PC-Compounds ::= { { id { id cid 6862 }, 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 }, element { 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, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13 }, aid2 { 14, 24, 14, 4, 5, 8, 6, 7, 9, 10, 14, 15, 16, 11, 17, 12, 18, 11, 19, 13, 20, 21, 13, 22, 23 }, order { single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 5492, 10, -3 }, { 3732, 10, -3 }, { 5492, 10, -3 }, { 2866, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 2866, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 23291, 10, -4 }, { 54848, 10, -4 }, { 3732, 10, -3 }, { 54848, 10, -4 }, { 23291, 10, -4 }, { 69338, 10, -4 }, { 69338, 10, -4 }, { 23291, 10, -4 } }, y { { -21123, 10, -4 }, { -6123, 10, -4 }, { 8877, 10, -4 }, { 3877, 10, -4 }, { 18877, 10, -4 }, { -6123, 10, -4 }, { 8877, 10, -4 }, { 353, 10, -3 }, { 23877, 10, -4 }, { 24223, 10, -4 }, { 18877, 10, -4 }, { 8669, 10, -4 }, { 19085, 10, -4 }, { -11123, 10, -4 }, { -11949, 10, -4 }, { -5047, 10, -4 }, { 5777, 10, -4 }, { -267, 10, -3 }, { 30077, 10, -4 }, { 30423, 10, -4 }, { 21977, 10, -4 }, { 5548, 10, -4 }, { 22205, 10, -4 }, { -24223, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 4, 5, 5, 7, 8, 9, 10, 12 }, aid2 { 4, 5, 8, 7, 9, 10, 11, 12, 11, 13, 13 } } } } } }, 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 "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value fval { 212, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value binary '00000371C07030000000000000000000000000000000000000003060 00000000000000C15000001A00000800000C008098003008C0000200880220D208000200002000 0008880100008808203280151080600024C00108880788C8F08E80000200001000000000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "2-(1-naphthyl)acetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "2-(1-naphthalenyl)acetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "2-naphthalen-1-ylacetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "2-naphthalen-1-ylethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2016.09.28" }, value sval "2-(1-naphthyl)acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2016.09.28" }, value sval "InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h 1-7H,8H2,(H,13,14)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2016.09.28" }, value sval "PRPINYUDVPFIRX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2016.09.28" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2016.09.28" }, value fval { 186068, 10, -3 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2016.09.28" }, value sval "C12H10O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2016.09.28" }, value fval { 18621, 10, -2 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2016.09.28" }, value sval "C1=CC=C2C(=C1)C=CC=C2CC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2016.09.28" }, value sval "C1=CC=C2C(=C1)C=CC=C2CC(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.444", software "Cactvs", source "xemistry.com", release "2016.09.28" }, value fval { 373, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2016.09.28" }, value fval { 186068, 10, -3 } } }, count { heavy-atom 14, 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 1, tautomers 7 } } }