PC-Compounds ::= { { id { id cid 70585623 }, 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 }, element { o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, 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, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 9, 10, 8, 27, 11, 28, 17, 29, 18, 30, 17, 18, 9, 11, 19, 20, 21, 12, 13, 22, 23, 15, 17, 14, 24, 16, 18, 16, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 11, below 19, 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 }, conformers { { x { { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 48059, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 63301, 10, -4 }, { 9136, 10, -3 }, { 9136, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 85991, 10, -4 }, { 85991, 10, -4 } }, y { { 1, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { -25, 10, -1 }, { 25, 10, -1 }, { -25, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { 131, 10, -2 }, { 251, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { -81, 10, -2 }, { 81, 10, -2 }, { -81, 10, -2 }, { 231, 10, -2 }, { 69, 10, -2 }, { 312, 10, -2 }, { -312, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 10, 10, 12, 13, 14, 15 }, aid2 { 2, 12, 13, 15, 14, 16, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 304, 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 7 }, { 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 6 }, { 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 '00000371C07038000000000000000000000000000000000000003000 00000000000000010000001A00000800000C14A09802300E80000600880220D208000208002420 000888010608C80D373684351A827960A5E0110BB987CAC8308E40000100000800008000020000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2,3-dihydroxypropoxy)terephthalic acid" }, { 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 "2-(2,3-dihydroxypropoxy)terephthalic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2,3-dihydroxypropoxy)terephthalic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2,3-dihydroxypropoxy)terephthalic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2,3-bis(oxidanyl)propoxy]terephthalic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-glyceryloxyterephthalic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H12O7/c12-4-7(13)5-18-9-3-6(10(14)15)1-2-8(9)1 1(16)17/h1-3,7,12-13H,4-5H2,(H,14,15)(H,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FIBLBSHZXJLARN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -5, 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 "256.05830272" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H12O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "256.21" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=C(C=C1C(=O)O)OCC(CO)O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=C(C=C1C(=O)O)OCC(CO)O)C(=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 { 124, 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 "256.05830272" } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }