PC-Compounds ::= { { id { id cid 6896684 }, 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, 37, 38 }, element { o, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 8, 3, 7, 8, 9, 23, 5, 6, 10, 26, 8, 9, 12, 13, 18, 11, 14, 17, 19, 15, 24, 16, 25, 21, 27, 20, 28, 20, 29, 22, 30, 31, 32, 33, 34, 35, 36, 22, 37, 38 }, order { double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 6, rtop 9, rbottom 8, 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, 34, 35, 36, 37, 38 }, conformers { { x { { 291, 10, -2 }, { 41701, 10, -4 }, { 51701, 10, -4 }, { 46701, 10, -4 }, { 38041, 10, -4 }, { 46701, 10, -4 }, { 35823, 10, -4 }, { 38611, 10, -4 }, { 54791, 10, -4 }, { 38041, 10, -4 }, { 2938, 10, -3 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 46701, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 2938, 10, -3 }, { 64302, 10, -4 }, { 2072, 10, -3 }, { 24067, 10, -4 }, { 46701, 10, -4 }, { 38041, 10, -4 }, { 55345, 10, -4 }, { 46056, 10, -4 }, { 23356, 10, -4 }, { 32671, 10, -4 }, { 5207, 10, -3 }, { 36534, 10, -4 }, { 13834, 10, -4 }, { 24011, 10, -4 }, { 65591, 10, -4 }, { 68909, 10, -4 }, { 2382, 10, -3 }, { 15351, 10, -4 }, { 1762, 10, -3 }, { 20423, 10, -4 }, { 5207, 10, -3 }, { 38041, 10, -4 } }, y { { 4936, 10, -4 }, { 17536, 10, -4 }, { 17536, 10, -4 }, { -7852, 10, -4 }, { -12852, 10, -4 }, { 2148, 10, -4 }, { 25626, 10, -4 }, { 8026, 10, -4 }, { 8026, 10, -4 }, { -22852, 10, -4 }, { -27852, 10, -4 }, { 34762, 10, -4 }, { 24581, 10, -4 }, { -27852, 10, -4 }, { 42852, 10, -4 }, { 32671, 10, -4 }, { -37852, 10, -4 }, { 4936, 10, -4 }, { -22852, 10, -4 }, { 41807, 10, -4 }, { -37852, 10, -4 }, { -42852, 10, -4 }, { 22552, 10, -4 }, { 3541, 10, -3 }, { 18917, 10, -4 }, { -9752, 10, -4 }, { -24752, 10, -4 }, { 48516, 10, -4 }, { 32023, 10, -4 }, { -40952, 10, -4 }, { -1129, 10, -4 }, { 9084, 10, -4 }, { -17483, 10, -4 }, { -19752, 10, -4 }, { -28222, 10, -4 }, { 46823, 10, -4 }, { -40952, 10, -4 }, { -49052, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 10, 11, 12, 13, 14, 15, 16, 17, 21 }, aid2 { 12, 13, 11, 14, 17, 15, 16, 21, 20, 20, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 467, 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 '00000371E07BA0000000000000000000000000000001600000003060 00000000000000014000001E00180000000C0881980032C082620000A803257250009204002102 001AA80100649808202AC0D191842008609C00C8C8071080000E00000000000200000000000000 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 "(4Z)-5-methylene-4-(o-tolylhydrazono)-2-phenyl-pyrazolidin -3-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 "(4Z)-5-methylene-4-[(2-methylphenyl)hydrazinylidene]-2-phe nyl-3-pyrazolidinone" }, { 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 "(4Z)-5-methylidene-4-[(2-methylphenyl)hydrazinylide ne]-2-phenylpyrazolidin-3-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 "(4Z)-5-methylidene-4-[(2-methylphenyl)hydrazinylidene]-2-p henylpyrazolidin-3-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 "(4Z)-5-methylidene-4-[(2-methylphenyl)hydrazinylidene]-2-p henyl-pyrazolidin-3-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 "(4Z)-5-methylene-4-(o-tolylhydrazono)-2-phenyl-pyrazolidin -3-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H16N4O/c1-12-8-6-7-11-15(12)18-19-16-13(2)20-2 1(17(16)22)14-9-4-3-5-10-14/h3-11,18,20H,2H2,1H3/b19-16-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DYONKQWUIBFWCF-MNDPQUGUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 44, 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 "292.13241115" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H16N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "292.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1NN=C2C(=C)NN(C2=O)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1N/N=C\2/C(=C)NN(C2=O)C3=CC=CC=C3" }, { 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 { 567, 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 "292.13241115" } }, count { heavy-atom 22, 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 } } }