PC-Compounds ::= { { id { id cid 60159690 }, 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 }, element { o, n, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 13, 4, 11, 13, 5, 8, 28, 15, 10, 15, 39, 40, 8, 9, 12, 14, 16, 24, 25, 13, 15, 19, 20, 17, 26, 18, 27, 29, 30, 31, 18, 32, 33, 21, 34, 22, 35, 23, 36, 23, 37, 38 }, order { double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 3, right 10, rtop 15, rbottom 13, 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 }, conformers { { x { { 3704, 10, -3 }, { 49641, 10, -4 }, { 45981, 10, -4 }, { 59641, 10, -4 }, { 54641, 10, -4 }, { 72242, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 43763, 10, -4 }, { 3732, 10, -3 }, { 46551, 10, -4 }, { 54641, 10, -4 }, { 62731, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 4783, 10, -3 }, { 33818, 10, -4 }, { 41953, 10, -4 }, { 2794, 10, -3 }, { 32008, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 53997, 10, -4 }, { 31296, 10, -4 }, { 44474, 10, -4 }, { 21774, 10, -4 }, { 28363, 10, -4 }, { 76849, 10, -4 }, { 73531, 10, -4 } }, y { { 4936, 10, -4 }, { 17536, 10, -4 }, { -12852, 10, -4 }, { 17536, 10, -4 }, { -7852, 10, -4 }, { 4936, 10, -4 }, { -27852, 10, -4 }, { -22852, 10, -4 }, { -22852, 10, -4 }, { 2148, 10, -4 }, { 25626, 10, -4 }, { -37852, 10, -4 }, { 8026, 10, -4 }, { -27852, 10, -4 }, { 8026, 10, -4 }, { -27852, 10, -4 }, { -42852, 10, -4 }, { -37852, 10, -4 }, { 34762, 10, -4 }, { 24581, 10, -4 }, { 42852, 10, -4 }, { 32671, 10, -4 }, { 41807, 10, -4 }, { -18103, 10, -4 }, { -18103, 10, -4 }, { -40952, 10, -4 }, { -24752, 10, -4 }, { -9752, 10, -4 }, { -22483, 10, -4 }, { -30952, 10, -4 }, { -33222, 10, -4 }, { -49052, 10, -4 }, { -40952, 10, -4 }, { 3541, 10, -3 }, { 18917, 10, -4 }, { 48516, 10, -4 }, { 32023, 10, -4 }, { 46823, 10, -4 }, { 9084, 10, -4 }, { -1129, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 11, 11, 12, 14, 17, 19, 20, 21, 22 }, aid2 { 8, 12, 14, 19, 20, 17, 18, 18, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 495, 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 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 00000000000000014000001E00180000000C0881980033C082620000A803277270009204002102 001A880120648808202AC0D191842008609C00C8C8071080800E00000000000200000000000000 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-amino-4-[(2-ethylphenyl)hydrazono]-2-phenyl-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)-5-amino-4-[(2-ethylphenyl)hydrazinylidene]-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 "(4Z)-5-amino-4-[(2-ethylphenyl)hydrazinylidene]-2-p henylpyrazol-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-amino-4-[(2-ethylphenyl)hydrazinylidene]-2-phenylpy razol-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-azanyl-4-[(2-ethylphenyl)hydrazinylidene]-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 "(4Z)-5-amino-4-[(2-ethylphenyl)hydrazono]-2-phenyl-2-pyraz olin-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/C17H17N5O/c1-2-12-8-6-7-11-14(12)19-20-15-16(18)2 1-22(17(15)23)13-9-4-3-5-10-13/h3-11,19H,2H2,1H3,(H2,18,21)/b20-15-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NXTBRKNPDNQRFZ-HKWRFOASSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 35, 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 "307.14331018" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H17N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "307.35" }, { 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)N" }, { 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)N" }, { 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 { 831, 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 "307.14331018" } }, 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 } } }