PC-Compounds ::= { { id { id cid 76673162 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { ir, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 40, 41, 42, 43 }, aid2 { 8, 38, 9, 39, 10, 40, 11, 41, 12, 42, 13, 43, 9, 14, 15, 11, 16, 17, 13, 18, 19, 20, 26, 21, 27, 22, 28, 23, 29, 24, 30, 25, 31, 21, 44, 45, 23, 46, 47, 25, 48, 49, 32, 50, 33, 51, 34, 52, 35, 53, 36, 54, 37, 55, 38, 56, 39, 57, 40, 58, 41, 59, 42, 60, 43, 61, 62, 63, 64, 65, 66, 67 }, order { single, double, single, double, single, double, single, double, single, double, single, double, single, double, double, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 100815, 10, -4 }, { 14418, 10, -4 }, { 31857, 10, -4 }, { 107617, 10, -4 }, { 90178, 10, -4 }, { 107617, 10, -4 }, { 90178, 10, -4 }, { 23358, 10, -4 }, { 32018, 10, -4 }, { 107778, 10, -4 }, { 99117, 10, -4 }, { 107778, 10, -4 }, { 99117, 10, -4 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 116438, 10, -4 }, { 99117, 10, -4 }, { 116438, 10, -4 }, { 99117, 10, -4 }, { 32018, 10, -4 }, { 40678, 10, -4 }, { 116438, 10, -4 }, { 107778, 10, -4 }, { 116438, 10, -4 }, { 107778, 10, -4 }, { 14418, 10, -4 }, { 49778, 10, -4 }, { 125538, 10, -4 }, { 90178, 10, -4 }, { 125538, 10, -4 }, { 90178, 10, -4 }, { 5357, 10, -4 }, { 49858, 10, -4 }, { 125618, 10, -4 }, { 81117, 10, -4 }, { 125618, 10, -4 }, { 81117, 10, -4 }, { 5357, 10, -4 }, { 40838, 10, -4 }, { 116597, 10, -4 }, { 81117, 10, -4 }, { 116597, 10, -4 }, { 81117, 10, -4 }, { 32018, 10, -4 }, { 46047, 10, -4 }, { 121807, 10, -4 }, { 107778, 10, -4 }, { 121807, 10, -4 }, { 107778, 10, -4 }, { 1449, 10, -3 }, { 55111, 10, -4 }, { 130871, 10, -4 }, { 9025, 10, -3 }, { 130871, 10, -4 }, { 9025, 10, -3 }, { 0, 10, 0 }, { 5524, 10, -3 }, { 130999, 10, -4 }, { 7576, 10, -3 }, { 130999, 10, -4 }, { 7576, 10, -3 }, { 0, 10, 0 }, { 40814, 10, -4 }, { 116574, 10, -4 }, { 7576, 10, -3 }, { 116574, 10, -4 }, { 7576, 10, -3 } }, y { { 0, 10, 0 }, { 74198, 10, -4 }, { 84266, 10, -4 }, { 131571, 10, -4 }, { 121502, 10, -4 }, { 62612, 10, -4 }, { 52543, 10, -4 }, { 68851, 10, -4 }, { 73851, 10, -4 }, { 121156, 10, -4 }, { 116156, 10, -4 }, { 52197, 10, -4 }, { 47197, 10, -4 }, { 58851, 10, -4 }, { 68851, 10, -4 }, { 116156, 10, -4 }, { 106156, 10, -4 }, { 47197, 10, -4 }, { 37197, 10, -4 }, { 53851, 10, -4 }, { 58851, 10, -4 }, { 106156, 10, -4 }, { 101156, 10, -4 }, { 37197, 10, -4 }, { 32197, 10, -4 }, { 53504, 10, -4 }, { 7392, 10, -3 }, { 121224, 10, -4 }, { 100809, 10, -4 }, { 52265, 10, -4 }, { 3185, 10, -3 }, { 58643, 10, -4 }, { 84336, 10, -4 }, { 13164, 10, -3 }, { 105948, 10, -4 }, { 62681, 10, -4 }, { 36988, 10, -4 }, { 69059, 10, -4 }, { 89544, 10, -4 }, { 136848, 10, -4 }, { 116364, 10, -4 }, { 67889, 10, -4 }, { 47405, 10, -4 }, { 47651, 10, -4 }, { 55751, 10, -4 }, { 103056, 10, -4 }, { 94956, 10, -4 }, { 34097, 10, -4 }, { 25997, 10, -4 }, { 47305, 10, -4 }, { 70758, 10, -4 }, { 118062, 10, -4 }, { 9461, 10, -3 }, { 49103, 10, -4 }, { 2565, 10, -3 }, { 55522, 10, -4 }, { 87415, 10, -4 }, { 13472, 10, -3 }, { 102827, 10, -4 }, { 6576, 10, -3 }, { 33868, 10, -4 }, { 7218, 10, -3 }, { 95744, 10, -4 }, { 143048, 10, -4 }, { 119485, 10, -4 }, { 74089, 10, -4 }, { 50526, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 24, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, aid2 { 8, 38, 9, 39, 10, 40, 11, 41, 12, 42, 13, 43, 9, 14, 15, 11, 16, 17, 13, 18, 19, 20, 26, 21, 27, 22, 28, 23, 29, 24, 30, 25, 31, 21, 23, 25, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 183, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { 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 "2021.10.14" }, value binary '00000371E07F80000000000000000008000000000000000000003C78 F162C000000000B1FE00001C00000000000C08C11E043CC0F2081000A003346744008280243112 2008D8203874980860E2C09191942008608000C8C8071080C00E40000040000200208000008000 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "iridium;1,10-phenanthroline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "iridium;1,10-phenanthroline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "iridium;1,10-phenanthroline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "iridium;1,10-phenanthroline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "iridium;1,10-phenanthroline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "iridium;1,10-phenanthroline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/3C12H8N2.Ir/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)1 3-7-1;/h3*1-8H;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QXLWIYASPQNWRA-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "733.16917" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C36H24IrN6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "732.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2 )N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Ir]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2 )N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Ir]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 773, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "733.16917" } }, count { heavy-atom 43, 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 } } }