PC-Compounds ::= { { id { id cid 46500142 }, 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 { br, s, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 23, 24, 24, 25, 25, 26 }, aid2 { 22, 7, 8, 12, 5, 9, 12, 11, 14, 16, 29, 20, 23, 13, 15, 11, 12, 14, 17, 18, 19, 27, 21, 28, 20, 24, 30, 31, 32, 22, 33, 34, 35, 36, 23, 22, 37, 25, 26, 38, 26, 39, 40 }, order { single, single, single, double, single, single, single, double, single, single, single, double, double, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 10, ltop 11, lbottom 12, right 14, rtop 27, rbottom 6, 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 { { 66112, 10, -4 }, { 7022, 10, -3 }, { 55202, 10, -4 }, { 42601, 10, -4 }, { 32601, 10, -4 }, { 46261, 10, -4 }, { 64383, 10, -4 }, { 64383, 10, -4 }, { 48479, 10, -4 }, { 37601, 10, -4 }, { 29511, 10, -4 }, { 45691, 10, -4 }, { 58424, 10, -4 }, { 37601, 10, -4 }, { 44411, 10, -4 }, { 46261, 10, -4 }, { 2, 10, 0 }, { 64302, 10, -4 }, { 62491, 10, -4 }, { 54921, 10, -4 }, { 50289, 10, -4 }, { 60234, 10, -4 }, { 54921, 10, -4 }, { 37601, 10, -4 }, { 46261, 10, -4 }, { 37601, 10, -4 }, { 32231, 10, -4 }, { 38245, 10, -4 }, { 5163, 10, -3 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 70468, 10, -4 }, { 56827, 10, -4 }, { 65013, 10, -4 }, { 68155, 10, -4 }, { 47767, 10, -4 }, { 32231, 10, -4 }, { 46261, 10, -4 }, { 32231, 10, -4 } }, y { { 46374, 10, -4 }, { -36374, 10, -4 }, { 1413, 10, -4 }, { 14014, 10, -4 }, { 14014, 10, -4 }, { -16374, 10, -4 }, { -28327, 10, -4 }, { -44422, 10, -4 }, { 22104, 10, -4 }, { -1375, 10, -4 }, { 4503, 10, -4 }, { 4503, 10, -4 }, { 21059, 10, -4 }, { -11374, 10, -4 }, { 31239, 10, -4 }, { -26374, 10, -4 }, { 1413, 10, -4 }, { 29149, 10, -4 }, { 11923, 10, -4 }, { -31374, 10, -4 }, { 3933, 10, -3 }, { 38284, 10, -4 }, { -41374, 10, -4 }, { -31374, 10, -4 }, { -46374, 10, -4 }, { -41374, 10, -4 }, { -14474, 10, -4 }, { 31888, 10, -4 }, { -13274, 10, -4 }, { 731, 10, -3 }, { -503, 10, -4 }, { -4483, 10, -4 }, { 28501, 10, -4 }, { 9402, 10, -4 }, { 6259, 10, -4 }, { 14445, 10, -4 }, { 44994, 10, -4 }, { -28275, 10, -4 }, { -52575, 10, -4 }, { -44474, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 8, 9, 9, 13, 15, 16, 16, 18, 20, 21, 23, 24, 25 }, aid2 { 7, 8, 20, 23, 13, 15, 18, 21, 20, 24, 22, 23, 22, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 627, 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 6 }, { 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 '00000371C07BA0004010000000000000000000000001620000003060 0000000000005801F400001E0058400001AC08C19E0432C0B2C00000A803257650009204042112 041A98A13874F80860B2C0D1D1942408609C00C8CAD71080000E00002010040200200000402008 040040000000000000'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)-4-[(2,1,3-benzothiadiazol-4-ylamino)methylene]-2-(4-b romo-2-methyl-phenyl)-5-methyl-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-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-2-(4 -bromo-2-methylphenyl)-5-methyl-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-[(2,1,3-benzothiadiazol-4-ylamino)methyliden e]-2-(4-bromo-2-methylphenyl)-5-methylpyrazol-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-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-2-(4 -bromo-2-methylphenyl)-5-methylpyrazol-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-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-2-(4 -bromanyl-2-methyl-phenyl)-5-methyl-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)-2-(4-bromo-2-methyl-phenyl)-5-methyl-4-[(piazthiol-4- ylamino)methylene]-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/C18H14BrN5OS/c1-10-8-12(19)6-7-16(10)24-18(25)13( 11(2)21-24)9-20-14-4-3-5-15-17(14)23-26-22-15/h3-9,20H,1-2H3/b13-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LYUVNJYEEIVOCT-LCYFTJDESA-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 "427.01024" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H14BrN5OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)Br)N2C(=O)C(=CNC3=CC=CC4=NSN=C43)C(=N2)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=C(C=CC(=C1)Br)N2C(=O)/C(=C\NC3=CC=CC4=NSN=C43)/C(=N2)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 { 987, 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 "427.01024" } }, count { heavy-atom 26, 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 } } }