PC-Compounds ::= { { id { id cid 53239973 }, 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, 36 }, element { o, n, n, n, n, 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, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23 }, aid2 { 10, 9, 10, 24, 11, 14, 28, 5, 17, 22, 23, 22, 23, 8, 9, 12, 10, 11, 13, 25, 15, 26, 16, 27, 18, 19, 16, 29, 30, 20, 21, 20, 31, 21, 32, 33, 34, 35, 36 }, order { double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 8, ltop 7, lbottom 10, right 11, rtop 3, rbottom 25, 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, 34, 35, 36 }, conformers { { x { { 62619, 10, -4 }, { 46783, 10, -4 }, { 59674, 10, -4 }, { 72101, 10, -4 }, { 66237, 10, -4 }, { 81634, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62781, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 68994, 10, -4 }, { 56103, 10, -4 }, { 72566, 10, -4 }, { 59209, 10, -4 }, { 75673, 10, -4 }, { 81617, 10, -4 }, { 72129, 10, -4 }, { 48709, 10, -4 }, { 45749, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63815, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 50036, 10, -4 }, { 76707, 10, -4 }, { 55069, 10, -4 }, { 81739, 10, -4 }, { 86626, 10, -4 }, { 70223, 10, -4 } }, y { { -29938, 10, -4 }, { -37985, 10, -4 }, { -10323, 10, -4 }, { 27698, 10, -4 }, { 35798, 10, -4 }, { 40772, 10, -4 }, { -24938, 10, -4 }, { -2189, 10, -3 }, { -34938, 10, -4 }, { -29938, 10, -4 }, { -12385, 10, -4 }, { -19938, 10, -4 }, { -39938, 10, -4 }, { -818, 10, -4 }, { -24938, 10, -4 }, { -34938, 10, -4 }, { 18193, 10, -4 }, { 6625, 10, -4 }, { 1244, 10, -4 }, { 16131, 10, -4 }, { 1075, 10, -3 }, { 30772, 10, -4 }, { 43878, 10, -4 }, { -43878, 10, -4 }, { -777, 10, -3 }, { -13738, 10, -4 }, { -46138, 10, -4 }, { -14938, 10, -4 }, { -21838, 10, -4 }, { -38038, 10, -4 }, { 5347, 10, -4 }, { -337, 10, -3 }, { 20745, 10, -4 }, { 12028, 10, -4 }, { 27119, 10, -4 }, { 49778, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 6, 7, 7, 8, 9, 12, 13, 14, 14, 15, 17, 17, 18, 19 }, aid2 { 5, 22, 23, 22, 23, 9, 12, 11, 13, 15, 16, 18, 19, 16, 20, 21, 20, 21 } } } } } }, 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 { 472, 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 4 }, { 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 3 }, { 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 '00000371C07BA000000000000000000000000000000162C000003060 0000000000005801D000001E00180000000C08C1980435D086C81000AA022557740092042B3182 801DC8810864C8882832C09D91842008689402C8C8E71C88808E00008000000200000001000000 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-[[4-(1,2,4-triazol-1-yl)anilino]methylene]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-[[4-(1,2,4-triazol-1-yl)anilino]methylidene]-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-[[4-(1,2,4-triazol-1-yl)anilino]methylidene]-1H-i ndol-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-[[4-(1,2,4-triazol-1-yl)anilino]methylidene]-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-[[[4-(1,2,4-triazol-1-yl)phenyl]amino]methylidene]-1H-in dol-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-[[4-(1,2,4-triazol-1-yl)anilino]methylene]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/C17H13N5O/c23-17-15(14-3-1-2-4-16(14)21-17)9-19-1 2-5-7-13(8-6-12)22-11-18-10-20-22/h1-11,19H,(H,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KMHXVUCYJPXSIV-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 { 23, 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 "303.11201006" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H13N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "303.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C(=CNC3=CC=C(C=C3)N4C=NC=N4)C(=O)N2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C(=CNC3=CC=C(C=C3)N4C=NC=N4)C(=O)N2" }, { 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 { 718, 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 "303.11201006" } }, count { heavy-atom 23, 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 } } }