PC-Compounds ::= { { id { id cid 6335338 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 7, 16, 33, 10, 13, 26, 5, 6, 8, 7, 10, 9, 11, 12, 14, 21, 12, 22, 23, 15, 24, 25, 16, 17, 15, 27, 28, 18, 19, 29, 20, 30, 20, 31, 32 }, order { double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 5, ltop 4, lbottom 7, right 10, rtop 23, rbottom 3, parity opposite, type planar } }, 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 }, conformers { { x { { 2, 10, 0 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 5492, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 5492, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 54848, 10, -4 }, { 3732, 10, -3 }, { 4269, 10, -3 }, { 54848, 10, -4 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 69338, 10, -4 }, { 69338, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 5135, 10, -3 } }, y { { 12327, 10, -4 }, { -12673, 10, -4 }, { -2673, 10, -4 }, { 17327, 10, -4 }, { 12327, 10, -4 }, { 27327, 10, -4 }, { 17327, 10, -4 }, { 1198, 10, -3 }, { 32327, 10, -4 }, { 2327, 10, -4 }, { 32673, 10, -4 }, { 27327, 10, -4 }, { -12673, 10, -4 }, { 17118, 10, -4 }, { 27535, 10, -4 }, { -17673, 10, -4 }, { -17673, 10, -4 }, { -27673, 10, -4 }, { -27673, 10, -4 }, { -32673, 10, -4 }, { 578, 10, -3 }, { 38527, 10, -4 }, { -773, 10, -4 }, { 38873, 10, -4 }, { 30427, 10, -4 }, { 427, 10, -4 }, { 13998, 10, -4 }, { 30656, 10, -4 }, { -14573, 10, -4 }, { -30773, 10, -4 }, { -30773, 10, -4 }, { -38873, 10, -4 }, { -15773, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 8, 11, 13, 13, 14, 16, 17, 18, 19 }, aid2 { 6, 8, 11, 14, 15, 16, 17, 15, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 427, 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 80000000000000814000001E00100800000C0CC1980430C682C002008802A45640008200002122 000888810F6CC80A2632D2959384700864D01158D9C798C8808E80000000001010000000000000 202000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1Z)-1-[(2-hydroxyanilino)methylene]naphthalen-2-one" }, { 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 "(1Z)-1-[(2-hydroxyanilino)methylidene]-2-naphthalenone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1Z)-1-[(2-hydroxyanilino)methylidene]naphthalen-2- one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1Z)-1-[(2-hydroxyanilino)methylidene]naphthalen-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1Z)-1-[[(2-hydroxyphenyl)amino]methylidene]naphthalen-2-o ne" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1Z)-1-[(2-hydroxyanilino)methylene]naphthalen-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H13NO2/c19-16-10-9-12-5-1-2-6-13(12)14(16)11-1 8-15-7-3-4-8-17(15)20/h1-11,18,20H/b14-11-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NADCEWZYITXLKJ-KAMYIIQDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 33, 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 "263.094628657" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H13NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "263.29" }, { 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(=O)C2=CNC3=CC=CC=C3O" }, { 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\2C(=C1)C=CC(=O)/C2=C\NC3=CC=CC=C3O" }, { 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 { 493, 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 "263.094628657" } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }