PC-Compounds ::= { { id { id cid 70622861 }, 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 }, element { p, na, o, o, o, 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 }, radical { { aid 2, type doublet } } }, bonds { aid1 { 1, 1, 1, 3, 4, 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, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 3, 4, 5, 20, 44, 45, 7, 8, 21, 22, 9, 23, 24, 10, 25, 26, 11, 27, 28, 12, 29, 30, 13, 31, 32, 14, 33, 34, 15, 35, 36, 16, 17, 37, 38, 39, 18, 40, 19, 41, 20, 42, 20, 43 }, 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, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 74501, 10, -4 }, { 0, 10, 0 }, { 65841, 10, -4 }, { 74501, 10, -4 }, { 83162, 10, -4 }, { 4852, 10, -3 }, { 4852, 10, -3 }, { 57181, 10, -4 }, { 3986, 10, -3 }, { 57181, 10, -4 }, { 3986, 10, -3 }, { 65841, 10, -4 }, { 312, 10, -2 }, { 65841, 10, -4 }, { 312, 10, -2 }, { 57181, 10, -4 }, { 74501, 10, -4 }, { 57181, 10, -4 }, { 74501, 10, -4 }, { 65841, 10, -4 }, { 464, 10, -2 }, { 42415, 10, -4 }, { 50641, 10, -4 }, { 54626, 10, -4 }, { 59301, 10, -4 }, { 63287, 10, -4 }, { 3774, 10, -3 }, { 33754, 10, -4 }, { 5506, 10, -3 }, { 51075, 10, -4 }, { 41981, 10, -4 }, { 45966, 10, -4 }, { 67962, 10, -4 }, { 71947, 10, -4 }, { 2908, 10, -3 }, { 25094, 10, -4 }, { 25, 10, -1 }, { 312, 10, -2 }, { 374, 10, -2 }, { 51811, 10, -4 }, { 79871, 10, -4 }, { 51811, 10, -4 }, { 79871, 10, -4 }, { 79871, 10, -4 }, { 88531, 10, -4 } }, y { { 1112, 10, -2 }, { 5965, 10, -3 }, { 1062, 10, -2 }, { 1212, 10, -2 }, { 1062, 10, -2 }, { 462, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 312, 10, -2 }, { 612, 10, -2 }, { 212, 10, -2 }, { 662, 10, -2 }, { 162, 10, -2 }, { 762, 10, -2 }, { 62, 10, -2 }, { 812, 10, -2 }, { 812, 10, -2 }, { 912, 10, -2 }, { 912, 10, -2 }, { 962, 10, -2 }, { 52026, 10, -4 }, { 45123, 10, -4 }, { 30374, 10, -4 }, { 37277, 10, -4 }, { 45374, 10, -4 }, { 52277, 10, -4 }, { 37026, 10, -4 }, { 30123, 10, -4 }, { 67026, 10, -4 }, { 60123, 10, -4 }, { 15374, 10, -4 }, { 22277, 10, -4 }, { 60374, 10, -4 }, { 67277, 10, -4 }, { 22026, 10, -4 }, { 15123, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 781, 10, -2 }, { 781, 10, -2 }, { 943, 10, -2 }, { 943, 10, -2 }, { 1243, 10, -2 }, { 1093, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 16, 17, 18, 19 }, aid2 { 16, 17, 18, 19, 20, 20 } } } } } }, charge 0, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 204, 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 "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 10 }, { 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 "2021.05.07" }, value binary '00000371E07030220000000000000000000000000000000000003000 00000000000000010000001A00000820000C048098003206800001108002204200000200002020 0008880006088808262280111280300024C01108880780C0E00E20000000000000004000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H25O3P.Na/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11 -14)18-19(16)17;/h10-13,16-17H,2-9H2,1H3;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AJEDMYGYRXWKMU-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "307.14390093" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H25NaO3P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "307.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCC1=CC=C(C=C1)OP(O)O.[Na]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCC1=CC=C(C=C1)OP(O)O.[Na]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 497, 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 "307.14390093" } }, count { heavy-atom 20, 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 2, tautomers -1 } } }