PC-Compounds ::= { { id { id cid 70524895 }, 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 }, element { p, na, o, o, o, o, 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, 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 }, radical { { aid 2, type doublet } } }, bonds { aid1 { 1, 1, 1, 1, 3, 4, 4, 5, 6, 6, 7, 8, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 3, 7, 8, 9, 15, 17, 53, 25, 30, 61, 62, 63, 32, 12, 15, 16, 22, 13, 18, 33, 14, 21, 34, 17, 19, 35, 20, 25, 17, 36, 37, 38, 20, 39, 40, 24, 26, 27, 41, 42, 23, 43, 44, 45, 46, 47, 24, 28, 48, 29, 30, 49, 50, 51, 31, 52, 54, 55, 56, 32, 57, 58, 59, 32, 60 }, order { single, single, single, double, single, single, single, double, single, single, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 15, bottom 16, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 18, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 14, bottom 21, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 19, bottom 17, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 11, bottom 20, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 16, bottom 14, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 14, top 24, bottom 26, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 21, top 24, bottom 28, below 48, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 80622, 10, -4 }, { 44841, 10, -4 }, { 71493, 10, -4 }, { 2795, 10, -3 }, { 51848, 10, -4 }, { 6395, 10, -3 }, { 8975, 10, -3 }, { 84705, 10, -4 }, { 76539, 10, -4 }, { 0, 10, 0 }, { 53931, 10, -4 }, { 53931, 10, -4 }, { 45271, 10, -4 }, { 3661, 10, -3 }, { 63393, 10, -4 }, { 45271, 10, -4 }, { 3661, 10, -3 }, { 63393, 10, -4 }, { 2751, 10, -3 }, { 69229, 10, -4 }, { 45431, 10, -4 }, { 50511, 10, -4 }, { 36451, 10, -4 }, { 2743, 10, -3 }, { 60319, 10, -4 }, { 27587, 10, -4 }, { 18242, 10, -4 }, { 36489, 10, -4 }, { 18076, 10, -4 }, { 67024, 10, -4 }, { 8763, 10, -4 }, { 8679, 10, -4 }, { 5483, 10, -3 }, { 52664, 10, -4 }, { 43972, 10, -4 }, { 49256, 10, -4 }, { 41285, 10, -4 }, { 3661, 10, -3 }, { 60883, 10, -4 }, { 68767, 10, -4 }, { 73838, 10, -4 }, { 73838, 10, -4 }, { 47612, 10, -4 }, { 51523, 10, -4 }, { 56337, 10, -4 }, { 4839, 10, -3 }, { 44684, 10, -4 }, { 31087, 10, -4 }, { 33787, 10, -4 }, { 27635, 10, -4 }, { 21388, 10, -4 }, { 18361, 10, -4 }, { 2795, 10, -3 }, { 30289, 10, -4 }, { 36513, 10, -4 }, { 42689, 10, -4 }, { 181, 10, -2 }, { 70832, 10, -4 }, { 72503, 10, -4 }, { 343, 10, -3 }, { 68106, 10, -4 }, { 94772, 10, -4 }, { 90872, 10, -4 } }, y { { 5172, 10, -3 }, { 10135, 10, -3 }, { 55804, 10, -4 }, { 51892, 10, -4 }, { 6477, 10, -3 }, { 76392, 10, -4 }, { 47637, 10, -4 }, { 60849, 10, -4 }, { 42592, 10, -4 }, { 16369, 10, -4 }, { 46892, 10, -4 }, { 36892, 10, -4 }, { 31892, 10, -4 }, { 36892, 10, -4 }, { 4994, 10, -3 }, { 51892, 10, -4 }, { 46892, 10, -4 }, { 33845, 10, -4 }, { 31824, 10, -4 }, { 41892, 10, -4 }, { 21477, 10, -4 }, { 56289, 10, -4 }, { 162, 10, -2 }, { 21408, 10, -4 }, { 59456, 10, -4 }, { 41824, 10, -4 }, { 37465, 10, -4 }, { 62, 10, -2 }, { 15911, 10, -4 }, { 66876, 10, -4 }, { 32185, 10, -4 }, { 21336, 10, -4 }, { 2844, 10, -3 }, { 27699, 10, -4 }, { 41142, 10, -4 }, { 56642, 10, -4 }, { 56642, 10, -4 }, { 53092, 10, -4 }, { 28176, 10, -4 }, { 30753, 10, -4 }, { 37745, 10, -4 }, { 4604, 10, -3 }, { 15673, 10, -4 }, { 22632, 10, -4 }, { 5841, 10, -3 }, { 62116, 10, -4 }, { 54169, 10, -4 }, { 1309, 10, -3 }, { 41776, 10, -4 }, { 48024, 10, -4 }, { 41872, 10, -4 }, { 43664, 10, -4 }, { 58092, 10, -4 }, { 6176, 10, -4 }, { 0, 10, 0 }, { 6224, 10, -4 }, { 9711, 10, -4 }, { 61983, 10, -4 }, { 69777, 10, -4 }, { 35347, 10, -4 }, { 80992, 10, -4 }, { 51273, 10, -4 }, { 61486, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down }, aid1 { 11, 12, 13, 14, 15, 17, 19, 23 }, aid2 { 22, 33, 34, 35, 3, 4, 26, 28 } } } } } }, 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 { 921, 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 8 }, { 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 4 }, { 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 4 }, { 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 '00000371E0783C220000000000000000000000000001800000003060 80000000000060C00000001A00000820000F54A080020200000003108842A05200820000002000 00080801400048001012000100004000058000080183C8CCF0CF8000000000000000C000060000 30000180000C000000'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/C22H31O8P.Na/c1-12-8-14-15-5-7-22(18(26)11-23,30- 31(27,28)29)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20;/h4,6,9,12,14-15, 17,19,23,25H,5,7-8,10-11H2,1-3H3,(H2,27,28,29);/t12-,14-,15-,17-,19+,20-,21-,2 2-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HPQUTGGQKPMFCC-ZFOBEOMCSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "477.16542422" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H31NaO8P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "477.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)OP(=O) (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 "C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C 1=CC(=O)C=C4)C)O)C)(C(=O)CO)OP(=O)(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 { 141, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "477.16542422" } }, count { heavy-atom 32, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }