PC-Compounds ::= { { id { id cid 54691675 }, 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 }, element { s, s, s, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 15, 16, 16, 18, 18, 18, 22, 22, 23 }, aid2 { 12, 14, 14, 18, 21, 22, 15, 29, 17, 19, 11, 17, 24, 19, 21, 28, 21, 23, 20, 12, 13, 15, 14, 20, 16, 17, 25, 19, 26, 27, 23, 30, 31 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, triple, double, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 55443, 10, -4 }, { 71279, 10, -4 }, { 107157, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 91279, 10, -4 }, { 3732, 10, -3 }, { 91279, 10, -4 }, { 107157, 10, -4 }, { 61656, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 76279, 10, -4 }, { 86279, 10, -4 }, { 5855, 10, -3 }, { 101279, 10, -4 }, { 116667, 10, -4 }, { 116667, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 70453, 10, -4 }, { 77356, 10, -4 }, { 88179, 10, -4 }, { 31951, 10, -4 }, { 121683, 10, -4 }, { 121683, 10, -4 } }, y { { -8871, 10, -4 }, { -824, 10, -4 }, { -10054, 10, -4 }, { -20824, 10, -4 }, { 9176, 10, -4 }, { -824, 10, -4 }, { 9176, 10, -4 }, { -18144, 10, -4 }, { -26234, 10, -4 }, { 26234, 10, -4 }, { 4176, 10, -4 }, { -5824, 10, -4 }, { 7224, 10, -4 }, { -824, 10, -4 }, { -10824, 10, -4 }, { -5824, 10, -4 }, { 4176, 10, -4 }, { -9484, 10, -4 }, { -9484, 10, -4 }, { 16729, 10, -4 }, { -18144, 10, -4 }, { -13144, 10, -4 }, { -23144, 10, -4 }, { 15376, 10, -4 }, { -8924, 10, -4 }, { -11604, 10, -4 }, { -1559, 10, -3 }, { -23513, 10, -4 }, { -23924, 10, -4 }, { -95, 10, -2 }, { -26788, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 7, 7, 9, 9, 11, 11, 12, 13, 15, 16, 22 }, aid2 { 12, 14, 21, 22, 11, 17, 21, 23, 12, 13, 15, 14, 16, 17, 23 } } } } } }, 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 { 59, 10, 1 } }, { 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 3 }, { 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 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 "2021.05.07" }, value binary '00000371C073B0006000000000000000000000000001624000002000 0000000000004001E000001E04100800000C0CC5DA04ADD192C81208BC0635777400A3F1A9712A 3949C81C186CC888A622E0181084500C2ED503E8992E8000000C00000000000000000000000000 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 "2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)s ulfanyl]-N-thiazol-2-yl-acetamide" }, { 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-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)t hio]-N-(2-thiazolyl)acetamide" }, { 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-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin -2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide" }, { 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-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)s ulfanyl]-N-(1,3-thiazol-2-yl)acetamide" }, { 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-[(3-cyano-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyr idin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)ethanamide" }, { 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-[(3-cyano-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridin-2-yl) thio]-N-thiazol-2-yl-acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H8N4O3S3/c14-4-6-10-11(7(18)3-8(19)16-10)23-12 (6)22-5-9(20)17-13-15-1-2-21-13/h1-3H,5H2,(H,15,17,20)(H2,16,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BBKMULMXGAODRE-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 { 12, 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 "363.97585365" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H8N4O3S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CSC(=N1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CSC(=N1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#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 { 197, 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 "363.97585365" } }, count { heavy-atom 23, 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 } } }