PC-Compounds ::= { { id { id cid 70698368 }, 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, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 13, 17, 16, 21, 17, 22, 14, 42, 18, 43, 19, 44, 20, 45, 21, 46, 23, 47, 24, 48, 25, 15, 25, 39, 14, 16, 27, 15, 28, 21, 29, 23, 30, 18, 31, 19, 32, 20, 33, 22, 34, 35, 24, 36, 37, 38, 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 1, top 14, bottom 16, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 13, bottom 15, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 12, top 21, bottom 14, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 13, bottom 23, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 18, bottom 3, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 19, bottom 17, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 20, bottom 18, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 7, top 19, bottom 22, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 8, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 20, bottom 24, below 36, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 7404, 10, -3 }, { 827, 10, -2 }, { 77331, 10, -4 }, { 54641, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 7404, 10, -3 }, { 4269, 10, -3 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 9136, 10, -3 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 45981, 10, -4 }, { 3403, 10, -3 }, { 63301, 10, -4 }, { 4269, 10, -3 }, { 2, 10, 0 }, { 97751, 10, -4 }, { 100021, 10, -4 }, { 91551, 10, -4 } }, y { { -595, 10, -3 }, { 1905, 10, -3 }, { -595, 10, -3 }, { 405, 10, -3 }, { -2595, 10, -3 }, { -3595, 10, -3 }, { -2595, 10, -3 }, { 3405, 10, -3 }, { 905, 10, -3 }, { -1095, 10, -3 }, { 3905, 10, -3 }, { 2405, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { 1905, 10, -3 }, { 905, 10, -3 }, { -1095, 10, -3 }, { -2095, 10, -3 }, { -2595, 10, -3 }, { -2095, 10, -3 }, { 2405, 10, -3 }, { -1095, 10, -3 }, { 405, 10, -3 }, { -595, 10, -3 }, { 3405, 10, -3 }, { 3905, 10, -3 }, { 95, 10, -3 }, { 1215, 10, -3 }, { 2525, 10, -3 }, { 1215, 10, -3 }, { -475, 10, -3 }, { -2715, 10, -3 }, { -2905, 10, -3 }, { -2715, 10, -3 }, { 2715, 10, -3 }, { -475, 10, -3 }, { -699, 10, -4 }, { -699, 10, -4 }, { 2095, 10, -3 }, { -1201, 10, -4 }, { -1201, 10, -4 }, { -215, 10, -3 }, { -3215, 10, -3 }, { -3905, 10, -3 }, { -3215, 10, -3 }, { 3715, 10, -3 }, { 1525, 10, -3 }, { -785, 10, -3 }, { 33681, 10, -4 }, { 4215, 10, -3 }, { 44419, 10, -4 } }, style { annotation { wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up }, aid1 { 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, aid2 { 1, 4, 12, 23, 1, 5, 6, 7, 8, 24 } } } } } }, 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-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S ,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetra hydropyran-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-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[[(2 S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3-oxanyl]aceta mide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-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-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S ,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetami de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)- 6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,4-bis(oxidanyl)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-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-methylol-5-[(2S,3S,4S, 5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-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)15-7-9(20)12(6(3-17)24-13(7)23 )26-14-11(22)10(21)8(19)5(2-16)25-14/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 "KFEUJDWYNGMDBV-JVHZDDNZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -47, 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(OC1O)CO)OC2C(C(C(C(O2)CO)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 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]( [C@H]([C@@H]([C@H](O2)CO)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 { 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 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }