PC-Compounds ::= { { id { id cid 635956 }, 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 }, element { fe, p, p, 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 }, charge { { aid 1, value 2 }, { aid 4, value -1 }, { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37 }, aid2 { 4, 5, 4, 10, 11, 5, 12, 13, 6, 7, 8, 9, 14, 38, 15, 39, 16, 40, 17, 41, 18, 22, 19, 23, 20, 24, 21, 25, 15, 42, 43, 17, 44, 45, 26, 46, 27, 47, 28, 48, 29, 49, 30, 50, 31, 51, 32, 52, 33, 53, 34, 54, 35, 55, 36, 56, 37, 57, 34, 58, 35, 59, 36, 60, 37, 61, 62, 63, 64, 65 }, order { complex, complex, single, 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, 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 } }, 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 }, conformers { { x { { 57268, 10, -4 }, { 58083, 10, -4 }, { 5, 10, 0 }, { 6396, 10, -3 }, { 5866, 10, -3 }, { 71391, 10, -4 }, { 68027, 10, -4 }, { 65352, 10, -4 }, { 6366, 10, -3 }, { 62149, 10, -4 }, { 48137, 10, -4 }, { 5, 10, 0 }, { 4, 10, 0 }, { 80052, 10, -4 }, { 77972, 10, -4 }, { 74487, 10, -4 }, { 73442, 10, -4 }, { 56272, 10, -4 }, { 42258, 10, -4 }, { 4134, 10, -3 }, { 35, 10, -1 }, { 72095, 10, -4 }, { 4407, 10, -3 }, { 5866, 10, -3 }, { 35, 10, -1 }, { 60339, 10, -4 }, { 32313, 10, -4 }, { 4134, 10, -3 }, { 25, 10, -1 }, { 76162, 10, -4 }, { 34125, 10, -4 }, { 5866, 10, -3 }, { 25, 10, -1 }, { 70284, 10, -4 }, { 28246, 10, -4 }, { 5, 10, 0 }, { 2, 10, 0 }, { 70743, 10, -4 }, { 64927, 10, -4 }, { 64062, 10, -4 }, { 61138, 10, -4 }, { 85716, 10, -4 }, { 82121, 10, -4 }, { 79856, 10, -4 }, { 78049, 10, -4 }, { 50106, 10, -4 }, { 4478, 10, -3 }, { 3597, 10, -3 }, { 381, 10, -2 }, { 75739, 10, -4 }, { 47714, 10, -4 }, { 6403, 10, -3 }, { 381, 10, -2 }, { 56695, 10, -4 }, { 28669, 10, -4 }, { 3597, 10, -3 }, { 219, 10, -2 }, { 82328, 10, -4 }, { 31604, 10, -4 }, { 6403, 10, -3 }, { 219, 10, -2 }, { 72806, 10, -4 }, { 2208, 10, -3 }, { 5, 10, 0 }, { 138, 10, -2 } }, y { { 987, 10, -4 }, { 1651, 10, -3 }, { -13915, 10, -4 }, { 8419, 10, -4 }, { -8915, 10, -4 }, { 1727, 10, -4 }, { 17554, 10, -4 }, { -1484, 10, -4 }, { -17576, 10, -4 }, { 25644, 10, -4 }, { 15464, 10, -4 }, { -23915, 10, -4 }, { -13915, 10, -4 }, { 6727, 10, -4 }, { 16509, 10, -4 }, { -5551, 10, -4 }, { -15496, 10, -4 }, { 33735, 10, -4 }, { 23554, 10, -4 }, { -28915, 10, -4 }, { -22576, 10, -4 }, { 2669, 10, -3 }, { 6328, 10, -4 }, { -28915, 10, -4 }, { -5256, 10, -4 }, { 4287, 10, -3 }, { 22509, 10, -4 }, { -38915, 10, -4 }, { -22576, 10, -4 }, { 35825, 10, -4 }, { 5283, 10, -4 }, { -38915, 10, -4 }, { -5255, 10, -4 }, { 43915, 10, -4 }, { 13373, 10, -4 }, { -43915, 10, -4 }, { -13915, 10, -4 }, { -4439, 10, -4 }, { 22924, 10, -4 }, { 4581, 10, -4 }, { -2324, 10, -3 }, { 4206, 10, -4 }, { 21116, 10, -4 }, { -2451, 10, -4 }, { -19645, 10, -4 }, { 33086, 10, -4 }, { 29218, 10, -4 }, { -25815, 10, -4 }, { -27945, 10, -4 }, { 21674, 10, -4 }, { 1312, 10, -4 }, { -25815, 10, -4 }, { 113, 10, -4 }, { 47886, 10, -4 }, { 27524, 10, -4 }, { -42015, 10, -4 }, { -27945, 10, -4 }, { 36473, 10, -4 }, { -381, 10, -4 }, { -42015, 10, -4 }, { 114, 10, -4 }, { 49579, 10, -4 }, { 12724, 10, -4 }, { -50115, 10, -4 }, { -13915, 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 }, aid1 { 4, 4, 5, 5, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, aid2 { 6, 7, 8, 9, 14, 15, 16, 17, 18, 22, 19, 23, 20, 24, 21, 25, 15, 17, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 34, 35, 36, 37 } } } } } }, 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 { 487, 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 2 }, { 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 6 }, { 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 '00000371E07C00030000002000000000000000000001830000003060 C18000000000000154000018080000000008008010003000800000208000204200000200002000 000888000000880820228011108020002080000888070000000000000000000000000000000000 000000000000000000'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 "ferrous;cyclopenta-2,4-dien-1-yl(diphenyl)phosphane" }, { 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 "1-cyclopenta-2,4-dienyl(diphenyl)phosphine;iron(2+)" }, { 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 "cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+)" }, { 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 "cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+)" }, { 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 "cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+)" }, { 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 "ferrous;cyclopenta-2,4-dien-1-yl(diphenyl)phosphine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/2C17H14P.Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17 )16-11-5-2-6-12-16;/h2*1-14H;/q2*-1;+2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KZPYGQFFRCFCPP-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 "554.101560" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C34H28FeP2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "554.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)P([C-]2C=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P([C- ]2C=CC=C2)C3=CC=CC=C3.[Fe+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)P([C-]2C=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P([C- ]2C=CC=C2)C3=CC=CC=C3.[Fe+2]" }, { 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 { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "554.101560" } }, count { heavy-atom 37, 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 } } }