PC-Compounds ::= { { id { id cid 70637464 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21 }, aid2 { 12, 32, 12, 18, 33, 18, 22, 34, 22, 8, 9, 12, 23, 10, 11, 14, 15, 13, 18, 17, 24, 16, 25, 19, 26, 20, 27, 17, 22, 28, 21, 29, 21, 30, 31 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 23, 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 }, conformers { { x { { 51454, 10, -4 }, { 38186, 10, -4 }, { 26106, 10, -4 }, { 29114, 10, -4 }, { 59702, 10, -4 }, { 42382, 10, -4 }, { 54462, 10, -4 }, { 51042, 10, -4 }, { 6431, 10, -3 }, { 42382, 10, -4 }, { 59702, 10, -4 }, { 48034, 10, -4 }, { 42382, 10, -4 }, { 6773, 10, -3 }, { 70738, 10, -4 }, { 51042, 10, -4 }, { 59702, 10, -4 }, { 32534, 10, -4 }, { 77579, 10, -4 }, { 80586, 10, -4 }, { 84006, 10, -4 }, { 51042, 10, -4 }, { 56583, 10, -4 }, { 65072, 10, -4 }, { 37012, 10, -4 }, { 63745, 10, -4 }, { 68618, 10, -4 }, { 65072, 10, -4 }, { 79699, 10, -4 }, { 84572, 10, -4 }, { 90112, 10, -4 }, { 47469, 10, -4 }, { 2, 10, 0 }, { 59702, 10, -4 } }, y { { 31452, 10, -4 }, { 20319, 10, -4 }, { -5925, 10, -4 }, { 11132, 10, -4 }, { -30002, 10, -4 }, { -30002, 10, -4 }, { 14395, 10, -4 }, { 4998, 10, -4 }, { 16132, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { 22056, 10, -4 }, { -10002, 10, -4 }, { 25528, 10, -4 }, { 8471, 10, -4 }, { -15002, 10, -4 }, { -10002, 10, -4 }, { 1735, 10, -4 }, { 27265, 10, -4 }, { 10208, 10, -4 }, { 19604, 10, -4 }, { -25002, 10, -4 }, { 20221, 10, -4 }, { 3098, 10, -4 }, { -13102, 10, -4 }, { 30278, 10, -4 }, { 2645, 10, -4 }, { -13102, 10, -4 }, { 33091, 10, -4 }, { 5458, 10, -4 }, { 20681, 10, -4 }, { 36202, 10, -4 }, { -4849, 10, -4 }, { -36202, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 8, 9, 9, 10, 11, 13, 14, 15, 16, 19, 20 }, aid2 { 12, 10, 11, 14, 15, 13, 17, 16, 19, 20, 17, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 44, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000D00809800300880000200880220D208000200002400 000888010008C808263280151080710024C00108998788EEF08EC0000200001000008000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[carboxy(phenyl)methyl]benzene-1,3-dicarboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[carboxy(phenyl)methyl]benzene-1,3-dicarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[carboxy(phenyl)methyl]benzene-1,3-dicarboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[carboxy(phenyl)methyl]benzene-1,3-dicarboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-(2-oxidanyl-2-oxidanylidene-1-phenyl-ethyl)benzene-1,3-d icarboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[carboxy(phenyl)methyl]isophthalic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H12O6/c17-14(18)10-6-7-11(12(8-10)15(19)20)13( 16(21)22)9-4-2-1-3-5-9/h1-8,13H,(H,17,18)(H,19,20)(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DDMKXWCXXYKZKW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 21, 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 "300.06338810" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H12O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "300.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(C2=C(C=C(C=C2)C(=O)O)C(=O)O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(C2=C(C=C(C=C2)C(=O)O)C(=O)O)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 112, 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 "300.06338810" } }, count { heavy-atom 22, 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 } } }