PC-Compounds ::= { { id { id cid 71191322 }, 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 }, element { o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, h, h, 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, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16 }, aid2 { 12, 13, 10, 25, 11, 26, 13, 27, 14, 28, 15, 9, 15, 24, 16, 31, 32, 10, 13, 17, 11, 18, 12, 19, 14, 20, 21, 22, 23, 16, 29, 30 }, order { 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, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 11, bottom 9, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 12, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 14, below 20, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 4, bottom 9, below 21, 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 }, conformers { { x { { 4269, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 5672, 10, -3 }, { 48059, 10, -4 }, { 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 }, { 9136, 10, -3 }, { 85991, 10, -4 } }, y { { 1, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -19, 10, -2 }, { -131, 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 }, { -81, 10, -2 }, { 12, 10, -2 } }, style { annotation { wavy, wedge-up, wedge-down, wavy, wedge-up }, aid1 { 9, 10, 11, 12, 13 }, aid2 { 7, 2, 3, 14, 4 } } } } } }, 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 { 251, 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 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 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 '00000371E07338000000000000000000000000000000000000002400 00000000000000000000001E0010080000083CF18007000802C006000800011010000000000000 00000080880000135002008000174000071600970001F070070000000000000000000000000000 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-amino-N-[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)te trahydropyran-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-amino-N-[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)-3 -oxanyl]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-amino-N-[(2R,4R,5S)-2,4,5-tr ihydroxy-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-amino-N-[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)ox an-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 "2-azanyl-N-[(2R,4R,5S)-6-(hydroxymethyl)-2,4,5-tris(oxidan yl)oxan-3-yl]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-amino-N-[(2R,4R,5S)-2,4,5-trihydroxy-6-methylol-tetrahyd ropyran-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/C8H16N2O6/c9-1-4(12)10-5-7(14)6(13)3(2-11)16-8(5) 15/h3,5-8,11,13-15H,1-2,9H2,(H,10,12)/t3?,5?,6-,7-,8-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XMUAETPXVCXMDT-ZTIYZWPDSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -26, 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 "236.10083623" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H16N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "236.22" }, { 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)CN)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(C1[C@H]([C@@H](C([C@@H](O1)O)NC(=O)CN)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 { 145, 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 "236.10083623" } }, count { heavy-atom 16, atom-chiral 5, atom-chiral-def 3, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }