PC-Compounds ::= { { id { id cid 70680279 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 14, 15, 15, 19, 21, 22, 16, 42, 17, 44, 18, 43, 20, 45, 22, 46, 23, 47, 24, 48, 25, 13, 25, 37, 15, 16, 27, 18, 20, 28, 29, 17, 30, 19, 31, 21, 32, 23, 33, 22, 34, 24, 35, 36, 38, 39, 40, 41, 26, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 12, top 15, bottom 16, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 18, bottom 20, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 13, bottom 2, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 17, bottom 13, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 5, top 16, bottom 19, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 14, bottom 21, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 17, bottom 23, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 7, top 14, bottom 22, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 18, bottom 24, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 8, bottom 20, below 36, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 7404, 10, -3 }, { 6538, 10, -3 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 54641, 10, -4 }, { 4269, 10, -3 }, { 827, 10, -2 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 7404, 10, -3 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 45244, 10, -4 }, { 4923, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3403, 10, -3 }, { 9136, 10, -3 }, { 85991, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 74231, 10, -4 }, { 827, 10, -2 }, { 80431, 10, -4 } }, y { { -405, 10, -3 }, { -405, 10, -3 }, { 2595, 10, -3 }, { -3405, 10, -3 }, { -2405, 10, -3 }, { 595, 10, -3 }, { 595, 10, -3 }, { 2595, 10, -3 }, { -905, 10, -3 }, { 3595, 10, -3 }, { -3905, 10, -3 }, { -2405, 10, -3 }, { -1905, 10, -3 }, { 595, 10, -3 }, { -905, 10, -3 }, { -2405, 10, -3 }, { -1905, 10, -3 }, { 1095, 10, -3 }, { -905, 10, -3 }, { 1095, 10, -3 }, { 2095, 10, -3 }, { 2095, 10, -3 }, { -405, 10, -3 }, { 2595, 10, -3 }, { -3405, 10, -3 }, { -3905, 10, -3 }, { -2525, 10, -3 }, { 285, 10, -3 }, { -1215, 10, -3 }, { -2715, 10, -3 }, { -2525, 10, -3 }, { 1405, 10, -3 }, { -285, 10, -3 }, { 1405, 10, -3 }, { 2715, 10, -3 }, { 2715, 10, -3 }, { -2095, 10, -3 }, { 699, 10, -4 }, { 699, 10, -4 }, { 27027, 10, -4 }, { 20124, 10, -4 }, { -3715, 10, -3 }, { 905, 10, -3 }, { -3025, 10, -3 }, { 905, 10, -3 }, { 3215, 10, -3 }, { -595, 10, -3 }, { 3905, 10, -3 }, { -44419, 10, -4 }, { -4215, 10, -3 }, { -33681, 10, -4 } }, style { annotation { wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wavy }, aid1 { 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, aid2 { 12, 1, 1, 4, 5, 6, 23, 7, 24, 8 } } } } } }, 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 { 48, 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 11 }, { 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 8 }, { 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 '00000371E0723C000000000000000000000000000000000000002448 00000000000000000000001E0010080000083CF18007020802C006000800011010000000000000 00000080080000131002008000274000071600970001F0700F0000000000000000000000000000 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-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3S ,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-tetrahyd ropyran-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-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3 S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-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-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-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-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3S ,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-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-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3R,4S,5S)-2-( hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]et hanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-methylol-2-[(3S,4S,5R, 6R)-2,3,5-trihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-tetrahydropyran-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/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7 )26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5 -,6-,7-,8-,9-,10-,11+,12+,13?,14+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IXWNIYCPCRHGAE-DLDFRZNISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -42, 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 "383.14276061" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H25NO11" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)O)CO)O)CO)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H ](OC([C@H]2O)O)CO)O)CO)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 { 198, 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 "383.14276061" } }, count { heavy-atom 26, atom-chiral 10, atom-chiral-def 9, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }