61789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 82 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 2 2 -1 3 -1 4 -1 6 -1 7 -1 10 1 11 1 12 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 14 15 15 18 16 17 10 10 11 12 11 12 13 14 15 16 17 17 18 16 18 19 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6.3536 6.3496 5.4719 6.9641 6.9641 2 3.732 2.866 5.4641 6.4641 2.866 4.5981 5.4641 3.732 4.5981 5.4641 4.5981 3.732 3.1951 -1.2635 -0.2477 -1.768 0.116 -1.616 -0.75 2.25 -2.25 2.25 -0.75 -1.25 1.75 -0.75 -0.75 0.75 0.25 -1.25 0.25 0.56 8 8 8 8 8 8 13 13 14 14 15 15 16 17 17 18 16 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 317 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 0000037100633C00000000000000000040000000000000000000300000000000000000010000001E0004000000080C81900030C680104000810024424300820000202200208800056C8A0A272280D0D380300065C05508C807B060040000400008040010000080001008002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 plumbous;2,4,6-trinitrobenzene-1,3-diolate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 lead(2+);2,4,6-trinitrobenzene-1,3-diolate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 lead(2+);2,4,6-trinitrobenzene-1,3-diolate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 lead(2+);2,4,6-trinitrobenzene-1,3-diolate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 lead(2+);2,4,6-trinitrobenzene-1,3-diolate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 plumbous;2,4,6-trinitrobenzene-1,3-diolate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H3N3O8.Pb/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17;/h1,10-11H;/q;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WETZJIOEDGMBMA-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.95302 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6HN3O8Pb Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[O-])[N+](=O)[O-].[Pb+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[O-])[N+](=O)[O-].[Pb+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 184 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.95302 18 0 0 0 0 0 0 0 2 -1