PC-Compounds ::= { { id { id cid 50886145 }, 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, 3, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 4, 11, 12, 5, 7, 27, 10, 9, 7, 8, 13, 14, 15, 24, 25, 10, 11, 17, 19, 20, 16, 26, 18, 28, 29, 30, 31, 18, 32, 33, 34, 35, 36, 21, 37, 22, 38, 23, 39, 23, 40, 41 }, order { double, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 3, right 9, rtop 11, rbottom 10, 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 { { 72242, 10, -4 }, { 59641, 10, -4 }, { 45981, 10, -4 }, { 49641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 46551, 10, -4 }, { 62731, 10, -4 }, { 65519, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3704, 10, -3 }, { 54641, 10, -4 }, { 75464, 10, -4 }, { 61452, 10, -4 }, { 81342, 10, -4 }, { 67329, 10, -4 }, { 77275, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 45981, 10, -4 }, { 35124, 10, -4 }, { 31144, 10, -4 }, { 38956, 10, -4 }, { 6001, 10, -3 }, { 77986, 10, -4 }, { 55286, 10, -4 }, { 87508, 10, -4 }, { 64808, 10, -4 }, { 80919, 10, -4 } }, y { { 4936, 10, -4 }, { 17536, 10, -4 }, { -12852, 10, -4 }, { 17536, 10, -4 }, { -7852, 10, -4 }, { -27852, 10, -4 }, { -22852, 10, -4 }, { -22852, 10, -4 }, { 2148, 10, -4 }, { 8026, 10, -4 }, { 8026, 10, -4 }, { 25626, 10, -4 }, { -37852, 10, -4 }, { -27852, 10, -4 }, { -27852, 10, -4 }, { -42852, 10, -4 }, { 4936, 10, -4 }, { -37852, 10, -4 }, { 24581, 10, -4 }, { 34762, 10, -4 }, { 32671, 10, -4 }, { 42852, 10, -4 }, { 41807, 10, -4 }, { -18103, 10, -4 }, { -18103, 10, -4 }, { -40952, 10, -4 }, { -9752, 10, -4 }, { -24752, 10, -4 }, { -22483, 10, -4 }, { -30952, 10, -4 }, { -33222, 10, -4 }, { -49052, 10, -4 }, { 10832, 10, -4 }, { 302, 10, -3 }, { -961, 10, -4 }, { -40952, 10, -4 }, { 18917, 10, -4 }, { 3541, 10, -3 }, { 32023, 10, -4 }, { 48516, 10, -4 }, { 46823, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 12, 12, 13, 14, 16, 19, 20, 21, 22 }, aid2 { 7, 13, 14, 19, 20, 16, 18, 18, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.01.31" }, 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 { 493, 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 001A8801306488082032C09191842008609C00C8C8071080800E00000000000200000000000000 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)-4-[(2-ethylphenyl)hydrazono]-5-methyl-2-phenyl-pyrazo l-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-ethylphenyl)hydrazinylidene]-5-methyl-2-phenyl- 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-ethylphenyl)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 "(4E)-4-[(2-ethylphenyl)hydrazinylidene]-5-methyl-2-phenylp yrazol-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-ethylphenyl)hydrazinylidene]-5-methyl-2-phenyl- 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)-4-[(2-ethylphenyl)hydrazono]-5-methyl-2-phenyl-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/C18H18N4O/c1-3-14-9-7-8-12-16(14)19-20-17-13(2)21 -22(18(17)23)15-10-5-4-6-11-15/h4-12,19H,3H2,1-2H3/b20-17+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZBOHRSHLRWHPBB-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 "CCC1=CC=CC=C1NN=C2C(=NN(C2=O)C3=CC=CC=C3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC=CC=C1N/N=C/2\C(=NN(C2=O)C3=CC=CC=C3)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 } } }