16211559 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 58 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 1 1 1 1 1 1 1 1 1 4 4 -1 5 -1 8 -1 9 -1 10 -1 11 -1 12 -1 13 -1 14 -1 15 -1 20 1 21 1 22 1 23 1 24 1 25 1 2 2 3 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 26 26 26 27 27 27 20 28 21 29 20 21 20 21 22 22 23 23 24 24 25 25 22 23 24 25 30 31 32 33 34 35 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 2 2 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 33 34 35 5.672 6.2695 6.2695 4.5374 4.5374 5.4035 5.4035 6.172 6.172 5.172 5.172 4.8059 3.0739 8.27 6.538 4.672 6.672 3.9399 7.404 5.4035 5.4035 5.672 5.672 3.9399 7.404 10.807 0.5369 6.8064 6.8064 11.3439 10.27 10.807 1.0739 0 0.5369 2.5981 8.6962 12.1962 8.6962 12.1962 7.1962 10.6962 0 1.732 3.4641 5.1962 2.0981 2.0981 3.0981 3.0981 0.866 4.3301 3.5981 1.5981 8.1962 11.6962 0.866 4.3301 2.5981 2.5981 6.2531 6.2531 8.3862 11.8862 6.5631 6.5631 5.6331 6.5631 6.5631 5.6331 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.5 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371C003FE000000000000000000080000000000000000000000000000000000000000000000001408000000000000000000000040000100000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ammonia;cerium(4+);nitric acid;tetranitrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ammonia;cerium(4+);nitric acid;tetranitrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azane;cerium(4+);nitric acid;tetranitrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azane;cerium(4+);nitric acid;tetranitrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azane;cerium(4+);nitric acid;tetranitrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ammonia;cerium(4+);nitric acid;tetranitrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/Ce.2HNO3.4NO3.2H3N/c;6*2-1(3)4;;/h;2*(H,2,3,4);;;;;2*1H3/q+4;;;4*-1;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WIBGOERAEYJBOT-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 547.90110 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 CeH8N8O18 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 548.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 N.N.[N+](=O)(O)[O-].[N+](=O)(O)[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ce+4] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 N.N.[N+](=O)(O)[O-].[N+](=O)(O)[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ce+4] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 386 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 547.90110 27 0 0 0 0 0 0 0 9 -1