PC-Compounds ::= { { id { id cid 54691656 }, 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 }, element { s, s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 12, 12, 14, 15, 15, 17, 17, 17, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 11, 13, 13, 17, 14, 34, 16, 18, 10, 16, 27, 18, 19, 31, 20, 26, 11, 12, 14, 13, 20, 15, 16, 28, 18, 29, 30, 21, 22, 23, 32, 24, 33, 25, 26, 25, 35, 36 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, triple, triple, double, single, single, double, single, double, single, single, single, single, single, single, double, 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, 32, 33, 34, 35, 36 }, conformers { { x { { 55443, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 91279, 10, -4 }, { 3732, 10, -3 }, { 91279, 10, -4 }, { 61656, 10, -4 }, { 126279, 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 }, { 101279, 10, -4 }, { 5855, 10, -3 }, { 106279, 10, -4 }, { 106279, 10, -4 }, { 116279, 10, -4 }, { 116279, 10, -4 }, { 121279, 10, -4 }, { 121279, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 70453, 10, -4 }, { 77356, 10, -4 }, { 88179, 10, -4 }, { 103179, 10, -4 }, { 103179, 10, -4 }, { 31951, 10, -4 }, { 119379, 10, -4 }, { 127479, 10, -4 } }, y { { 74, 10, -4 }, { 8122, 10, -4 }, { -11878, 10, -4 }, { 18122, 10, -4 }, { 8122, 10, -4 }, { 18122, 10, -4 }, { -9199, 10, -4 }, { 3518, 10, -3 }, { -3518, 10, -3 }, { 13122, 10, -4 }, { 3122, 10, -4 }, { 16169, 10, -4 }, { 8122, 10, -4 }, { -1878, 10, -4 }, { 3122, 10, -4 }, { 13122, 10, -4 }, { -538, 10, -4 }, { -538, 10, -4 }, { -9199, 10, -4 }, { 25674, 10, -4 }, { -17859, 10, -4 }, { -538, 10, -4 }, { -17859, 10, -4 }, { -538, 10, -4 }, { -9199, 10, -4 }, { -26519, 10, -4 }, { 24322, 10, -4 }, { 22, 10, -4 }, { -2659, 10, -4 }, { -6644, 10, -4 }, { -14568, 10, -4 }, { -23228, 10, -4 }, { 4831, 10, -4 }, { -14978, 10, -4 }, { 4831, 10, -4 }, { -9199, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 10, 10, 11, 12, 14, 15, 19, 19, 21, 22, 23, 24 }, aid2 { 11, 13, 10, 16, 11, 12, 14, 13, 15, 16, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 722, 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 7 }, { 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 '00000371C07BB0006000000000000000000000000001200000003040 0000000000004001C000001E04100800000C0C85D800B0C182C002089C0625525000A30180212A 10088814006CC808A622E0919184700C66D401E8D90F9080000E00000040000000000000008000 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-(3-cyanophenyl)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-(3-cyanophenyl)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-(3-cyanophenyl)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-(3-cyanophenyl)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-(3-cyanophenyl)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-(3-cyanophenyl)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/C17H10N4O3S2/c18-6-9-2-1-3-10(4-9)20-14(24)8-25-1 7-11(7-19)15-16(26-17)12(22)5-13(23)21-15/h1-5H,8H2,(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 "OBOFFTQBSKCCHO-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 { 16, 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 "382.01943254" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H10N4O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "382.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC(=C1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N)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)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N)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 { 18, 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 "382.01943254" } }, count { heavy-atom 26, 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 } } }