PC-Compounds ::= { { id { id cid 4366676 }, atoms { aid { 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 }, element { ir, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 3 }, { aid 2, value 1 }, { aid 3, value 1 }, { aid 4, value 1 }, { aid 23, value -1 }, { aid 24, value -1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 5, 23, 24, 10, 31, 32, 23, 24, 6, 17, 9, 8, 9, 12, 11, 14, 10, 13, 13, 25, 15, 26, 27, 16, 28, 16, 29, 30, 18, 19, 20, 33, 21, 34, 22, 35, 22, 36, 37 }, order { complex, complex, complex, single, single, single, triple, triple, double, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 55958, 10, -4 }, { 25369, 10, -4 }, { 62798, 10, -4 }, { 68814, 10, -4 }, { 4611, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 6029, 10, -3 }, { 3403, 10, -3 }, { 6029, 10, -3 }, { 6935, 10, -3 }, { 6935, 10, -3 }, { 39682, 10, -4 }, { 29835, 10, -4 }, { 43102, 10, -4 }, { 23407, 10, -4 }, { 36674, 10, -4 }, { 26826, 10, -4 }, { 59378, 10, -4 }, { 62386, 10, -4 }, { 4269, 10, -3 }, { 60218, 10, -4 }, { 2866, 10, -3 }, { 60218, 10, -4 }, { 74708, 10, -4 }, { 74708, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 27714, 10, -4 }, { 49208, 10, -4 }, { 17301, 10, -4 }, { 38795, 10, -4 }, { 22841, 10, -4 } }, y { { -9249, 10, -4 }, { 11884, 10, -4 }, { -28043, 10, -4 }, { 6072, 10, -4 }, { -7513, 10, -4 }, { 1884, 10, -4 }, { 16884, 10, -4 }, { 26884, 10, -4 }, { 11884, 10, -4 }, { 16884, 10, -4 }, { 31884, 10, -4 }, { 11538, 10, -4 }, { 26884, 10, -4 }, { 32231, 10, -4 }, { 16676, 10, -4 }, { 27092, 10, -4 }, { -15173, 10, -4 }, { -13438, 10, -4 }, { -2457, 10, -3 }, { -21098, 10, -4 }, { -32231, 10, -4 }, { -30494, 10, -4 }, { -18646, 10, -4 }, { -1589, 10, -4 }, { 38084, 10, -4 }, { 5338, 10, -4 }, { 29984, 10, -4 }, { 3843, 10, -3 }, { 13555, 10, -4 }, { 30213, 10, -4 }, { 14984, 10, -4 }, { 5684, 10, -4 }, { -7611, 10, -4 }, { -25647, 10, -4 }, { -20021, 10, -4 }, { -38057, 10, -4 }, { -35244, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 7, 8, 8, 9, 10, 11, 12, 14, 15, 17, 17, 18, 19, 20, 21 }, aid2 { 8, 9, 12, 11, 14, 10, 13, 13, 15, 16, 16, 18, 19, 20, 21, 22, 22 } } } } } }, charge 4, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 407, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07B30000000000000000008000000000000000000003060 C0000000000000C15400001E00080800000C0C81980030C6C00002008202244240008200002022 00088800076C880A262292919380700064C01108D80790C0B00EA0000140001210004000028000 242000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "carbon monoxide;iridium(3+);(1-phenylazo-2-naphthyl)oxonium" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "carbon monoxide;iridium(3+);(1-phenyldiazenyl-2-naphthalenyl)oxonium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "carbon monoxide;iridium(3+);(1-phenyldiazenylnaphthalen-2-yl)oxidanium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "carbon monoxide;iridium(3+);(1-phenyldiazenylnaphthalen-2-yl)oxidanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "carbon monoxide;iridium(3+);(1-phenyldiazenylnaphthalen-2-yl)oxidanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "carbon monoxide;iridium(3+);(1-phenylazo-2-naphthyl)oxonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H12N2O.2CO.Ir/c19-15-11-10-12-6-4-5-9-14(12)16 (15)18-17-13-7-2-1-3-8-13;2*1-2;/h1-11,19H;;;/q;;;+3/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FIHWOAPFAZTFAF-UHFFFAOYSA-O" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "498.05554" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H13IrN2O3+4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "497.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[C-]#[O+].[C-]#[O+].C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)[ OH2+].[Ir+3]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[C-]#[O+].[C-]#[O+].C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)[ OH2+].[Ir+3]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 277, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "498.05554" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers -1 } } }