PC-Compounds ::= { { id { id cid 71199498 }, 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 }, element { p, o, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17 }, aid2 { 8, 17, 13, 14, 10, 26, 12, 27, 14, 28, 15, 29, 16, 11, 16, 25, 11, 12, 18, 14, 19, 13, 20, 15, 21, 22, 23, 24, 17, 30, 31 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 18, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 10, bottom 14, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 4, top 10, bottom 13, below 20, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 15, below 21, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 5, bottom 11, below 22, 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, 30, 31 }, conformers { { x { { 85991, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 94651, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 48059, 10, -4 }, { 5672, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 19264, 10, -4 }, { 23249, 10, -4 }, { 6001, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 6001, 10, -3 }, { 2, 10, 0 }, { 73346, 10, -4 }, { 81316, 10, -4 } }, y { { -5, 10, -1 }, { 1, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -131, 10, -2 }, { -19, 10, -2 }, { -112, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { -162, 10, -2 }, { -231, 10, -2 }, { -69, 10, -2 }, { 162, 10, -2 }, { 231, 10, -2 }, { -1475, 10, -3 }, { -1475, 10, -3 } }, style { annotation { wavy, wavy, wavy, wavy, wavy }, aid1 { 10, 11, 12, 13, 14 }, aid2 { 3, 9, 4, 15, 5 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 289, 10, 0 } }, { 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 7 }, { 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 5 }, { 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 3 }, { 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 '00000371C07238020000000000000000000000000000000000002400 00000000000000000000001E0810082000083CF98007000802C006000840011010000000000000 00000080080000131002008000074000071600970001F070070000000000000000000000000000 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-phosphoroso-N-[2,4,5-trihydroxy-6-(hydroxymethyl)tetrahy dropyran-3-yl]acetamide" }, { 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-phosphoroso-N-[2,4,5-trihydroxy-6-(hydroxymethyl)-3-oxan yl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-phosphoroso-N-[2,4,5-trihydroxy-6-(hydroxymethyl) oxan-3-yl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-phosphoroso-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3- yl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]-2-phos phoroso-ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-phosphoroso-N-(2,4,5-trihydroxy-6-methylol-tetrahydropyr an-3-yl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C8H14NO7P/c10-1-3-6(12)7(13)5(8(14)16-3)9-4(11)2- 17-15/h3,5-8,10,12-14H,1-2H2,(H,9,11)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YJGOXTHGQQEIIZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "267.05078878" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H14NO7P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "267.17" }, { 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(C(O1)O)NC(=O)CP=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(C(O1)O)NC(=O)CP=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 { 136, 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 "267.05078878" } }, count { heavy-atom 17, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }