PC-Compounds ::= { { id { id cid 1358653 }, 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 }, element { br, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 19, 9, 11, 18, 24, 14, 34, 7, 9, 10, 11, 25, 9, 11, 12, 16, 17, 13, 26, 14, 15, 18, 19, 27, 21, 28, 22, 29, 20, 20, 30, 23, 31, 23, 32, 33, 35, 36, 37 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 11, right 12, rtop 26, 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 }, conformers { { x { { 6001, 10, -3 }, { 44964, 10, -4 }, { 62565, 10, -4 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 62177, 10, -4 }, { 67177, 10, -4 }, { 5135, 10, -3 }, { 52395, 10, -4 }, { 66244, 10, -4 }, { 60486, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 7619, 10, -3 }, { 60366, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 80257, 10, -4 }, { 64434, 10, -4 }, { 74379, 10, -4 }, { 25369, 10, -4 }, { 73343, 10, -4 }, { 3732, 10, -3 }, { 5672, 10, -3 }, { 79834, 10, -4 }, { 542, 10, -2 }, { 4269, 10, -3 }, { 86423, 10, -4 }, { 6079, 10, -3 }, { 76901, 10, -4 }, { 2, 10, 0 }, { 19169, 10, -4 }, { 25369, 10, -4 }, { 31569, 10, -4 } }, y { { -32215, 10, -4 }, { 19421, 10, -4 }, { -11064, 10, -4 }, { -32215, 10, -4 }, { -12215, 10, -4 }, { 14809, 10, -4 }, { 6149, 10, -4 }, { 2785, 10, -4 }, { 1273, 10, -3 }, { 23944, 10, -4 }, { -1283, 10, -4 }, { -2215, 10, -4 }, { -12215, 10, -4 }, { -17215, 10, -4 }, { -17215, 10, -4 }, { 2499, 10, -3 }, { 32035, 10, -4 }, { -27215, 10, -4 }, { -27215, 10, -4 }, { -32215, 10, -4 }, { 34125, 10, -4 }, { 4117, 10, -3 }, { 42215, 10, -4 }, { -42215, 10, -4 }, { 5501, 10, -4 }, { 885, 10, -4 }, { -14115, 10, -4 }, { 19974, 10, -4 }, { 31386, 10, -4 }, { -38415, 10, -4 }, { 34773, 10, -4 }, { 46186, 10, -4 }, { 47879, 10, -4 }, { -15315, 10, -4 }, { -42215, 10, -4 }, { -48415, 10, -4 }, { -42215, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 13, 13, 14, 15, 16, 17, 18, 19, 21, 22 }, aid2 { 16, 17, 14, 15, 18, 19, 21, 22, 20, 20, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 533, 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 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 '00000371C07B38000010000000000000000000000001600000003060 00000000000000014000001E0058080001AC0C81980232C682620600880225525000820C002122 041AA80106ECE80D262ACEF19B84702B64C411CBFB9790C0300E00100110800840000020022100 108000000000000000'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-[(5-bromo-2-hydroxy-3-methoxy-phenyl)methylene]-1-p henyl-pyrazolidine-3,5-dione" }, { 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-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1- phenylpyrazolidine-3,5-dione" }, { 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-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylid ene]-1-phenylpyrazolidine-3,5-dione" }, { 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-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1- phenylpyrazolidine-3,5-dione" }, { 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-[(5-bromanyl-3-methoxy-2-oxidanyl-phenyl)methyliden e]-1-phenyl-pyrazolidine-3,5-dione" }, { 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-(5-bromo-2-hydroxy-3-methoxy-benzylidene)-1-phenyl- pyrazolidine-3,5-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H13BrN2O4/c1-24-14-9-11(18)7-10(15(14)21)8-13- 16(22)19-20(17(13)23)12-5-3-2-4-6-12/h2-9,21H,1H3,(H,19,22)/b13-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OYCGQTWXNBSRKM-MDWZMJQESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 31, 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 "388.00587" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H13BrN2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "389.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1O)C=C2C(=O)NN(C2=O)C3=CC=CC=C3)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1O)/C=C/2\C(=O)NN(C2=O)C3=CC=CC=C3)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 { 789, 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 "388.00587" } }, count { heavy-atom 24, 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 } } }