PC-Compounds ::= { { id { id cid 53239963 }, 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, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 14, 15, 33, 12, 14, 27, 5, 7, 9, 6, 21, 22, 8, 23, 24, 8, 11, 13, 10, 14, 12, 17, 16, 25, 18, 15, 26, 16, 28, 19, 29, 20, 30, 20, 31, 32 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 4, ltop 5, lbottom 7, right 9, rtop 10, rbottom 14, 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, 33 }, conformers { { x { { 62619, 10, -4 }, { 85332, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 44053, 10, -4 }, { 49889, 10, -4 }, { 59352, 10, -4 }, { 59352, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 68012, 10, -4 }, { 3732, 10, -3 }, { 68012, 10, -4 }, { 52619, 10, -4 }, { 76672, 10, -4 }, { 76672, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 39444, 10, -4 }, { 39444, 10, -4 }, { 524, 10, -2 }, { 44516, 10, -4 }, { 68012, 10, -4 }, { 68012, 10, -4 }, { 48709, 10, -4 }, { 82041, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 85332, 10, -4 } }, y { { -1393, 10, -3 }, { 2167, 10, -3 }, { -21977, 10, -4 }, { 3623, 10, -4 }, { 1167, 10, -3 }, { 19718, 10, -4 }, { 667, 10, -3 }, { 1667, 10, -3 }, { -5882, 10, -4 }, { -893, 10, -3 }, { 167, 10, -3 }, { -1893, 10, -3 }, { 2167, 10, -3 }, { -1393, 10, -3 }, { 1667, 10, -3 }, { 667, 10, -3 }, { -393, 10, -3 }, { -2393, 10, -3 }, { -893, 10, -3 }, { -1893, 10, -3 }, { 15818, 10, -4 }, { 7523, 10, -4 }, { 25387, 10, -4 }, { 2281, 10, -3 }, { -453, 10, -3 }, { 2787, 10, -3 }, { -2787, 10, -3 }, { 357, 10, -3 }, { 227, 10, -3 }, { -3013, 10, -3 }, { -583, 10, -3 }, { -2203, 10, -3 }, { 2787, 10, -3 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 7, 7, 8, 10, 10, 11, 12, 13, 15, 17, 18, 19 }, aid2 { 9, 8, 11, 13, 12, 17, 16, 18, 15, 16, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, 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 { 456, 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 2 }, { 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 0 }, { 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 '00000371C07A30000000000000000000000000000001E20000003060 00000000000078014000001E00100800000C0C81980030C682C002008802255250008200002122 00088801066CC8082632C2959384700864D411C8D9079CC8B08EA0000100001200004000020000 240000000008000000'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-(5-hydroxyindan-1-ylidene)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-(5-hydroxy-2,3-dihydroinden-1-ylidene)-1H-indol-2-one" }, { 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-(5-hydroxy-2,3-dihydroinden-1-ylidene)-1H-indol-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-(5-hydroxy-2,3-dihydroinden-1-ylidene)-1H-indol-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 "3-(5-oxidanyl-2,3-dihydroinden-1-ylidene)-1H-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-(5-hydroxyindan-1-ylidene)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/C17H13NO2/c19-11-6-8-12-10(9-11)5-7-13(12)16-14-3 -1-2-4-15(14)18-17(16)20/h1-4,6,8-9,19H,5,7H2,(H,18,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VZCJCGYMMSXPBM-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 { 25, 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 "2021.05.07" }, 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 "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(=C2C3=CC=CC=C3NC2=O)C4=C1C=C(C=C4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(=C2C3=CC=CC=C3NC2=O)C4=C1C=C(C=C4)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 { 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 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }