PC-Compounds ::= { { id { id cid 54734431 }, 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, f, o, o, o, n, n, n, c, c, 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, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 11, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 10, 16, 22, 12, 30, 13, 15, 9, 13, 24, 15, 17, 27, 23, 10, 14, 12, 12, 13, 15, 16, 25, 26, 18, 19, 20, 28, 21, 29, 22, 23, 22, 31 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, triple, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 98744, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 98744, 10, -4 }, { 63301, 10, -4 }, { 10458, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 10067, 10, -3 }, { 11078, 10, -3 }, { 54641, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 85991, 10, -4 }, { 23291, 10, -4 } }, y { { -6353, 10, -4 }, { 106, 10, -2 }, { 56, 10, -2 }, { -244, 10, -2 }, { 56, 10, -2 }, { -244, 10, -2 }, { -94, 10, -2 }, { 306, 10, -2 }, { -194, 10, -2 }, { -94, 10, -2 }, { -94, 10, -2 }, { -44, 10, -2 }, { -194, 10, -2 }, { -22447, 10, -4 }, { -44, 10, -2 }, { -144, 10, -2 }, { -44, 10, -2 }, { 56, 10, -2 }, { -94, 10, -2 }, { 106, 10, -2 }, { -44, 10, -2 }, { 56, 10, -2 }, { 206, 10, -2 }, { -306, 10, -2 }, { -2834, 10, -3 }, { -144, 10, -2 }, { -156, 10, -2 }, { 87, 10, -2 }, { -156, 10, -2 }, { 87, 10, -2 }, { -75, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 9, 9, 10, 11, 11, 14, 17, 17, 18, 19, 20, 21 }, aid2 { 10, 16, 9, 13, 10, 14, 12, 12, 13, 16, 18, 19, 20, 21, 22, 22 } } } } } }, 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 { 614, 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 6 }, { 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 2 }, { 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 '00000371C07331004000000000000000000000000001200000003040 0000000000004001C000001F04100800000C0C85D808B0C182C002089C0625525000A30080212A 1048881D006CC808A62AE8D19184700C66D401E8D90F9080000E00000040000000000000008000 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 "N-(3-cyano-4-fluoro-phenyl)-7-hydroxy-5-oxo-4H-thieno[3,2- b]pyridine-6-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 "N-(3-cyano-4-fluorophenyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b ]pyridine-6-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 "N-(3-cyano-4-fluorophenyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-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 "N-(3-cyano-4-fluorophenyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b ]pyridine-6-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 "N-(3-cyano-4-fluoranyl-phenyl)-7-oxidanyl-5-oxidanylidene- 4H-thieno[3,2-b]pyridine-6-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 "N-(3-cyano-4-fluoro-phenyl)-7-hydroxy-5-keto-4H-thieno[3,2 -b]pyridine-6-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/C15H8FN3O3S/c16-9-2-1-8(5-7(9)6-17)18-14(21)11-12 (20)13-10(3-4-23-13)19-15(11)22/h1-5H,(H,18,21)(H2,19,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OKSMUCYDDXENJQ-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 { 18, 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 "329.02704046" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H8FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "329.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C(C=C1NC(=O)C2=C(C3=C(C=CS3)NC2=O)O)C#N)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C(C=C1NC(=O)C2=C(C3=C(C=CS3)NC2=O)O)C#N)F" }, { 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 { 131, 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 "329.02704046" } }, 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 } } }