PC-Compounds ::= { { id { id cid 71471200 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { o, 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, 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, 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, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 14, 16, 16, 22, 19, 23, 17, 48, 21, 28, 18, 49, 23, 27, 20, 50, 24, 53, 25, 54, 26, 28, 15, 26, 45, 17, 19, 33, 16, 18, 34, 35, 21, 36, 20, 37, 24, 38, 22, 39, 23, 40, 25, 41, 42, 43, 44, 46, 47, 30, 29, 51, 52, 31, 32, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 17, bottom 19, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 13, top 16, bottom 18, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 15, bottom 2, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 14, bottom 21, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 20, bottom 15, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 14, bottom 24, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 8, top 18, bottom 22, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 5, top 23, bottom 17, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 20, bottom 25, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 21, bottom 7, below 42, parity counterclockwise, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 6001, 10, -3 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 103312, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 3403, 10, -3 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 71962, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 48059, 10, -4 }, { 85991, 10, -4 }, { 53905, 10, -4 }, { 5789, 10, -3 }, { 48059, 10, -4 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 827, 10, -2 }, { 2, 10, 0 }, { 2, 10, 0 }, { 92531, 10, -4 }, { 88546, 10, -4 }, { 6538, 10, -3 }, { 3403, 10, -3 }, { 105432, 10, -4 }, { 109417, 10, -4 }, { 2783, 10, -3 }, { 3403, 10, -3 }, { 4023, 10, -3 }, { 108872, 10, -4 }, { 117341, 10, -4 }, { 115072, 10, -4 }, { 109512, 10, -4 }, { 103312, 10, -4 }, { 97112, 10, -4 } }, y { { -1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { -2, 10, 0 }, { 5, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { -25, 10, -1 }, { 2, 10, 0 }, { -5, 10, -1 }, { 25, 10, -1 }, { -35, 10, -1 }, { -1, 10, 0 }, { 35, 10, -1 }, { -19, 10, -2 }, { -131, 10, -2 }, { -112, 10, -2 }, { -131, 10, -2 }, { -112, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { -112, 10, -2 }, { 131, 10, -2 }, { 112, 10, -2 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { -231, 10, -2 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { -231, 10, -2 }, { -69, 10, -2 }, { 69, 10, -2 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 231, 10, -2 }, { 312, 10, -2 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { -35, 10, -1 }, { -412, 10, -2 }, { -35, 10, -1 }, { -15369, 10, -4 }, { -131, 10, -2 }, { -4631, 10, -4 }, { 35, 10, -1 }, { 412, 10, -2 }, { 35, 10, -1 } }, style { annotation { wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down }, aid1 { 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, aid2 { 1, 13, 1, 4, 6, 24, 8, 5, 25, 7 } } } } } }, 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 { 621, 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 12 }, { 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 10 }, { 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 '00000371F07A3C000000000000000000000000000000000000002448 00000000000000000000001E0010080000083CF18007020802C006000800019018000000000000 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 "[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihy droxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2- propoxy-tetrahydropyran-3-yl] acetate" }, { 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 "acetic acid [(2S,3R,4S,5S,6R)-5-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxyme thyl)-2-oxanyl]oxy]-4-hydroxy-6-(hydroxymethyl)-2-propoxy-3-oxanyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2S,3R,4S,5S,6R)-5-[(2 S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6- (hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl] acetate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihy droxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan -3-yl] acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydro xymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-propox y-oxan-3-yl] ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "acetic acid [(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-methylol-te trahydropyran-2-yl]oxy-4-hydroxy-6-methylol-2-propoxy-tetrahydropyran-3-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H33NO12/c1-4-5-28-19-17(29-9(3)24)15(27)16(11( 7-22)31-19)32-18-12(20-8(2)23)14(26)13(25)10(6-21)30-18/h10-19,21-22,25-27H,4- 7H2,1-3H3,(H,20,23)/t10-,11-,12-,13-,14-,15+,16-,17-,18+,19+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YDWOVKCFJZKLJN-CKHPPYSBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -27, 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 "467.20027549" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H33NO12" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "467.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O)OC(=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]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([ C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)OC(=O)C" }, { 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 { 194, 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 "467.20027549" } }, count { heavy-atom 32, 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 } } }