PC-Compounds ::= { { id { id cid 56642920 }, 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 }, element { br, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 12, 47, 14, 21, 11, 6, 10, 15, 11, 13, 21, 39, 40, 9, 21, 25, 12, 14, 12, 16, 17, 29, 30, 31, 32, 33, 18, 34, 19, 35, 20, 36, 20, 37, 38, 23, 24, 25, 26, 41, 27, 42, 43, 28, 44, 28, 45, 46 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 9, right 21, rtop 3, rbottom 7, parity same, type planar }, planar { left 9, ltop -1, lbottom 8, right 25, rtop 22, rbottom 43, 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, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 79176, 10, -4 }, { 0, 10, 0 }, { 61488, 10, -4 }, { 85899, 10, -4 }, { 60208, 10, -4 }, { 68298, 10, -4 }, { 45665, 10, -4 }, { 59677, 10, -4 }, { 538, 10, -2 }, { 63298, 10, -4 }, { 76389, 10, -4 }, { 73298, 10, -4 }, { 68298, 10, -4 }, { 57421, 10, -4 }, { 50698, 10, -4 }, { 76959, 10, -4 }, { 59638, 10, -4 }, { 76959, 10, -4 }, { 59638, 10, -4 }, { 68298, 10, -4 }, { 5561, 10, -3 }, { 51989, 10, -4 }, { 42044, 10, -4 }, { 56056, 10, -4 }, { 57867, 10, -4 }, { 36166, 10, -4 }, { 50179, 10, -4 }, { 40233, 10, -4 }, { 5228, 10, -3 }, { 53114, 10, -4 }, { 48782, 10, -4 }, { 44801, 10, -4 }, { 52614, 10, -4 }, { 82328, 10, -4 }, { 54269, 10, -4 }, { 82328, 10, -4 }, { 54269, 10, -4 }, { 68298, 10, -4 }, { 42021, 10, -4 }, { 43143, 10, -4 }, { 39522, 10, -4 }, { 62222, 10, -4 }, { 64033, 10, -4 }, { 3, 10, 0 }, { 527, 10, -2 }, { 36589, 10, -4 }, { 1, 10, 0 } }, y { { 59679, 10, -4 }, { 64622, 10, -4 }, { 68814, 10, -4 }, { 38988, 10, -4 }, { 42078, 10, -4 }, { 362, 10, -2 }, { 75859, 10, -4 }, { 8604, 10, -3 }, { 9413, 10, -3 }, { 51588, 10, -4 }, { 42078, 10, -4 }, { 51588, 10, -4 }, { 262, 10, -2 }, { 59679, 10, -4 }, { 38988, 10, -4 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 76904, 10, -4 }, { 111355, 10, -4 }, { 11031, 10, -3 }, { 120491, 10, -4 }, { 103265, 10, -4 }, { 1184, 10, -2 }, { 128581, 10, -4 }, { 127536, 10, -4 }, { 63146, 10, -4 }, { 55219, 10, -4 }, { 44884, 10, -4 }, { 37072, 10, -4 }, { 33091, 10, -4 }, { 243, 10, -2 }, { 243, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 80875, 10, -4 }, { 70195, 10, -4 }, { 104646, 10, -4 }, { 121139, 10, -4 }, { 103913, 10, -4 }, { 117752, 10, -4 }, { 134245, 10, -4 }, { 132552, 10, -4 }, { 64622, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 10, 11, 13, 13, 16, 17, 18, 19, 22, 22, 23, 24, 26, 27 }, aid2 { 6, 10, 11, 12, 12, 16, 17, 18, 19, 20, 20, 23, 24, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 624, 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 5 }, { 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 6 }, { 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 '00000371E07BA0004018000000000000000000000001000000003060 00000000000000014000001E04580000018C08C5D804B3C082400008A802357370008204006102 101A88002864D82820A2C09191842008608400C8C9471080000E00000000000000000000000000 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 "3-[(E)-benzylideneamino]-2-[(4-bromo-2-methyl-5-oxo-1-phen yl-pyrazol-3-yl)methyl]isothiourea;hydrobromide" }, { 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 "N'-[(E)-(phenylmethylene)amino]carbamimidothioic acid (4-bromo-2-methyl-5-oxo-1-phenyl-3-pyrazolyl)methyl ester;hydrobromide" }, { 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 "(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methyl N'-[(E)-benzylideneamino]carbamimidothioate;hydrobromide" }, { 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 "(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methyl N '-[(E)-benzylideneamino]carbamimidothioate;hydrobromide" }, { 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 "(4-bromanyl-2-methyl-5-oxidanylidene-1-phenyl-pyrazol-3-yl )methyl N'-[(E)-(phenylmethylidene)amino]carbamimidothioate;hydrobromide" }, { 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 "3-[(E)-benzalamino]-2-[(4-bromo-5-keto-2-methyl-1-phenyl-3 -pyrazolin-3-yl)methyl]isothiourea;hydrobromide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H18BrN5OS.BrH/c1-24-16(17(20)18(26)25(24)15-10 -6-3-7-11-15)13-27-19(21)23-22-12-14-8-4-2-5-9-14;/h2-12H,13H2,1H3,(H2,21,23); 1H/b22-12+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UECNSHYCBRMNOS-RSRKELGKSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "524.96566" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H19Br2N5OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "525.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C(=C(C(=O)N1C2=CC=CC=C2)Br)CSC(=NN=CC3=CC=CC=C3)N.Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C(=C(C(=O)N1C2=CC=CC=C2)Br)CS/C(=N/N=C/C3=CC=CC=C3)/N.Br" }, { 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 { 996, 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 "522.96771" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }