PC-Compounds ::= { { id { id cid 70597640 }, 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 }, element { p, na, 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 }, { aid 3, type doublet } } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 7, 8, 9, 10, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32 }, aid2 { 7, 9, 10, 11, 16, 54, 18, 55, 26, 31, 33, 63, 64, 13, 16, 17, 23, 14, 19, 34, 15, 22, 35, 18, 20, 36, 21, 26, 18, 37, 38, 39, 21, 40, 41, 24, 27, 28, 42, 43, 25, 44, 45, 46, 47, 48, 25, 29, 49, 50, 31, 30, 32, 51, 52, 53, 33, 56, 33, 57, 58, 59, 60, 61, 62 }, order { single, single, single, double, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 16, bottom 17, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 19, bottom 14, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 15, bottom 22, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 14, top 20, bottom 18, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 12, bottom 21, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 15, bottom 17, below 39, parity any, type tetrahedral }, tetrahedral { center 20, above 15, top 27, bottom 24, below 28, parity counterclockwise, 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, 64 }, conformers { { x { { 9785, 10, -3 }, { 53456, 10, -4 }, { 53456, 10, -4 }, { 60319, 10, -4 }, { 2795, 10, -3 }, { 70465, 10, -4 }, { 88722, 10, -4 }, { 0, 10, 0 }, { 106979, 10, -4 }, { 101934, 10, -4 }, { 93767, 10, -4 }, { 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 }, { 53931, 10, -4 }, { 2743, 10, -3 }, { 36451, 10, -4 }, { 71493, 10, -4 }, { 18242, 10, -4 }, { 27587, 10, -4 }, { 18076, 10, -4 }, { 8763, 10, -4 }, { 80622, 10, -4 }, { 18435, 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 }, { 60131, 10, -4 }, { 53931, 10, -4 }, { 47731, 10, -4 }, { 32478, 10, -4 }, { 4046, 10, -3 }, { 33787, 10, -4 }, { 27635, 10, -4 }, { 21388, 10, -4 }, { 64476, 10, -4 }, { 2795, 10, -3 }, { 181, 10, -2 }, { 343, 10, -3 }, { 77146, 10, -4 }, { 85074, 10, -4 }, { 24634, 10, -4 }, { 18554, 10, -4 }, { 12236, 10, -4 }, { 112001, 10, -4 }, { 98298, 10, -4 } }, y { { 4379, 10, -3 }, { 78299, 10, -4 }, { 103748, 10, -4 }, { 49745, 10, -4 }, { 42182, 10, -4 }, { 5604, 10, -3 }, { 47874, 10, -4 }, { 6658, 10, -4 }, { 39707, 10, -4 }, { 52919, 10, -4 }, { 34662, 10, -4 }, { 37182, 10, -4 }, { 27182, 10, -4 }, { 22182, 10, -4 }, { 27182, 10, -4 }, { 40229, 10, -4 }, { 42182, 10, -4 }, { 37182, 10, -4 }, { 24134, 10, -4 }, { 22113, 10, -4 }, { 32182, 10, -4 }, { 11767, 10, -4 }, { 47182, 10, -4 }, { 11697, 10, -4 }, { 6489, 10, -4 }, { 46093, 10, -4 }, { 27754, 10, -4 }, { 32113, 10, -4 }, { 62, 10, -2 }, { 22475, 10, -4 }, { 4201, 10, -3 }, { 37752, 10, -4 }, { 11625, 10, -4 }, { 18729, 10, -4 }, { 17988, 10, -4 }, { 31432, 10, -4 }, { 46931, 10, -4 }, { 46931, 10, -4 }, { 43382, 10, -4 }, { 18465, 10, -4 }, { 21042, 10, -4 }, { 28034, 10, -4 }, { 36329, 10, -4 }, { 5963, 10, -4 }, { 12922, 10, -4 }, { 47182, 10, -4 }, { 53382, 10, -4 }, { 47182, 10, -4 }, { 1729, 10, -4 }, { 176, 10, -3 }, { 32065, 10, -4 }, { 38313, 10, -4 }, { 32161, 10, -4 }, { 54345, 10, -4 }, { 48382, 10, -4 }, { 0, 10, 0 }, { 25636, 10, -4 }, { 36876, 10, -4 }, { 37695, 10, -4 }, { 37633, 10, -4 }, { 43951, 10, -4 }, { 37872, 10, -4 }, { 43343, 10, -4 }, { 57941, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wavy, wedge-up }, aid1 { 12, 13, 14, 15, 16, 18, 20 }, aid2 { 23, 34, 35, 36, 4, 5, 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 { 934, 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 '00000371E0783C320000000000000000000000000001800000003060 80000000000060C00000001A00000820000F54A080020200000003108842A05200820000002000 00000801400048001012000100004000058000080103C8CCF0CF8000000000000000C000060000 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.2Na/c1-12-8-14(23)9-13-4-5-15-16-6-7-22 (26,18(25)11-30-31(27,28)29)20(16,2)10-17(24)19(15)21(12,13)3;;/h8-9,15-17,19, 24,26H,4-7,10-11H2,1-3H3,(H2,27,28,29);;/t15-,16-,17?,19+,20-,21-,22-;;/m0../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YRHGFXJXJQILKT-LCHKHAGPSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "500.15519350" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H31Na2O8P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "500.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=O)C=C2C1(C3C(CC2)C4CCC(C4(CC3O)C)(C(=O)COP(=O)(O)O )O)C.[Na].[Na]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=O)C=C2[C@]1([C@@H]3[C@@H](CC2)[C@@H]4CC[C@@]([C@]4 (CC3O)C)(C(=O)COP(=O)(O)O)O)C.[Na].[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 "500.15519350" } }, count { heavy-atom 33, atom-chiral 7, atom-chiral-def 6, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }