PC-Compounds ::= { { id { id cid 717 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16 }, aid2 { 6, 8, 9, 10, 11, 14, 11, 24, 12, 25, 13, 26, 15, 16, 27, 28, 29, 12, 15, 13, 17, 14, 18, 16, 19, 20, 21, 22, 23 }, order { 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 } }, stereo { tetrahedral { center 11, above 2, top 3, bottom 12, below 15, parity any, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 13, above 5, top 12, bottom 14, below 18, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 16, below 19, parity any, 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 }, conformers { { x { { 63909, 10, -4 }, { 50298, 10, -4 }, { 3633, 10, -3 }, { 24608, 10, -4 }, { 3133, 10, -3 }, { 58031, 10, -4 }, { 63031, 10, -4 }, { 69787, 10, -4 }, { 71999, 10, -4 }, { 55819, 10, -4 }, { 42208, 10, -4 }, { 34118, 10, -4 }, { 37208, 10, -4 }, { 47208, 10, -4 }, { 48086, 10, -4 }, { 53086, 10, -4 }, { 29734, 10, -4 }, { 40023, 10, -4 }, { 53332, 10, -4 }, { 49795, 10, -4 }, { 42514, 10, -4 }, { 47514, 10, -4 }, { 54795, 10, -4 }, { 38852, 10, -4 }, { 2, 10, 0 }, { 33852, 10, -4 }, { 66676, 10, -4 }, { 75953, 10, -4 }, { 77663, 10, -4 } }, y { { 18094, 10, -4 }, { -2919, 10, -4 }, { 11049, 10, -4 }, { 171, 10, -4 }, { -2052, 10, -3 }, { 10004, 10, -4 }, { -19475, 10, -4 }, { 26184, 10, -4 }, { 12216, 10, -4 }, { 23972, 10, -4 }, { 2959, 10, -4 }, { -2919, 10, -4 }, { -1243, 10, -3 }, { -1243, 10, -3 }, { 11049, 10, -4 }, { -2052, 10, -3 }, { -7303, 10, -4 }, { -17954, 10, -4 }, { -1146, 10, -3 }, { 17009, 10, -4 }, { 13767, 10, -4 }, { -23238, 10, -4 }, { -2648, 10, -3 }, { 16713, 10, -4 }, { -3978, 10, -4 }, { -26184, 10, -4 }, { -2449, 10, -3 }, { 25536, 10, -4 }, { 14738, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 11, 12, 13, 14 }, aid2 { 3, 4, 5, 16 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 29, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C0603C020000000000000000000000000001200000000000 00000000000000000000001A00000820000814A080020008000007100040000000800000000000 00000000000000111002000000024000050000070001C060040000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]me thyl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2,3,4-trihydroxy-5-(hydroxymethyl)-2-oxolanyl]methyl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[5-(hydroxymethyl)-2,3,4-tris(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2,3,4-trihydroxy-5-methylol-tetrahydrofuran-2-yl)methyl dihydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)1 3/h3-5,7-10H,1-2H2,(H2,11,12,13)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RHKKZBWRNHGJEZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "260.02971899" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C6H13O9P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "260.14" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 157, 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 "260.02971899" } }, count { heavy-atom 16, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }