071 -1.4071 0.3 1.6962 -1.6962 -0.3 1.4071 -0.9428 -0.7 0.3 0.7 0.7 0.3 -0.3 -0.3 -0.7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 872 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003710073FE0000000000000000000000000060C000000000000000000000000000000000000C00040000000C8801000000000010400001000000030000000000000020000000000000400200C0000000000000000000011080800E80000000000000009001008008240040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5,6,7,8-octanitrocubane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5,6,7,8-octanitrocubane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5,6,7,8-octanitrocubane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5,6,7,8-octanitrocubane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5,6,7,8-octanitrocubane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,4,5,6,7,8-octanitrocubane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8N8O16/c17-9(18)1-2(10(19)20)5(13(25)26)3(1,11(21)22)7(15(29)30)4(1,12(23)24)6(2,14(27)28)8(5,7)16(31)32 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 URIPDZQYLPQBMG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 463.94322594 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8N8O16 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 464.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C12(C3(C4(C1(C5(C2(C3(C45[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C12(C3(C4(C1(C5(C2(C3(C45[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 367 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 463.94322594 32 0 0 0 0 0 0 0 1 -1