PC-Compounds ::= { { id { id cid 54676489 }, 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 }, element { s, f, o, o, n, n, n, 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, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 19, 20, 20, 21 }, aid2 { 9, 10, 19, 12, 29, 15, 8, 15, 22, 10, 13, 23, 18, 9, 11, 12, 11, 18, 14, 16, 17, 15, 24, 19, 25, 20, 26, 21, 21, 27, 28 }, order { single, single, single, single, single, double, single, single, single, single, single, single, triple, double, single, single, double, single, double, double, single, single, 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 }, conformers { { x { { 55443, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 71279, 10, -4 }, { 61656, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 76279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 71279, 10, -4 }, { 86279, 10, -4 }, { 5855, 10, -3 }, { 76279, 10, -4 }, { 91279, 10, -4 }, { 86279, 10, -4 }, { 3732, 10, -3 }, { 74379, 10, -4 }, { 23291, 10, -4 }, { 65079, 10, -4 }, { 89379, 10, -4 }, { 97479, 10, -4 }, { 89379, 10, -4 }, { 31951, 10, -4 } }, y { { -4256, 10, -4 }, { -30849, 10, -4 }, { -16208, 10, -4 }, { 13792, 10, -4 }, { 13792, 10, -4 }, { 3792, 10, -4 }, { 30849, 10, -4 }, { 8792, 10, -4 }, { -1208, 10, -4 }, { 3792, 10, -4 }, { 11839, 10, -4 }, { -6208, 10, -4 }, { -4869, 10, -4 }, { -1208, 10, -4 }, { 8792, 10, -4 }, { -13529, 10, -4 }, { -4869, 10, -4 }, { 21344, 10, -4 }, { -22189, 10, -4 }, { -13529, 10, -4 }, { -22189, 10, -4 }, { 19992, 10, -4 }, { 9161, 10, -4 }, { -4308, 10, -4 }, { -13529, 10, -4 }, { 501, 10, -4 }, { -13529, 10, -4 }, { -27558, 10, -4 }, { -19308, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 8, 8, 9, 10, 12, 13, 13, 14, 16, 17, 19, 20 }, aid2 { 9, 10, 8, 15, 9, 11, 12, 11, 14, 16, 17, 15, 19, 20, 21, 21 } } } } } }, 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 { 518, 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 0000000000004001C000001F04100800000C0C81D80830C182C002089C0625525000A30080612A 19088814006CC808A662E0D1D184700C66D401E8D90F9010020C00000000000000000000000000 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-fluoroanilino)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridi ne-3-carbonitrile" }, { 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-fluoroanilino)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridi ne-3-carbonitrile" }, { 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-fluoroanilino)-7-hydroxy-5-oxo-4H-thieno[3,2-b ]pyridine-3-carbonitrile" }, { 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-fluoroanilino)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridi ne-3-carbonitrile" }, { 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-fluorophenyl)amino]-7-oxidanyl-5-oxidanylidene-4H-th ieno[3,2-b]pyridine-3-carbonitrile" }, { 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-fluoroanilino)-7-hydroxy-5-keto-4H-thieno[3,2-b]pyrid ine-3-carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H8FN3O2S/c15-7-2-1-3-8(4-7)17-14-9(6-16)12-13( 21-14)10(19)5-11(20)18-12/h1-5,17H,(H2,18,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QUYUSYKRTLHZPF-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 { 27, 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 "301.03212584" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H8FN3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.30" }, { 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(=CC(=C1)F)NC2=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=CC(=CC(=C1)F)NC2=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 { 113, 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 "301.03212584" } }, count { heavy-atom 21, 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 } } }