PC-Compounds ::= { { id { id cid 70637889 }, 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 }, element { o, o, n, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 20, 32, 20, 33, 34, 35, 5, 6, 8, 7, 10, 9, 14, 11, 13, 12, 21, 17, 20, 15, 22, 12, 23, 24, 16, 25, 18, 26, 16, 27, 28, 19, 29, 19, 30, 31 }, order { single, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, double, single, single, single, double, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 5369, 10, -4 }, { 1403, 10, -3 }, { 31684, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 4895, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4895, 10, -3 }, { 4001, 10, -3 }, { 5801, 10, -3 }, { 5801, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 1732, 10, -3 }, { 48878, 10, -4 }, { 3135, 10, -3 }, { 1732, 10, -3 }, { 48878, 10, -4 }, { 4538, 10, -3 }, { 63368, 10, -4 }, { 63368, 10, -4 }, { 1732, 10, -3 }, { 4538, 10, -3 }, { 3135, 10, -3 }, { 0, 10, 0 }, { 37053, 10, -4 }, { 26315, 10, -4 }, { 31684, 10, -4 } }, y { { 212, 10, -2 }, { 362, 10, -2 }, { 89144, 10, -4 }, { 362, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 212, 10, -2 }, { 35853, 10, -4 }, { 562, 10, -2 }, { 512, 10, -2 }, { 56547, 10, -4 }, { 212, 10, -2 }, { 40992, 10, -4 }, { 51408, 10, -4 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 262, 10, -2 }, { 381, 10, -2 }, { 29654, 10, -4 }, { 624, 10, -2 }, { 543, 10, -2 }, { 62746, 10, -4 }, { 243, 10, -2 }, { 37871, 10, -4 }, { 54529, 10, -4 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 243, 10, -2 }, { 92244, 10, -4 }, { 92244, 10, -4 }, { 82944, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 13, 14, 15, 17, 18 }, aid2 { 5, 8, 7, 10, 9, 14, 11, 13, 12, 17, 15, 12, 16, 18, 16, 19, 19 } } } } } }, 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 { 325, 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 3 }, { 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 2 }, { 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 '00000371C07A30000000000000000000000000000000000000003060 C0000000000000C15400001A00100800000C008098003008C0000200880220D208000200002400 000888010008C808263280151080710024C00108998788C8F08E80000200001000000000040000 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 "ammonia;2-(1-naphthyl)benzoic 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 "ammonia;2-(1-naphthalenyl)benzoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "azane;2-naphthalen-1-ylbenzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "azane;2-naphthalen-1-ylbenzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "azane;2-naphthalen-1-ylbenzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ammonia;2-(1-naphthyl)benzoic 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/C17H12O2.H3N/c18-17(19)16-10-4-3-9-15(16)14-11-5- 7-12-6-1-2-8-13(12)14;/h1-11H,(H,18,19);1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LGTWUVRFUNREOE-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 "265.110278721" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H15NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "265.31" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C=CC=C2C3=CC=CC=C3C(=O)O.N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C=CC=C2C3=CC=CC=C3C(=O)O.N" }, { 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 { 383, 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 "265.110278721" } }, count { heavy-atom 20, 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 2, tautomers -1 } } }