PC-Compounds ::= { { id { id cid 15098525 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 11, 12, 8, 14, 10, 27, 12, 30, 13, 33, 15, 9, 15, 26, 9, 10, 19, 12, 20, 11, 21, 13, 22, 23, 24, 25, 16, 28, 29, 17, 18, 31, 32, 34, 35, 36, 37, 38, 39 }, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 10, bottom 9, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 12, bottom 8, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 8, bottom 11, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 4, bottom 9, below 23, 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, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 4269, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 25369, 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 }, { 2, 10, 0 }, { 31909, 10, -4 }, { 27924, 10, -4 }, { 6001, 10, -3 }, { 3615, 10, -3 }, { 40135, 10, -4 }, { 2, 10, 0 }, { 74231, 10, -4 }, { 827, 10, -2 }, { 80431, 10, -4 }, { 22269, 10, -4 }, { 2, 10, 0 }, { 28469, 10, -4 } }, y { { 1845, 10, -3 }, { -1155, 10, -3 }, { -155, 10, -3 }, { 1845, 10, -3 }, { 2845, 10, -3 }, { 1345, 10, -3 }, { -155, 10, -3 }, { -155, 10, -3 }, { 345, 10, -3 }, { 345, 10, -3 }, { 1345, 10, -3 }, { 1345, 10, -3 }, { 1845, 10, -3 }, { -1655, 10, -3 }, { 345, 10, -3 }, { -2655, 10, -3 }, { -155, 10, -3 }, { -3155, 10, -3 }, { -465, 10, -3 }, { 655, 10, -3 }, { -275, 10, -3 }, { 1965, 10, -3 }, { 1965, 10, -3 }, { 19527, 10, -4 }, { 12624, 10, -4 }, { -775, 10, -3 }, { 155, 10, -3 }, { -10724, 10, -4 }, { -17627, 10, -4 }, { 2465, 10, -3 }, { -32376, 10, -4 }, { -25473, 10, -4 }, { 3155, 10, -3 }, { -6919, 10, -4 }, { -465, 10, -3 }, { 3819, 10, -4 }, { -26181, 10, -4 }, { -3465, 10, -3 }, { -36919, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-down, wedge-up, wavy }, aid1 { 8, 9, 10, 11, 12 }, aid2 { 2, 7, 3, 13, 4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 274, 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 6 }, { 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 4 }, { 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 5 }, { 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 '00000371E07238000000000000000000000000000000000000002400 00000000000000000000001E0010080000083CF18007020802C006000800011010000000000000 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 "N-[(3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-propoxy -tetrahydropyran-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 "N-[(3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-propoxy -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 "N-[(3R,4R,5S,6R)-2,5-di hydroxy-6-(hydroxymethyl)-4-propoxyoxan-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 "N-[(3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-propoxy 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-[(3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis(oxidanyl)-4-pro poxy-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 "N-[(3R,4R,5S,6R)-2,5-dihydroxy-6-methylol-4-propoxy-tetrah ydropyran-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/C11H21NO6/c1-3-4-17-10-8(12-6(2)14)11(16)18-7(5-1 3)9(10)15/h7-11,13,15-16H,3-5H2,1-2H3,(H,12,14)/t7-,8-,9-,10-,11?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XOJYLWCQWGEFFX-VZVZTSLSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -12, 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 "263.13688739" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H21NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "263.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCOC1C(C(OC(C1O)CO)O)NC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCO[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)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 { 108, 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 "263.13688739" } }, count { heavy-atom 18, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }