PC-Compounds ::= { { id { id cid 44436936 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 9, 10, 8, 11, 37, 19, 25, 7, 8, 9, 9, 16, 11, 26, 27, 10, 12, 28, 29, 13, 30, 14, 15, 17, 31, 18, 32, 20, 21, 19, 33, 19, 34, 22, 35, 23, 36, 24, 38, 24, 39, 40, 41, 42, 43 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 1, lbottom 8, right 12, rtop 13, rbottom 30, 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 }, conformers { { x { { 46456, 10, -4 }, { 30934, 10, -4 }, { 50404, 10, -4 }, { 2866, 10, -3 }, { 48147, 10, -4 }, { 63092, 10, -4 }, { 52215, 10, -4 }, { 38366, 10, -4 }, { 53147, 10, -4 }, { 3732, 10, -3 }, { 46337, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 6897, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 64903, 10, -4 }, { 78916, 10, -4 }, { 70781, 10, -4 }, { 84793, 10, -4 }, { 80726, 10, -4 }, { 2, 10, 0 }, { 57355, 10, -4 }, { 56522, 10, -4 }, { 41197, 10, -4 }, { 4203, 10, -3 }, { 23291, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 58737, 10, -4 }, { 81437, 10, -4 }, { 4676, 10, -3 }, { 68259, 10, -4 }, { 9096, 10, -3 }, { 8437, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -768, 10, -4 }, { 19936, 10, -4 }, { 41685, 10, -4 }, { -41701, 10, -4 }, { 15324, 10, -4 }, { 5618, 10, -4 }, { 24459, 10, -4 }, { 13245, 10, -4 }, { 6663, 10, -4 }, { 3299, 10, -4 }, { 32549, 10, -4 }, { -1701, 10, -4 }, { -11701, 10, -4 }, { -16701, 10, -4 }, { -16701, 10, -4 }, { 13708, 10, -4 }, { -26701, 10, -4 }, { -26701, 10, -4 }, { -31701, 10, -4 }, { 22844, 10, -4 }, { 12663, 10, -4 }, { 30934, 10, -4 }, { 20753, 10, -4 }, { 29889, 10, -4 }, { -46701, 10, -4 }, { 20992, 10, -4 }, { 28919, 10, -4 }, { 36016, 10, -4 }, { 28089, 10, -4 }, { 1399, 10, -4 }, { -13601, 10, -4 }, { -13601, 10, -4 }, { -29801, 10, -4 }, { -29801, 10, -4 }, { 23492, 10, -4 }, { 6999, 10, -4 }, { 46701, 10, -4 }, { 36598, 10, -4 }, { 20105, 10, -4 }, { 34905, 10, -4 }, { -41331, 10, -4 }, { -49801, 10, -4 }, { -5207, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 15, 16, 16, 17, 18, 20, 21, 22, 23 }, aid2 { 14, 15, 17, 18, 20, 21, 19, 19, 22, 23, 24, 24 } } } } } }, 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 { 521, 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 1 }, { 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 5 }, { 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 '00000371E07B30004000000000000000000000000001600000003060 00000000000000014000001E04000800000C0CE1D80633C683000608A802255274008218016022 100988000E6CC80E362284B99B80302064C61198E98790C0000E20000000000000004000000000 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 "(5Z)-3-(2-hydroxyethyl)-5-[(4-methoxyphenyl)methylene]-2-p henylimino-thiazolidin-4-one" }, { 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 "(5Z)-3-(2-hydroxyethyl)-5-[(4-methoxyphenyl)methylidene]-2 -phenylimino-4-thiazolidinone" }, { 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 "(5Z)-3-(2-hydroxyethyl)-5-[(4-methoxyphenyl)methyli dene]-2-phenylimino-1,3-thiazolidin-4-one" }, { 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 "(5Z)-3-(2-hydroxyethyl)-5-[(4-methoxyphenyl)methylidene]-2 -phenylimino-1,3-thiazolidin-4-one" }, { 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 "(5Z)-3-(2-hydroxyethyl)-5-[(4-methoxyphenyl)methylidene]-2 -phenylimino-1,3-thiazolidin-4-one" }, { 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 "(5Z)-3-(2-hydroxyethyl)-5-p-anisylidene-2-phenylimino-thia zolidin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H18N2O3S/c1-24-16-9-7-14(8-10-16)13-17-18(23)2 1(11-12-22)19(25-17)20-15-5-3-2-4-6-15/h2-10,13,22H,11-12H2,1H3/b17-13-,20-19?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "USXKJRTZMISPKI-KLAKZEAMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 35, 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 "354.10381361" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H18N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.4" }, { 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=C(C=C1)C=C2C(=O)N(C(=NC3=CC=CC=C3)S2)CCO" }, { 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=C(C=C1)/C=C\2/C(=O)N(C(=NC3=CC=CC=C3)S2)CCO" }, { 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 { 874, 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 "354.10381361" } }, 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 } } }