PC-Compounds ::= { { id { id cid 40020947 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { s, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 28, 29, 29, 29, 31, 31, 31 }, aid2 { 23, 27, 13, 14, 12, 30, 10, 11, 12, 17, 27, 46, 27, 30, 9, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 13, 40, 41, 15, 16, 18, 20, 24, 42, 19, 22, 23, 43, 25, 29, 26, 44, 22, 28, 31, 45, 30, 26, 47, 28, 48, 50, 49, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 15, lbottom 43, right 23, rtop 30, rbottom 1, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 47026, 10, -4 }, { 6901, 10, -3 }, { 57254, 10, -4 }, { 71753, 10, -4 }, { 71266, 10, -4 }, { 3732, 10, -3 }, { 55116, 10, -4 }, { 82093, 10, -4 }, { 72958, 10, -4 }, { 81048, 10, -4 }, { 66266, 10, -4 }, { 67199, 10, -4 }, { 73077, 10, -4 }, { 74888, 10, -4 }, { 7082, 10, -3 }, { 84833, 10, -4 }, { 3732, 10, -3 }, { 60875, 10, -4 }, { 2866, 10, -3 }, { 76698, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 56808, 10, -4 }, { 9071, 10, -3 }, { 2866, 10, -3 }, { 86643, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 61808, 10, -4 }, { 54641, 10, -4 }, { 88158, 10, -4 }, { 84009, 10, -4 }, { 76058, 10, -4 }, { 67942, 10, -4 }, { 81696, 10, -4 }, { 87248, 10, -4 }, { 62118, 10, -4 }, { 61251, 10, -4 }, { 78217, 10, -4 }, { 77384, 10, -4 }, { 87354, 10, -4 }, { 57231, 10, -4 }, { 74176, 10, -4 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 96877, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 90287, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { -13496, 10, -4 }, { 15989, 10, -4 }, { 32169, 10, -4 }, { -21123, 10, -4 }, { 4235, 10, -3 }, { -28442, 10, -4 }, { -27509, 10, -4 }, { 54374, 10, -4 }, { 58442, 10, -4 }, { 44429, 10, -4 }, { 5101, 10, -3 }, { 33215, 10, -4 }, { 25124, 10, -4 }, { 7899, 10, -4 }, { -1237, 10, -4 }, { 8944, 10, -4 }, { -38442, 10, -4 }, { -2282, 10, -4 }, { -43442, 10, -4 }, { -9327, 10, -4 }, { -53442, 10, -4 }, { -43442, 10, -4 }, { -11417, 10, -4 }, { 854, 10, -4 }, { -53442, 10, -4 }, { -8282, 10, -4 }, { -23442, 10, -4 }, { -58442, 10, -4 }, { -38442, 10, -4 }, { -20078, 10, -4 }, { -58442, 10, -4 }, { 53085, 10, -4 }, { 60271, 10, -4 }, { 63811, 10, -4 }, { 62086, 10, -4 }, { 38263, 10, -4 }, { 44429, 10, -4 }, { 55618, 10, -4 }, { 47366, 10, -4 }, { 21657, 10, -4 }, { 29584, 10, -4 }, { 14608, 10, -4 }, { 2734, 10, -4 }, { -14991, 10, -4 }, { -40342, 10, -4 }, { -25342, 10, -4 }, { 1502, 10, -4 }, { -56542, 10, -4 }, { -64642, 10, -4 }, { -13298, 10, -4 }, { -33072, 10, -4 }, { -35342, 10, -4 }, { -43811, 10, -4 }, { -63811, 10, -4 }, { -61542, 10, -4 }, { -53072, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 16, 17, 17, 19, 20, 21, 21, 24, 25 }, aid2 { 15, 16, 20, 24, 19, 22, 25, 26, 22, 28, 26, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 732, 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 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 6 }, { 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 '00000371E07B30004000000000000000000000000001620000003060 00000000000000014000001E04100000000C0CE1D80633C683C00408A802255274028218016122 100988004E6CC80E2622C4B99F873828E4D611D8E98790C0200E40000040000A00008000008000 140000000000000000'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 "(5E)-2-(2,5-dimethylanilino)-5-[[2-(2-oxo-2-pyrrolidin-1-y l-ethoxy)phenyl]methylene]thiazol-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 "(5E)-2-(2,5-dimethylanilino)-5-[[2-[2-oxo-2-(1-pyrrolidiny l)ethoxy]phenyl]methylidene]-4-thiazolone" }, { 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 "(5E)-2-(2,5-dimethylanilino)-5-[[2-(2-oxo-2-pyrroli din-1-ylethoxy)phenyl]methylidene]-1,3-thiazol-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 "(5E)-2-(2,5-dimethylanilino)-5-[[2-(2-oxo-2-pyrrolidin-1-y lethoxy)phenyl]methylidene]-1,3-thiazol-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 "(5E)-2-[(2,5-dimethylphenyl)amino]-5-[[2-(2-oxidanylidene- 2-pyrrolidin-1-yl-ethoxy)phenyl]methylidene]-1,3-thiazol-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 "(5E)-2-(2,5-dimethylanilino)-5-[2-(2-keto-2-pyrrolidino-et hoxy)benzylidene]-2-thiazolin-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/C24H25N3O3S/c1-16-9-10-17(2)19(13-16)25-24-26-23( 29)21(31-24)14-18-7-3-4-8-20(18)30-15-22(28)27-11-5-6-12-27/h3-4,7-10,13-14H,5 -6,11-12,15H2,1-2H3,(H,25,26,29)/b21-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LSXCAXUFBNWYJI-KGENOOAVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 45, 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 "435.16166284" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H25N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "435.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)C)NC2=NC(=O)C(=CC3=CC=CC=C3OCC(=O)N4CCCC4)S2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)C)NC2=NC(=O)/C(=C\C3=CC=CC=C3OCC(=O)N4CCCC4 )/S2" }, { 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 { 963, 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 "435.16166284" } }, count { heavy-atom 31, 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 } } }