PC-Compounds ::= { { id { id cid 69742962 }, 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 }, element { o, o, n, 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, 6, 6, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 7, 8, 29, 5, 7, 11, 5, 6, 9, 10, 7, 8, 12, 13, 20, 14, 21, 22, 23, 24, 15, 16, 14, 25, 26, 17, 27, 18, 28, 19, 30, 19, 31, 32 }, order { double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 4, lbottom 7, right 8, rtop 2, rbottom 12, parity any, 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 }, conformers { { x { { 62619, 10, -4 }, { 43211, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 59674, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 66353, 10, -4 }, { 62781, 10, -4 }, { 76138, 10, -4 }, { 72566, 10, -4 }, { 79244, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 43996, 10, -4 }, { 51815, 10, -4 }, { 55783, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 64427, 10, -4 }, { 5864, 10, -3 }, { 45137, 10, -4 }, { 80279, 10, -4 }, { 74492, 10, -4 }, { 85311, 10, -4 } }, y { { -6815, 10, -4 }, { 18181, 10, -4 }, { -14862, 10, -4 }, { -1815, 10, -4 }, { -11815, 10, -4 }, { 1233, 10, -4 }, { -6815, 10, -4 }, { 10738, 10, -4 }, { 3185, 10, -4 }, { -16815, 10, -4 }, { -24367, 10, -4 }, { 128, 10, -2 }, { -1815, 10, -4 }, { -11815, 10, -4 }, { 5357, 10, -4 }, { 22305, 10, -4 }, { 7419, 10, -4 }, { 24367, 10, -4 }, { 16924, 10, -4 }, { 9385, 10, -4 }, { -23015, 10, -4 }, { -26293, 10, -4 }, { -3026, 10, -3 }, { -22441, 10, -4 }, { 1285, 10, -4 }, { -14915, 10, -4 }, { -536, 10, -4 }, { 2692, 10, -3 }, { 24074, 10, -4 }, { 2804, 10, -4 }, { 3026, 10, -3 }, { 18203, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 9, 10, 12, 12, 13, 15, 16, 17, 18 }, aid2 { 5, 9, 10, 8, 13, 14, 15, 16, 14, 17, 18, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 396, 10, 0 } }, { 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 2 }, { 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 1 }, { 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 1 }, { 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 '00000371C07A30000000000000000000000000000001600000003060 00000000000058014000001E00000800000C0C81980432C0830002008802255250008200002122 00088801086CC8082632C0959184700864C601C8D9079CC8A08E00000000000200000000000000 040000000000000000'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 "3-[hydroxy(phenyl)methylene]-1-methyl-indolin-2-one" }, { 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 "3-[hydroxy(phenyl)methylidene]-1-methyl-2-indolone" }, { 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 "3-[hydroxy(phenyl)methylidene]-1-methylindol-2-one" }, { 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 "3-[hydroxy(phenyl)methylidene]-1-methylindol-2-one" }, { 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 "1-methyl-3-[oxidanyl(phenyl)methylidene]indol-2-one" }, { 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 "3-[hydroxy(phenyl)methylene]-1-methyl-oxindole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H13NO2/c1-17-13-10-6-5-9-12(13)14(16(17)19)15( 18)11-7-3-2-4-8-11/h2-10,18H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FOPASVGIZAQTIU-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 { 31, 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 "251.094628657" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H13NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "251.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=CC=CC=C2C(=C(C3=CC=CC=C3)O)C1=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=CC=CC=C2C(=C(C3=CC=CC=C3)O)C1=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 { 405, 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 "251.094628657" } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }