PC-Compounds ::= { { id { id cid 70638364 }, 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 }, element { cl, cl, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16 }, aid2 { 27, 28, 17, 25, 18, 26, 17, 18, 8, 9, 11, 10, 12, 15, 17, 13, 19, 14, 20, 16, 21, 14, 18, 22, 16, 23, 24 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 0, 10, 0 }, { 56929, 10, -4 }, { 87681, 10, -4 }, { 35614, 10, -4 }, { 70362, 10, -4 }, { 44274, 10, -4 }, { 70255, 10, -4 }, { 70255, 10, -4 }, { 79195, 10, -4 }, { 61595, 10, -4 }, { 61595, 10, -4 }, { 79195, 10, -4 }, { 52935, 10, -4 }, { 52935, 10, -4 }, { 88255, 10, -4 }, { 88255, 10, -4 }, { 79079, 10, -4 }, { 44274, 10, -4 }, { 61595, 10, -4 }, { 61595, 10, -4 }, { 79123, 10, -4 }, { 47565, 10, -4 }, { 93613, 10, -4 }, { 93613, 10, -4 }, { 87609, 10, -4 }, { 30245, 10, -4 }, { 1, 10, 0 }, { 66929, 10, -4 } }, y { { 35945, 10, -4 }, { 0, 10, 0 }, { 31506, 10, -4 }, { 61951, 10, -4 }, { 31706, 10, -4 }, { 76951, 10, -4 }, { 51951, 10, -4 }, { 61951, 10, -4 }, { 46605, 10, -4 }, { 66951, 10, -4 }, { 46951, 10, -4 }, { 67298, 10, -4 }, { 61951, 10, -4 }, { 51951, 10, -4 }, { 51743, 10, -4 }, { 6216, 10, -3 }, { 36606, 10, -4 }, { 66951, 10, -4 }, { 73151, 10, -4 }, { 40751, 10, -4 }, { 73498, 10, -4 }, { 48851, 10, -4 }, { 48623, 10, -4 }, { 6528, 10, -3 }, { 25306, 10, -4 }, { 65051, 10, -4 }, { 35945, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 7, 8, 8, 9, 10, 11, 12, 13, 15 }, aid2 { 8, 9, 11, 10, 12, 15, 13, 14, 16, 14, 16 } } } } } }, 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 { 299, 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 4 }, { 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 2 }, { 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 '00000371C07038000600000000000000000000000000000000003060 00000000000000C15000001A00000800000C008098003008C0000200880220D208000200002400 000888010008C808263280151080710024C00108998788C8F08EC0000200001000008000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "naphthalene-1,6-dicarboxylic acid;dihydrochloride" }, { 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 "naphthalene-1,6-dicarboxylic acid;dihydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "naphthalene-1,6-dicarboxylic acid;dihydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "naphthalene-1,6-dicarboxylic acid;dihydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "naphthalene-1,6-dicarboxylic acid;dihydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "naphthalene-1,6-dicarboxylic acid;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C12H8O4.2ClH/c13-11(14)8-4-5-9-7(6-8)2-1-3-10(9)1 2(15)16;;/h1-6H,(H,13,14)(H,15,16);2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JYCOIGZVTNHGIO-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "287.9956142" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H10Cl2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "289.11" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC2=C(C=CC(=C2)C(=O)O)C(=C1)C(=O)O.Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC2=C(C=CC(=C2)C(=O)O)C(=C1)C(=O)O.Cl.Cl" }, { 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 { 746, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "287.9956142" } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }