PC-Compounds ::= { { id { id cid 1847781 }, 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 { o, o, o, n, n, n, c, c, c, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 16, 17, 23, 47, 7, 9, 11, 6, 16, 20, 17, 39, 8, 14, 10, 12, 10, 15, 29, 18, 19, 13, 30, 16, 17, 31, 32, 33, 34, 35, 36, 21, 37, 22, 38, 24, 25, 23, 40, 23, 41, 26, 42, 27, 43, 28, 44, 28, 45, 46 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 30, right 13, rtop 16, rbottom 17, 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 { { 39595, 10, -4 }, { 71753, 10, -4 }, { 49997, 10, -4 }, { 49997, 10, -4 }, { 45981, 10, -4 }, { 55116, 10, -4 }, { 58087, 10, -4 }, { 54997, 10, -4 }, { 41907, 10, -4 }, { 44997, 10, -4 }, { 49997, 10, -4 }, { 60875, 10, -4 }, { 56808, 10, -4 }, { 67598, 10, -4 }, { 32396, 10, -4 }, { 47026, 10, -4 }, { 61808, 10, -4 }, { 41337, 10, -4 }, { 58657, 10, -4 }, { 3732, 10, -3 }, { 41337, 10, -4 }, { 58657, 10, -4 }, { 49997, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 41353, 10, -4 }, { 67041, 10, -4 }, { 65682, 10, -4 }, { 73494, 10, -4 }, { 69514, 10, -4 }, { 3048, 10, -3 }, { 265, 10, -2 }, { 34312, 10, -4 }, { 35967, 10, -4 }, { 64027, 10, -4 }, { 56405, 10, -4 }, { 35967, 10, -4 }, { 64027, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 44628, 10, -4 } }, y { { 17233, 10, -4 }, { 3155, 10, -3 }, { -50769, 10, -4 }, { -10769, 10, -4 }, { 33869, 10, -4 }, { 37937, 10, -4 }, { -4891, 10, -4 }, { 4619, 10, -4 }, { -4891, 10, -4 }, { 4619, 10, -4 }, { -20769, 10, -4 }, { 12709, 10, -4 }, { 21845, 10, -4 }, { -7982, 10, -4 }, { -7982, 10, -4 }, { 23924, 10, -4 }, { 30505, 10, -4 }, { -25769, 10, -4 }, { -25769, 10, -4 }, { 38869, 10, -4 }, { -35769, 10, -4 }, { -35769, 10, -4 }, { -40769, 10, -4 }, { 48869, 10, -4 }, { 33869, 10, -4 }, { 53869, 10, -4 }, { 38869, 10, -4 }, { 48869, 10, -4 }, { 9635, 10, -4 }, { 12061, 10, -4 }, { -13878, 10, -4 }, { -9897, 10, -4 }, { -2085, 10, -4 }, { -2085, 10, -4 }, { -9897, 10, -4 }, { -13878, 10, -4 }, { -22669, 10, -4 }, { -22669, 10, -4 }, { 44001, 10, -4 }, { -38869, 10, -4 }, { -38869, 10, -4 }, { 51969, 10, -4 }, { 27669, 10, -4 }, { 60069, 10, -4 }, { 35769, 10, -4 }, { 51969, 10, -4 }, { -53869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 8, 9, 11, 11, 18, 19, 20, 20, 21, 22, 24, 25, 26, 27 }, aid2 { 7, 9, 8, 10, 10, 18, 19, 21, 22, 24, 25, 23, 23, 26, 27, 28, 28 } } } } } }, 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 { 635, 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 3 }, { 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 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 "2021.10.14" }, value binary '00000371E07B3000000000000000000000000000000162C000003060 0000000000000001D000001E00180800000C0C819E0032C6936E1200A803257254008284202122 201AB821366CD80826EACAD19384700864C411C8D987B040000E00400000000000000080000000 000000000000000000'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)-4-[[1-(4-hydroxyphenyl)-2,5-dimethyl-pyrrol-3-yl]meth ylene]-1-phenyl-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 "(4Z)-4-[[1-(4-hydroxyphenyl)-2,5-dimethyl-3-pyrrolyl]methy lidene]-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 "2021.10.14" }, value sval "(4Z)-4-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-y l]methylidene]-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 "2021.10.14" }, value sval "(4Z)-4-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methy lidene]-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 "2021.10.14" }, value sval "(4Z)-4-[[1-(4-hydroxyphenyl)-2,5-dimethyl-pyrrol-3-yl]meth ylidene]-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 "2021.10.14" }, value sval "(4Z)-4-[[1-(4-hydroxyphenyl)-2,5-dimethyl-pyrrol-3-yl]meth ylene]-1-phenyl-pyrazolidine-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/C22H19N3O3/c1-14-12-16(15(2)24(14)17-8-10-19(26)1 1-9-17)13-20-21(27)23-25(22(20)28)18-6-4-3-5-7-18/h3-13,26H,1-2H3,(H,23,27)/b2 0-13-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NCPVUYUPILLWDP-MOSHPQCFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 37, 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 "373.14264148" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H19N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "373.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(N1C2=CC=C(C=C2)O)C)C=C3C(=O)NN(C3=O)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(N1C2=CC=C(C=C2)O)C)/C=C\3/C(=O)NN(C3=O)C4=CC=CC= C4" }, { 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 { 746, 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 "373.14264148" } }, count { heavy-atom 28, 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 } } }