PC-Compounds ::= { { id { id cid 22501052 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { o, n, n, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28 }, aid2 { 19, 4, 10, 40, 5, 17, 19, 16, 18, 7, 8, 9, 29, 10, 11, 12, 30, 31, 32, 33, 34, 13, 14, 35, 36, 37, 38, 15, 39, 15, 41, 42, 18, 19, 21, 22, 26, 23, 24, 25, 23, 43, 24, 44, 45, 46, 27, 47, 48, 49, 50, 51, 28, 52, 53, 54 }, order { double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 29, parity any, type tetrahedral }, planar { left 4, ltop -1, lbottom 2, right 16, rtop 19, rbottom 18, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 80902, 10, -4 }, { 54641, 10, -4 }, { 68301, 10, -4 }, { 63301, 10, -4 }, { 58301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 74179, 10, -4 }, { 55211, 10, -4 }, { 71391, 10, -4 }, { 85935, 10, -4 }, { 84124, 10, -4 }, { 70112, 10, -4 }, { 90002, 10, -4 }, { 7599, 10, -3 }, { 91813, 10, -4 }, { 457, 10, -2 }, { 87745, 10, -4 }, { 93623, 10, -4 }, { 4269, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 40611, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 68671, 10, -4 }, { 49272, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 86646, 10, -4 }, { 63946, 10, -4 }, { 96168, 10, -4 }, { 73468, 10, -4 }, { 9612, 10, -3 }, { 96953, 10, -4 }, { 43785, 10, -4 }, { 39804, 10, -4 }, { 47616, 10, -4 }, { 81579, 10, -4 }, { 99789, 10, -4 }, { 91101, 10, -4 } }, y { { -72, 10, -2 }, { -24987, 10, -4 }, { 5401, 10, -4 }, { -19987, 10, -4 }, { 5401, 10, -4 }, { -34987, 10, -4 }, { -39987, 10, -4 }, { -39987, 10, -4 }, { -24987, 10, -4 }, { -34987, 10, -4 }, { -49987, 10, -4 }, { -34987, 10, -4 }, { -39987, 10, -4 }, { -54987, 10, -4 }, { -49987, 10, -4 }, { -9987, 10, -4 }, { 13491, 10, -4 }, { -411, 10, -3 }, { -411, 10, -3 }, { 29672, 10, -4 }, { 12446, 10, -4 }, { 22627, 10, -4 }, { 20536, 10, -4 }, { 30717, 10, -4 }, { 37762, 10, -4 }, { -72, 10, -2 }, { 46897, 10, -4 }, { 54987, 10, -4 }, { -31887, 10, -4 }, { -44737, 10, -4 }, { -44737, 10, -4 }, { -24987, 10, -4 }, { -18787, 10, -4 }, { -24987, 10, -4 }, { -53087, 10, -4 }, { -29618, 10, -4 }, { -31887, 10, -4 }, { -40357, 10, -4 }, { -36887, 10, -4 }, { -21887, 10, -4 }, { -61187, 10, -4 }, { -53087, 10, -4 }, { 6782, 10, -4 }, { 23275, 10, -4 }, { 19888, 10, -4 }, { 36381, 10, -4 }, { 33302, 10, -4 }, { 41229, 10, -4 }, { -1303, 10, -4 }, { -9116, 10, -4 }, { -13096, 10, -4 }, { 47545, 10, -4 }, { 54339, 10, -4 }, { 60651, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 7, 10, 11, 13, 14, 17, 17, 20, 20, 21, 22 }, aid2 { 9, 10, 11, 13, 14, 15, 15, 21, 22, 23, 24, 23, 24 } } } } } }, 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 { 618, 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 7 }, { 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 00000000000000014000001E00180000000D0881980032C082620000A803257250009204002102 001A8801306488082032C09191842008609C00C8C8071080C00E88000000000200001000000000 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 "(4E)-2-(4-allylphenyl)-5-methyl-4-[(2-sec-butylphenyl)hydr azono]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)-4-[(2-butan-2-ylphenyl)hydrazinylidene]-5-methyl-2-(4 -prop-2-enylphenyl)-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)-4-[(2-butan-2-ylphenyl)hydrazinylidene]-5-meth yl-2-(4-prop-2-enylphenyl)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)-4-[(2-butan-2-ylphenyl)hydrazinylidene]-5-methyl-2-(4 -prop-2-enylphenyl)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)-4-[(2-butan-2-ylphenyl)hydrazinylidene]-5-methyl-2-(4 -prop-2-enylphenyl)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)-2-(4-allylphenyl)-5-methyl-4-[(2-sec-butylphenyl)hydr azono]-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/C23H26N4O/c1-5-9-18-12-14-19(15-13-18)27-23(28)22 (17(4)26-27)25-24-21-11-8-7-10-20(21)16(3)6-2/h5,7-8,10-16,24H,1,6,9H2,2-4H3/b 25-22+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FNZHOCSSVJQHLG-YYDJUVGSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 6, 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 "374.21066147" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H26N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C1=CC=CC=C1NN=C2C(=NN(C2=O)C3=CC=C(C=C3)CC=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 "CCC(C)C1=CC=CC=C1N/N=C/2\C(=NN(C2=O)C3=CC=C(C=C3)CC=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 "374.21066147" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }