PC-Compounds ::= { { id { id cid 18527094 }, 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, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 23, 14, 24, 9, 13, 18, 25, 7, 9, 10, 13, 27, 9, 11, 13, 16, 17, 12, 26, 14, 15, 19, 18, 28, 21, 29, 22, 30, 20, 20, 31, 32, 23, 33, 23, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 13, right 11, rtop 12, rbottom 26, 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 }, conformers { { x { { 110249, 10, -4 }, { 2866, 10, -3 }, { 65856, 10, -4 }, { 48255, 10, -4 }, { 63301, 10, -4 }, { 70468, 10, -4 }, { 65468, 10, -4 }, { 54641, 10, -4 }, { 63776, 10, -4 }, { 80413, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 55686, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 8448, 10, -3 }, { 86291, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 94426, 10, -4 }, { 96236, 10, -4 }, { 100303, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 40611, 10, -4 }, { 6799, 10, -3 }, { 6001, 10, -3 }, { 80836, 10, -4 }, { 83769, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 96947, 10, -4 }, { 9988, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 } }, y { { 12839, 10, -4 }, { -1344, 10, -4 }, { -193, 10, -4 }, { 30292, 10, -4 }, { -21344, 10, -4 }, { 1702, 10, -3 }, { 2568, 10, -3 }, { 13656, 10, -4 }, { 9588, 10, -4 }, { 15975, 10, -4 }, { 8656, 10, -4 }, { -1344, 10, -4 }, { 23601, 10, -4 }, { -6344, 10, -4 }, { -6344, 10, -4 }, { 6839, 10, -4 }, { 24065, 10, -4 }, { -16344, 10, -4 }, { -16344, 10, -4 }, { -21344, 10, -4 }, { 5794, 10, -4 }, { 2302, 10, -3 }, { 13884, 10, -4 }, { -6344, 10, -4 }, { -31344, 10, -4 }, { 11756, 10, -4 }, { 31344, 10, -4 }, { -3244, 10, -4 }, { 1823, 10, -4 }, { 29729, 10, -4 }, { -19444, 10, -4 }, { -27544, 10, -4 }, { 13, 10, -3 }, { 28035, 10, -4 }, { -975, 10, -4 }, { -9444, 10, -4 }, { -11713, 10, -4 }, { -31344, 10, -4 }, { -37544, 10, -4 }, { -31344, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 12, 12, 14, 15, 16, 17, 18, 19, 21, 22 }, aid2 { 16, 17, 14, 15, 19, 18, 21, 22, 20, 20, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 545, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371C07B38000010000000000000000000000001600000003060 00000000000000014000001E0058000001AC0C81980232C682620400880225525000820C002122 041AA801066CE80C262ACCF19B84302864C411C8EB97D0C0300E01002100000800000200420000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4Z)-1-(4-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylene]p yrazolidine-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 "2021.10.14" }, value sval "(4Z)-1-(4-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene ]pyrazolidine-3,5-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4Z)-1-(4-bromophenyl)-4-[(2,5-dimethoxyphenyl)meth ylidene]pyrazolidine-3,5-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4Z)-1-(4-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene ]pyrazolidine-3,5-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4Z)-1-(4-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene ]pyrazolidine-3,5-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4Z)-1-(4-bromophenyl)-4-(2,5-dimethoxybenzylidene)pyrazol idine-3,5-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H15BrN2O4/c1-24-14-7-8-16(25-2)11(9-14)10-15-1 7(22)20-21(18(15)23)13-5-3-12(19)4-6-13/h3-10H,1-2H3,(H,20,22)/b15-10-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ANTFOQPQDFYAGH-GDNBJRDFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.02152" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H15BrN2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "403.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=C(C=C1)OC)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=C(C=C1)OC)/C=C\2/C(=O)NN(C2=O)C3=CC=C(C=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 "2021.10.14" }, value fval { 679, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.02152" } }, count { heavy-atom 25, 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 } } }