PC-Compounds ::= { { id { id cid 1369585 }, 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, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 23, 15, 24, 9, 11, 19, 40, 7, 9, 10, 11, 26, 9, 11, 12, 17, 18, 13, 27, 14, 16, 15, 28, 19, 20, 29, 21, 30, 22, 31, 20, 32, 23, 33, 23, 34, 25, 35, 36, 37, 38, 39 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 11, right 12, rtop 27, 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 { { 90398, 10, -4 }, { 3732, 10, -3 }, { 56915, 10, -4 }, { 74516, 10, -4 }, { 54641, 10, -4 }, { 74128, 10, -4 }, { 79128, 10, -4 }, { 63301, 10, -4 }, { 64347, 10, -4 }, { 78195, 10, -4 }, { 72437, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 88141, 10, -4 }, { 72318, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 92208, 10, -4 }, { 76385, 10, -4 }, { 8633, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 85294, 10, -4 }, { 49272, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 91785, 10, -4 }, { 66152, 10, -4 }, { 68671, 10, -4 }, { 98374, 10, -4 }, { 72741, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 6001, 10, -3 } }, y { { 48333, 10, -4 }, { -35233, 10, -4 }, { 16403, 10, -4 }, { -14082, 10, -4 }, { -45233, 10, -4 }, { 11791, 10, -4 }, { 3131, 10, -4 }, { -233, 10, -4 }, { 9712, 10, -4 }, { 20927, 10, -4 }, { -43, 10, -2 }, { -5233, 10, -4 }, { -15233, 10, -4 }, { -20233, 10, -4 }, { -30233, 10, -4 }, { -20233, 10, -4 }, { 21972, 10, -4 }, { 29017, 10, -4 }, { -35233, 10, -4 }, { -30233, 10, -4 }, { 31108, 10, -4 }, { 38152, 10, -4 }, { 39198, 10, -4 }, { -30233, 10, -4 }, { -35233, 10, -4 }, { 2483, 10, -4 }, { -2133, 10, -4 }, { -17133, 10, -4 }, { -17133, 10, -4 }, { 16956, 10, -4 }, { 28369, 10, -4 }, { -33333, 10, -4 }, { 31756, 10, -4 }, { 43168, 10, -4 }, { -25484, 10, -4 }, { -25484, 10, -4 }, { -29864, 10, -4 }, { -38333, 10, -4 }, { -40602, 10, -4 }, { -48333, 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 { 17, 18, 14, 16, 15, 19, 20, 21, 22, 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 2 }, { 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 00000000000000014000001E0058080001AC0CA1980232C682620600880225525000820C002122 041AA80106ECE80D262ACEF19B86782BE4C411CBFB9790C0100E20002100000040004000420000 008000000000000000'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 "(4E)-1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxy-phenyl)methy lene]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 "2021.10.14" }, value sval "(4E)-1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl idene]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 "(4E)-1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl )methylidene]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 "(4E)-1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl idene]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 "(4E)-1-(4-bromophenyl)-4-[(3-ethoxy-4-oxidanyl-phenyl)meth ylidene]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 "(4E)-1-(4-bromophenyl)-4-(3-ethoxy-4-hydroxy-benzylidene)p yrazolidine-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/c1-2-25-16-10-11(3-8-15(16)22)9-14-1 7(23)20-21(18(14)24)13-6-4-12(19)5-7-13/h3-10,22H,2H2,1H3,(H,20,23)/b14-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ILHSUMFQRJAXRQ-NTEUORMPSA-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 "CCOC1=C(C=CC(=C1)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=C(C=CC(=C1)/C=C/2\C(=O)NN(C2=O)C3=CC=C(C=C3)Br)O" }, { 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 { 789, 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 } } }