PC-Compounds ::= { { id { id cid 54737181 }, 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 }, element { s, s, o, o, o, o, o, o, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 16, 17, 18, 20, 20, 20, 21, 21, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 13, 15, 15, 20, 16, 38, 23, 28, 17, 19, 25, 29, 22, 12, 17, 30, 21, 22, 34, 19, 39, 40, 13, 14, 16, 15, 19, 18, 18, 31, 22, 32, 33, 23, 24, 26, 25, 35, 27, 27, 36, 37, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 55443, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 101279, 10, -4 }, { 2, 10, 0 }, { 51871, 10, -4 }, { 121279, 10, -4 }, { 91279, 10, -4 }, { 3732, 10, -3 }, { 91279, 10, -4 }, { 68335, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 5855, 10, -3 }, { 76279, 10, -4 }, { 101279, 10, -4 }, { 86279, 10, -4 }, { 106279, 10, -4 }, { 106279, 10, -4 }, { 116279, 10, -4 }, { 116279, 10, -4 }, { 121279, 10, -4 }, { 106279, 10, -4 }, { 131279, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 70453, 10, -4 }, { 77356, 10, -4 }, { 88179, 10, -4 }, { 103179, 10, -4 }, { 119379, 10, -4 }, { 127479, 10, -4 }, { 31951, 10, -4 }, { 70261, 10, -4 }, { 72475, 10, -4 }, { 10091, 10, -3 }, { 109379, 10, -4 }, { 111648, 10, -4 }, { 131279, 10, -4 }, { 137479, 10, -4 }, { 131279, 10, -4 } }, y { { 849, 10, -4 }, { 8897, 10, -4 }, { -11103, 10, -4 }, { -25744, 10, -4 }, { 18897, 10, -4 }, { 33892, 10, -4 }, { 8897, 10, -4 }, { 8897, 10, -4 }, { 18897, 10, -4 }, { -8424, 10, -4 }, { 28511, 10, -4 }, { 13897, 10, -4 }, { 3897, 10, -4 }, { 16944, 10, -4 }, { 8897, 10, -4 }, { -1103, 10, -4 }, { 13897, 10, -4 }, { 3897, 10, -4 }, { 26449, 10, -4 }, { 236, 10, -4 }, { -8424, 10, -4 }, { 236, 10, -4 }, { -17084, 10, -4 }, { 236, 10, -4 }, { 236, 10, -4 }, { -17084, 10, -4 }, { -8424, 10, -4 }, { -34405, 10, -4 }, { 8897, 10, -4 }, { 25097, 10, -4 }, { 797, 10, -4 }, { -1884, 10, -4 }, { -5869, 10, -4 }, { -13793, 10, -4 }, { 5606, 10, -4 }, { -22454, 10, -4 }, { -8424, 10, -4 }, { -14203, 10, -4 }, { 34405, 10, -4 }, { 23897, 10, -4 }, { -37505, 10, -4 }, { -39774, 10, -4 }, { -31305, 10, -4 }, { 2697, 10, -4 }, { 8897, 10, -4 }, { 15097, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 12, 12, 13, 14, 16, 17, 21, 21, 23, 24, 25, 26 }, aid2 { 13, 15, 12, 17, 13, 14, 16, 15, 18, 18, 23, 24, 26, 25, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, 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 { 691, 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 8 }, { 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 4 }, { 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 7 }, { 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 '00000371E07B38006000000000000000000000000001200000003040 0000000000004001C000001E04100800000C0C85D802B2C782C006088C0225525000830980252A 10088815076CC80E263AE4F59B8571AC66D419F8F947D854030C01000002000010000200000400 002000000000000000'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 "2-[2-(2,5-dimethoxyanilino)-2-oxo-ethyl]sulfanyl-7-hydroxy -5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide" }, { 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 "2-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]thio]-7-hydroxy-5- oxo-4H-thieno[3,2-b]pyridine-3-carboxamide" }, { 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 "2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-7-hydroxy- 5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide" }, { 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 "2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-7-hydroxy- 5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide" }, { 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 "2-[2-[(2,5-dimethoxyphenyl)amino]-2-oxidanylidene-ethyl]su lfanyl-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridine-3-carboxamide" }, { 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 "2-[[2-(2,5-dimethoxyanilino)-2-keto-ethyl]thio]-7-hydroxy- 5-keto-4H-thieno[3,2-b]pyridine-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H17N3O6S2/c1-26-8-3-4-11(27-2)9(5-8)20-13(24)7 -28-18-14(17(19)25)15-16(29-18)10(22)6-12(23)21-15/h3-6H,7H2,1-2H3,(H2,19,25)( H,20,24)(H2,21,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PTTZOZVWWYXOCN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "435.05587762" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H17N3O6S2" }, { 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 "COC1=CC(=C(C=C1)OC)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C(=O )N" }, { 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)OC)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C(=O )N" }, { 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 { 194, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "435.05587762" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }