PC-Compounds ::= { { id { id cid 20775106 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23 }, aid2 { 9, 3, 8, 9, 7, 5, 6, 13, 29, 7, 9, 12, 10, 11, 14, 24, 15, 25, 26, 27, 28, 16, 17, 18, 30, 18, 31, 20, 32, 21, 33, 34, 20, 21, 22, 35, 36, 23, 37, 38, 39 }, order { double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 6, rtop 7, rbottom 9, parity same, 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 }, conformers { { x { { 291, 10, -2 }, { 41701, 10, -4 }, { 51701, 10, -4 }, { 46701, 10, -4 }, { 38041, 10, -4 }, { 46701, 10, -4 }, { 54791, 10, -4 }, { 35823, 10, -4 }, { 38611, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 64302, 10, -4 }, { 38041, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 2938, 10, -3 }, { 46701, 10, -4 }, { 24067, 10, -4 }, { 38041, 10, -4 }, { 2938, 10, -3 }, { 46701, 10, -4 }, { 38041, 10, -4 }, { 2938, 10, -3 }, { 46056, 10, -4 }, { 23356, 10, -4 }, { 62386, 10, -4 }, { 70198, 10, -4 }, { 66218, 10, -4 }, { 32671, 10, -4 }, { 36534, 10, -4 }, { 13834, 10, -4 }, { 24011, 10, -4 }, { 5207, 10, -3 }, { 20423, 10, -4 }, { 24011, 10, -4 }, { 5207, 10, -3 }, { 4341, 10, -3 }, { 24011, 10, -4 }, { 2938, 10, -3 } }, y { { 12436, 10, -4 }, { 25036, 10, -4 }, { 25036, 10, -4 }, { -352, 10, -4 }, { -5352, 10, -4 }, { 9648, 10, -4 }, { 15526, 10, -4 }, { 33126, 10, -4 }, { 15526, 10, -4 }, { 42262, 10, -4 }, { 32081, 10, -4 }, { 12436, 10, -4 }, { -15352, 10, -4 }, { 50352, 10, -4 }, { 40171, 10, -4 }, { -20352, 10, -4 }, { -20352, 10, -4 }, { 49307, 10, -4 }, { -35352, 10, -4 }, { -30352, 10, -4 }, { -30352, 10, -4 }, { -45352, 10, -4 }, { -50352, 10, -4 }, { 4291, 10, -3 }, { 26417, 10, -4 }, { 6539, 10, -4 }, { 1052, 10, -3 }, { 18332, 10, -4 }, { -2252, 10, -4 }, { 56016, 10, -4 }, { 39523, 10, -4 }, { -17252, 10, -4 }, { -17252, 10, -4 }, { 54323, 10, -4 }, { -33452, 10, -4 }, { -33452, 10, -4 }, { -48452, 10, -4 }, { -47252, 10, -4 }, { -56552, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 11, 13, 13, 14, 15, 16, 17, 19, 19 }, aid2 { 10, 11, 14, 15, 16, 17, 18, 18, 20, 21, 20, 21 } } } } } }, 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 { 511, 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 4 }, { 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 "(4Z)-5-methyl-2-phenyl-4-[(4-vinylphenyl)hydrazono]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 "(4Z)-4-[(4-ethenylphenyl)hydrazinylidene]-5-methyl-2-pheny l-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 "(4Z)-4-[(4-ethenylphenyl)hydrazinylidene]-5-methyl- 2-phenylpyrazol-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)-4-[(4-ethenylphenyl)hydrazinylidene]-5-methyl-2-pheny lpyrazol-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)-4-[(4-ethenylphenyl)hydrazinylidene]-5-methyl-2-pheny l-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 "(4Z)-5-methyl-2-phenyl-4-[(4-vinylphenyl)hydrazono]-2-pyra zolin-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/C18H16N4O/c1-3-14-9-11-15(12-10-14)19-20-17-13(2) 21-22(18(17)23)16-7-5-4-6-8-16/h3-12,19H,1H2,2H3/b20-17-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DLVMDWDNEXBJNC-JZJYNLBNSA-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 "304.13241115" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H16N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "304.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NN(C(=O)C1=NNC2=CC=C(C=C2)C=C)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 "CC\1=NN(C(=O)/C1=N\NC2=CC=C(C=C2)C=C)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 { 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 "304.13241115" } }, 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 } } }