PC-Compounds ::= { { id { id cid 76760432 }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, element { cu, p, p, 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, 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 }, charge { { aid 2, value 1 }, { aid 3, value 1 } } }, bonds { aid1 { 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43 }, aid2 { 6, 8, 9, 48, 7, 10, 11, 49, 32, 42, 33, 43, 7, 44, 45, 46, 47, 12, 16, 13, 17, 14, 18, 15, 19, 20, 50, 21, 51, 22, 52, 23, 53, 24, 54, 25, 55, 26, 56, 27, 57, 28, 58, 29, 59, 30, 60, 31, 61, 28, 62, 29, 63, 30, 64, 31, 65, 66, 67, 68, 69, 33, 34, 35, 36, 38, 37, 39, 37, 70, 71, 40, 72, 41, 73, 42, 74, 43, 75, 76, 77 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, double, double, single, single, single, single, double, single, single, double, single, double, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 0, 10, 0 }, { 39251, 10, -4 }, { 64251, 10, -4 }, { 67074, 10, -4 }, { 49634, 10, -4 }, { 49251, 10, -4 }, { 54251, 10, -4 }, { 39251, 10, -4 }, { 39251, 10, -4 }, { 74251, 10, -4 }, { 64251, 10, -4 }, { 30591, 10, -4 }, { 47911, 10, -4 }, { 79251, 10, -4 }, { 55591, 10, -4 }, { 47911, 10, -4 }, { 30591, 10, -4 }, { 79251, 10, -4 }, { 72911, 10, -4 }, { 30591, 10, -4 }, { 47911, 10, -4 }, { 89251, 10, -4 }, { 55591, 10, -4 }, { 47911, 10, -4 }, { 30591, 10, -4 }, { 89251, 10, -4 }, { 72911, 10, -4 }, { 39251, 10, -4 }, { 39251, 10, -4 }, { 94251, 10, -4 }, { 64251, 10, -4 }, { 67234, 10, -4 }, { 58574, 10, -4 }, { 75894, 10, -4 }, { 58574, 10, -4 }, { 75894, 10, -4 }, { 67234, 10, -4 }, { 84994, 10, -4 }, { 49634, 10, -4 }, { 85075, 10, -4 }, { 40574, 10, -4 }, { 76054, 10, -4 }, { 40574, 10, -4 }, { 55077, 10, -4 }, { 48174, 10, -4 }, { 48425, 10, -4 }, { 55328, 10, -4 }, { 33051, 10, -4 }, { 64251, 10, -4 }, { 25221, 10, -4 }, { 53281, 10, -4 }, { 76151, 10, -4 }, { 50221, 10, -4 }, { 53281, 10, -4 }, { 25221, 10, -4 }, { 76151, 10, -4 }, { 78281, 10, -4 }, { 25221, 10, -4 }, { 53281, 10, -4 }, { 92351, 10, -4 }, { 50221, 10, -4 }, { 53281, 10, -4 }, { 25221, 10, -4 }, { 92351, 10, -4 }, { 78281, 10, -4 }, { 39251, 10, -4 }, { 39251, 10, -4 }, { 100451, 10, -4 }, { 64251, 10, -4 }, { 81264, 10, -4 }, { 67234, 10, -4 }, { 90328, 10, -4 }, { 49706, 10, -4 }, { 90456, 10, -4 }, { 35216, 10, -4 }, { 7603, 10, -3 }, { 35216, 10, -4 } }, y { { 72316, 10, -4 }, { 4486, 10, -3 }, { 362, 10, -2 }, { 138199, 10, -4 }, { 12813, 10, -3 }, { 4486, 10, -3 }, { 362, 10, -2 }, { 3486, 10, -3 }, { 5486, 10, -3 }, { 362, 10, -2 }, { 262, 10, -2 }, { 2986, 10, -3 }, { 5986, 10, -3 }, { 2754, 10, -3 }, { 212, 10, -2 }, { 2986, 10, -3 }, { 5986, 10, -3 }, { 4486, 10, -3 }, { 212, 10, -2 }, { 1986, 10, -3 }, { 6986, 10, -3 }, { 2754, 10, -3 }, { 112, 10, -2 }, { 1986, 10, -3 }, { 6986, 10, -3 }, { 4486, 10, -3 }, { 112, 10, -2 }, { 1486, 10, -3 }, { 7486, 10, -3 }, { 362, 10, -2 }, { 62, 10, -2 }, { 127784, 10, -4 }, { 122784, 10, -4 }, { 122784, 10, -4 }, { 112784, 10, -4 }, { 112784, 10, -4 }, { 107784, 10, -4 }, { 127852, 10, -4 }, { 107437, 10, -4 }, { 138268, 10, -4 }, { 112575, 10, -4 }, { 143476, 10, -4 }, { 122992, 10, -4 }, { 46981, 10, -4 }, { 50966, 10, -4 }, { 3408, 10, -3 }, { 30094, 10, -4 }, { 4486, 10, -3 }, { 424, 10, -2 }, { 