PC-Compounds ::= { { id { id cid 20793639 }, 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, 39, 40, 41 }, element { o, n, n, n, n, c, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 9, 3, 6, 9, 8, 5, 7, 16, 31, 10, 11, 8, 9, 15, 13, 24, 14, 25, 13, 14, 18, 26, 27, 28, 29, 30, 19, 20, 21, 22, 23, 32, 33, 34, 21, 35, 22, 36, 37, 38, 39, 40, 41 }, order { double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 7, 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, 39, 40, 41 }, conformers { { x { { 48479, 10, -4 }, { 30878, 10, -4 }, { 22788, 10, -4 }, { 41756, 10, -4 }, { 37688, 10, -4 }, { 30878, 10, -4 }, { 35878, 10, -4 }, { 25878, 10, -4 }, { 38968, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 30878, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 2, 10, 0 }, { 43566, 10, -4 }, { 55322, 10, -4 }, { 30878, 10, -4 }, { 53511, 10, -4 }, { 39499, 10, -4 }, { 59389, 10, -4 }, { 45377, 10, -4 }, { 612, 10, -2 }, { 16848, 10, -4 }, { 44908, 10, -4 }, { 16848, 10, -4 }, { 44908, 10, -4 }, { 25016, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 }, { 31522, 10, -4 }, { 24678, 10, -4 }, { 30878, 10, -4 }, { 37078, 10, -4 }, { 56033, 10, -4 }, { 33333, 10, -4 }, { 65555, 10, -4 }, { 42855, 10, -4 }, { 66216, 10, -4 }, { 64844, 10, -4 }, { 56184, 10, -4 } }, y { { -97, 10, -2 }, { -12487, 10, -4 }, { -661, 10, -3 }, { 10991, 10, -4 }, { 20127, 10, -4 }, { -22487, 10, -4 }, { 2901, 10, -4 }, { 2901, 10, -4 }, { -661, 10, -3 }, { -27487, 10, -4 }, { -27487, 10, -4 }, { -42487, 10, -4 }, { -37487, 10, -4 }, { -37487, 10, -4 }, { 10991, 10, -4 }, { 28217, 10, -4 }, { 44397, 10, -4 }, { -52487, 10, -4 }, { 27172, 10, -4 }, { 37352, 10, -4 }, { 35262, 10, -4 }, { 45442, 10, -4 }, { 52487, 10, -4 }, { -24387, 10, -4 }, { -24387, 10, -4 }, { -40587, 10, -4 }, { -40587, 10, -4 }, { 14635, 10, -4 }, { 16007, 10, -4 }, { 7347, 10, -4 }, { 20775, 10, -4 }, { -52487, 10, -4 }, { -58687, 10, -4 }, { -52487, 10, -4 }, { 21508, 10, -4 }, { 38, 10, -1 }, { 34614, 10, -4 }, { 51106, 10, -4 }, { 48843, 10, -4 }, { 57503, 10, -4 }, { 56132, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 10, 11, 12, 12, 16, 16, 17, 17, 19, 20 }, aid2 { 10, 11, 13, 14, 13, 14, 19, 20, 21, 22, 21, 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 { 497, 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 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 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 '00000371E07BA0000000000000000000000000000001000000003060 00000000000000014000001E00180000000C0881980032C082620000A803257250009204002102 001A8801306488082032C09191842008609C00C8C8071080000E08000000000000001000000000 000000000000000000'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 "(4E)-5-methyl-2-(p-tolyl)-4-(p-tolylhydrazono)pyrazol-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 "(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)hydraz inylidene]-3-pyrazolone" }, { 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 "(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl )hydrazinylidene]pyrazol-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 "(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)hydraz inylidene]pyrazol-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 "(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)hydraz inylidene]pyrazol-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 "(4E)-5-methyl-2-(p-tolyl)-4-(p-tolylhydrazono)-2-pyrazolin -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/C18H18N4O/c1-12-4-8-15(9-5-12)19-20-17-14(3)21-22 (18(17)23)16-10-6-13(2)7-11-16/h4-11,19H,1-3H3/b20-17+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "APUQELXEEHDPCE-LVZFUZTISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "306.14806121" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H18N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "306.4" }, { 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=C(C=C1)NN=C2C(=NN(C2=O)C3=CC=C(C=C3)C)C" }, { 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=C(C=C1)N/N=C/2\C(=NN(C2=O)C3=CC=C(C=C3)C)C" }, { 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 { 571, 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 "306.14806121" } }, count { heavy-atom 23, 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 } } }