PC-Compounds ::= { { id { id cid 50935025 }, 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 }, element { in, cl, cl, cl, p, p, o, o, n, n, n, n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value 1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 1, 5, 5, 5, 5, 6, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 2, 3, 4, 7, 9, 10, 11, 8, 12, 13, 14, 63, 64, 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 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 866, 10, -3 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 866, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 6501, 10, -3 }, { 6501, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5501, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5501, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4501, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4501, 10, -3 }, { 74231, 10, -4 }, { 827, 10, -2 }, { 80431, 10, -4 }, { 74871, 10, -4 }, { 68671, 10, -4 }, { 62471, 10, -4 }, { 4579, 10, -3 }, { 3732, 10, -3 }, { 3959, 10, -3 }, { 4515, 10, -3 }, { 5135, 10, -3 }, { 5755, 10, -3 }, { 6538, 10, -3 }, { 6311, 10, -3 }, { 54641, 10, -4 }, { 4501, 10, -3 }, { 3881, 10, -3 }, { 4501, 10, -3 }, { 74231, 10, -4 }, { 827, 10, -2 }, { 80431, 10, -4 }, { 74871, 10, -4 }, { 68671, 10, -4 }, { 62471, 10, -4 }, { 4579, 10, -3 }, { 3732, 10, -3 }, { 3959, 10, -3 }, { 4515, 10, -3 }, { 5135, 10, -3 }, { 5755, 10, -3 }, { 6538, 10, -3 }, { 6311, 10, -3 }, { 54641, 10, -4 }, { 4501, 10, -3 }, { 3881, 10, -3 }, { 4501, 10, -3 }, { 6191, 10, -3 }, { 6191, 10, -3 } }, y { { 5639, 10, -3 }, { 6139, 10, -3 }, { 6139, 10, -3 }, { 4639, 10, -3 }, { 212, 10, -2 }, { 8509, 10, -3 }, { 1254, 10, -3 }, { 7643, 10, -3 }, { 262, 10, -2 }, { 162, 10, -2 }, { 2986, 10, -3 }, { 9009, 10, -3 }, { 8009, 10, -3 }, { 9375, 10, -3 }, { 212, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 3852, 10, -3 }, { 2986, 10, -3 }, { 8509, 10, -3 }, { 10009, 10, -3 }, { 8509, 10, -3 }, { 7009, 10, -3 }, { 10241, 10, -3 }, { 9375, 10, -3 }, { 15831, 10, -4 }, { 181, 10, -2 }, { 26569, 10, -4 }, { 362, 10, -2 }, { 424, 10, -2 }, { 362, 10, -2 }, { 26569, 10, -4 }, { 243, 10, -2 }, { 15831, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 3542, 10, -3 }, { 4389, 10, -3 }, { 4162, 10, -3 }, { 3606, 10, -3 }, { 2986, 10, -3 }, { 2366, 10, -3 }, { 7972, 10, -3 }, { 8199, 10, -3 }, { 90459, 10, -4 }, { 10009, 10, -3 }, { 10629, 10, -3 }, { 10009, 10, -3 }, { 90459, 10, -4 }, { 8819, 10, -3 }, { 7972, 10, -3 }, { 7009, 10, -3 }, { 6389, 10, -3 }, { 7009, 10, -3 }, { 9931, 10, -3 }, { 10778, 10, -3 }, { 10551, 10, -3 }, { 9995, 10, -3 }, { 9375, 10, -3 }, { 8755, 10, -3 }, { 717, 10, -3 }, { 7106, 10, -3 } } } } } }, charge 2, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 113, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F073B0030600000000010000000000000000000000000000 000000000000000000000014000088200000000000040200020000000000000000000000000000 000000000800000000000000000000000000000000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "trichloroindigane;tris(dimethylamino)-hydroxy-phosphonium" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "trichloroindigane;tris(dimethylamino)-hydroxyphosphonium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "trichloroindigane;tris(dimethylamino)-hydroxyphosphanium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "trichloroindigane;tris(dimethylamino)-hydroxyphosphanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tris(chloranyl)indigane;tris(dimethylamino)-oxidanyl-phosp hanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "trichloroindigane;tris(dimethylamino)-hydroxy-phosphonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C6H19N3OP.3ClH.In/c2*1-7(2)11(10,8(3)4)9(5)6;;;; /h2*10H,1-6H3;3*1H;/q2*+1;;;;+3/p-3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MJQFSXIEAZEYJK-UHFFFAOYSA-K" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "580.063585" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H38Cl3InN6O2P2+2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "581.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)[P+](N(C)C)(N(C)C)O.CN(C)[P+](N(C)C)(N(C)C)O.Cl[In](C l)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)[P+](N(C)C)(N(C)C)O.CN(C)[P+](N(C)C)(N(C)C)O.Cl[In](C l)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 599, 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 "580.063585" } }, count { heavy-atom 26, 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 3, tautomers -1 } } }