PC-Compound ::= { id { id cid 440369 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 20, 20, 20 }, aid2 { 10, 13, 12, 13, 14, 31, 16, 32, 17, 33, 17, 18, 34, 19, 11, 19, 28, 11, 12, 21, 14, 22, 16, 23, 15, 17, 15, 24, 25, 26, 18, 27, 29, 30, 20, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 10, above 1, top 12, bottom 11, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 10, bottom 14, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 10, bottom 16, below 23, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 2, bottom 15, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 15, bottom 11, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 12, bottom 18, below 27, 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 }, conformers { { x { { 53739, 10, -4 }, { 79424, 10, -4 }, { 25369, 10, -4 }, { 76836, 10, -4 }, { 73352, 10, -4 }, { 56622, 10, -4 }, { 96836, 10, -4 }, { 28302, 10, -4 }, { 45244, 10, -4 }, { 58517, 10, -4 }, { 43165, 10, -4 }, { 76836, 10, -4 }, { 61105, 10, -4 }, { 3403, 10, -3 }, { 35075, 10, -4 }, { 81836, 10, -4 }, { 63693, 10, -4 }, { 91836, 10, -4 }, { 37813, 10, -4 }, { 39892, 10, -4 }, { 56317, 10, -4 }, { 38347, 10, -4 }, { 85263, 10, -4 }, { 2883, 10, -3 }, { 34052, 10, -4 }, { 28878, 10, -4 }, { 73336, 10, -4 }, { 51141, 10, -4 }, { 97662, 10, -4 }, { 9076, 10, -3 }, { 2, 10, 0 }, { 79936, 10, -4 }, { 74957, 10, -4 }, { 103036, 10, -4 }, { 33827, 10, -4 }, { 41181, 10, -4 }, { 45956, 10, -4 } }, y { { 2488, 10, -3 }, { 7466, 10, -4 }, { -7969, 10, -4 }, { -19514, 10, -4 }, { 27302, 10, -4 }, { 31785, 10, -4 }, { -19514, 10, -4 }, { -20419, 10, -4 }, { -16818, 10, -4 }, { 5395, 10, -4 }, { -7036, 10, -4 }, { -2193, 10, -4 }, { 15054, 10, -4 }, { -2969, 10, -4 }, { 6976, 10, -4 }, { -10853, 10, -4 }, { 24714, 10, -4 }, { -10853, 10, -4 }, { -23509, 10, -4 }, { -33291, 10, -4 }, { -2815, 10, -4 }, { -10938, 10, -4 }, { -1084, 10, -4 }, { 408, 10, -4 }, { 13091, 10, -4 }, { 6787, 10, -4 }, { -10853, 10, -4 }, { -18734, 10, -4 }, { -8733, 10, -4 }, { -4748, 10, -4 }, { -4869, 10, -4 }, { -24883, 10, -4 }, { 33291, 10, -4 }, { -19514, 10, -4 }, { -3458, 10, -3 }, { -39355, 10, -4 }, { -32002, 10, -4 } }, style { annotation { wedge-down, wedge-down, wavy, wedge-down, wedge-up, wavy }, aid1 { 10, 11, 12, 13, 14, 16 }, aid2 { 21, 9, 23, 17, 3, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 415, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E0723C00000000000000000000000000000120000000240000 000480000000000000001E0010080000083CE18006020802C00600080001901802000000000000 000081480000131012008004274000071600970001FAF9AF900000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(1R,2R,3S,5R)-2-acetamido-7-(1,2-dihydroxyethyl)-3-hydroxy-6 ,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(1R,2R,3S,5R)-2-acetamido-7-(1,2-dihydroxyethyl)-3-hydroxy-6 ,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(1R,2R,3S,5R)-2-acetamido-7-(1,2-dihydroxyethyl)-3-hydroxy-6 ,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(1R,2R,3S,5R)-2-acetamido-7-[1,2-bis(oxidanyl)ethyl]-3-oxida nyl-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(1R,2R,3S,5R)-2-acetamido-7-(1,2-dihydroxyethyl)-3-hydroxy-6 ,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16 )3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6?,7+,8?,9+,11 -/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "NCMJSVDTRDLWJE-GSQQXRCOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { -3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 291095417, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C11H17NO8" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 29125458, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)NC1C(CC2(OC1C(O2)C(CO)O)C(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)N[C@@H]1[C@H](C[C@]2(O[C@H]1C(O2)C(CO)O)C(=O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 146, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 291095417, 10, -6 } } }, count { heavy-atom 20, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }