PC-Compounds ::= { { id { id cid 44301393 }, 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 }, element { p, o, o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 5, 5, 6, 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, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 2, 3, 4, 16, 20, 64, 24, 27, 7, 8, 33, 34, 9, 35, 36, 10, 37, 38, 11, 39, 40, 12, 41, 42, 13, 43, 44, 14, 45, 46, 15, 47, 48, 16, 49, 50, 17, 51, 52, 53, 54, 18, 55, 56, 19, 57, 58, 59, 60, 61, 21, 62, 63, 22, 23, 24, 65, 25, 66, 26, 26, 67, 68, 28, 29, 30, 69, 31, 70, 32, 71, 32, 72, 73 }, order { single, single, double, 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, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 80622, 10, -4 }, { 89282, 10, -4 }, { 85622, 10, -4 }, { 75622, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 91822, 10, -4 }, { 92573, 10, -4 }, { 106603, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 }, { 123923, 10, -4 }, { 109893, 10, -4 }, { 137953, 10, -4 }, { 123923, 10, -4 }, { 137953, 10, -4 } }, y { { 2, 10, 0 }, { 25, 10, -1 }, { 1134, 10, -3 }, { 2866, 10, -3 }, { 65, 10, -1 }, { -25, 10, -1 }, { -3, 10, 0 }, { -15, 10, -1 }, { -4, 10, 0 }, { -1, 10, 0 }, { -45, 10, -1 }, { 0, 10, 0 }, { -55, 10, -1 }, { 5, 10, -1 }, { -6, 10, 0 }, { 15, 10, -1 }, { -7, 10, 0 }, { -75, 10, -1 }, { -85, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 5, 10, 0 }, { 35, 10, -1 }, { 55, 10, -1 }, { 4, 10, 0 }, { 5, 10, 0 }, { 7, 10, 0 }, { 65, 10, -1 }, { 8, 10, 0 }, { 7, 10, 0 }, { 85, 10, -1 }, { 8, 10, 0 }, { -30826, 10, -4 }, { -23923, 10, -4 }, { -24174, 10, -4 }, { -31077, 10, -4 }, { -9174, 10, -4 }, { -16077, 10, -4 }, { -45826, 10, -4 }, { -38923, 10, -4 }, { -15826, 10, -4 }, { -8923, 10, -4 }, { -39174, 10, -4 }, { -46077, 10, -4 }, { 5826, 10, -4 }, { -1077, 10, -4 }, { -60826, 10, -4 }, { -53923, 10, -4 }, { -826, 10, -4 }, { 6077, 10, -4 }, { -54174, 10, -4 }, { -61077, 10, -4 }, { 20826, 10, -4 }, { 13923, 10, -4 }, { -75826, 10, -4 }, { -68923, 10, -4 }, { -69174, 10, -4 }, { -76077, 10, -4 }, { -85, 10, -1 }, { -912, 10, -2 }, { -85, 10, -1 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 1134, 10, -3 }, { 531, 10, -2 }, { 288, 10, -2 }, { 369, 10, -2 }, { 531, 10, -2 }, { 588, 10, -2 }, { 831, 10, -2 }, { 669, 10, -2 }, { 912, 10, -2 }, { 831, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 21, 22, 23, 24, 25, 27, 27, 28, 29, 30, 31 }, aid2 { 22, 23, 24, 25, 26, 26, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 492, 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 4 }, { 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 1 }, { 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 18 }, { 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 '00000371F07838020000000000000000000000000000000000003060 00000000000000014000001A08000820000C04A898023206800005108042204200800208002020 000888000608880C262284311A823820A4C01108A807C0C0B00E00000100000000000000020000 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 "(3-phenoxyphenyl)methoxy-tetradecyl-phosphinic acid" }, { 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 "(3-phenoxyphenyl)methoxy-tetradecylphosphinic acid" }, { 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 "(3-phenoxyphenyl)methoxy-tetradecylphosphinic acid" }, { 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 "(3-phenoxyphenyl)methoxy-tetradecylphosphinic acid" }, { 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 "(3-phenoxyphenyl)methoxy-tetradecyl-phosphinic acid" }, { 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 "myristyl-(3-phenoxybenzyl)oxy-phosphinic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H41O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-32(28 ,29)30-24-25-18-17-21-27(23-25)31-26-19-14-13-15-20-26/h13-15,17-21,23H,2-12,1 6,22,24H2,1H3,(H,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XJWBRRSTGDFXKA-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 { 86, 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 "460.27424678" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H41O4P" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "460.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCP(=O)(O)OCC1=CC(=CC=C1)OC2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCP(=O)(O)OCC1=CC(=CC=C1)OC2=CC=CC=C2" }, { 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 { 558, 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 "460.27424678" } }, count { heavy-atom 32, 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 } } }