3296, 10, -3 }, { 5676, 10, -3 }, { 2217, 10, -3 }, { 243, 10, -2 }, { 3296, 10, -3 }, { 5676, 10, -3 }, { 5023, 10, -3 }, { 243, 10, -2 }, { 1676, 10, -3 }, { 7296, 10, -3 }, { 2217, 10, -3 }, { 81, 10, -2 }, { 1676, 10, -3 }, { 7296, 10, -3 }, { 5023, 10, -3 }, { 81, 10, -2 }, { 866, 10, -3 }, { 8106, 10, -3 }, { 362, 10, -2 }, { 0, 10, 0 }, { 109684, 10, -4 }, { 101584, 10, -4 }, { 12469, 10, -3 }, { 101237, 10, -4 }, { 141347, 10, -4 }, { 109455, 10, -4 }, { 149676, 10, -4 }, { 126112, 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 }, aid1 { 4, 4, 5, 5, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 32, 32, 33, 34, 34, 35, 35, 36, 38, 39, 40, 41 }, aid2 { 32, 42, 33, 43, 12, 16, 13, 17, 14, 18, 15, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 28, 29, 30, 31, 33, 34, 35, 36, 38, 37, 39, 37, 40, 41, 42, 43 } } } } } }, charge 2, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 519, 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 2 }, { 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 0 }, { 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 7 }, { 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 '00000371F07F00030000000400000000000000000000000000003C78 C1830000000000B1FE00001C08000000100C08C91E043CC0F2081020A003346744008280243112 2008D8203874980860E2C09191942008608000C8C8071080C00E40000040000200208000008000 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "copper;2-diphenylphosphaniumylethyl(diphenyl)phosphonium;1 ,10-phenanthroline" }, { 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 "copper;2-diphenylphosphiniumylethyl(diphenyl)phosphonium;1 ,10-phenanthroline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "copper;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;1 ,10-phenanthroline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "copper;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;1 ,10-phenanthroline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "copper;2-diphenylphosphaniumylethyl(diphenyl)phosphanium;1 ,10-phenanthroline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "copper;2-diphenylphosphiniumylethyl(diphenyl)phosphonium;1 ,10-phenanthroline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C26H24P2.C12H8N2.Cu/c1-5-13-23(14-6-1)27(24-15-7- 2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;1-3-9-5-6-10-4-2-8-1 4-12(10)11(9)13-7-1;/h1-20H,21-22H2;1-8H;/p+2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CRGBMJZNNJJQJB-UHFFFAOYSA-P" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "643.149320" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C38H34CuN2P2+2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "644.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)[PH+](CC[PH+](C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C C=C4.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Cu]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)[PH+](CC[PH+](C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C C=C4.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Cu]" }, { 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 { 258, 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 "643.149320" } }, 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 3, tautomers -1 } } }