PC-Compounds ::= { { id { id cid 183729 }, 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, 78, 79, 80, 81, 82, 83 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 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, 27, 27, 27 }, aid2 { 2, 3, 4, 5, 6, 28, 29, 7, 30, 31, 8, 32, 33, 9, 34, 35, 10, 36, 37, 11, 38, 39, 12, 40, 41, 13, 42, 43, 14, 44, 45, 16, 46, 47, 17, 48, 49, 18, 50, 51, 15, 52, 53, 19, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 20, 65, 66, 21, 67, 68, 22, 69, 70, 23, 71, 72, 24, 73, 74, 25, 75, 76, 26, 77, 78, 27, 79, 80, 81, 82, 83 }, 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, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, conformers { { x { { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 149904, 10, -4 }, { 158564, 10, -4 }, { 167224, 10, -4 }, { 175885, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 44892, 10, -4 }, { 44892, 10, -4 }, { 6439, 10, -3 }, { 6439, 10, -3 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 5939, 10, -3 }, { 5939, 10, -3 }, { 49892, 10, -4 }, { 49892, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 44892, 10, -4 }, { 44892, 10, -4 }, { 6439, 10, -3 }, { 6439, 10, -3 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 137258, 10, -4 }, { 145229, 10, -4 }, { 153889, 10, -4 }, { 145919, 10, -4 }, { 154579, 10, -4 }, { 162549, 10, -4 }, { 17121, 10, -3 }, { 163239, 10, -4 }, { 172785, 10, -4 }, { 181254, 10, -4 }, { 178985, 10, -4 } }, y { { 0, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 866, 10, -3 }, { -866, 10, -3 }, { 0, 10, 0 }, { -0, 10, 0 }, { 1732, 10, -3 }, { -1732, 10, -3 }, { 5, 10, -1 }, { -5, 10, -1 }, { 25981, 10, -4 }, { -25981, 10, -4 }, { -0, 10, 0 }, { 5, 10, -1 }, { -0, 10, 0 }, { 34641, 10, -4 }, { -34641, 10, -4 }, { -0, 10, 0 }, { 5, 10, -1 }, { -0, 10, 0 }, { 5, 10, -1 }, { -0, 10, 0 }, { 5, 10, -1 }, { -0, 10, 0 }, { 5, 10, -1 }, { -0, 10, 0 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 12646, 10, -4 }, { 4675, 10, -4 }, { -12646, 10, -4 }, { -4675, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 13335, 10, -4 }, { 21306, 10, -4 }, { -13335, 10, -4 }, { -21306, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 29966, 10, -4 }, { 21996, 10, -4 }, { -29966, 10, -4 }, { -21996, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { 5369, 10, -4 }, { 31, 10, -2 }, { -5369, 10, -4 }, { 31541, 10, -4 }, { 4001, 10, -3 }, { 37741, 10, -4 }, { -31541, 10, -4 }, { -4001, 10, -3 }, { -37741, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -5369, 10, -4 }, { -31, 10, -2 }, { 5369, 10, -4 } } } } } }, charge 1, 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 { 252, 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 0 }, { 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 22 }, { 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 '00000371F07800020000000000000000000000000000000000000000 000000000000000000000018080000000008008800000200000000200000000000000000000000 000000000000000000020000000000000000000000010080800000000000000000000000000000 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 "tributyl(tetradecyl)phosphonium" }, { 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 "tributyl(tetradecyl)phosphonium" }, { 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 "tributyl(tetradecyl)phosphanium" }, { 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 "tributyl(tetradecyl)phosphanium" }, { 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 "tributyl(tetradecyl)phosphanium" }, { 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 "tributyl(myristyl)phosphonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-2 7(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YCBRTSYWJMECAH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 104, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "399.41196378" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H56P+" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "399.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC" }, { 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 "399.41196378" } }, count { heavy-atom 27, 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 1, tautomers 1 } } }