PC-Compounds ::= { { id { id cid 51529969 }, 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 }, element { s, s, 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 }, charge { { aid 6, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 15, 16, 16, 17, 17, 17, 18, 19, 20, 22, 22, 23, 24, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 12, 14, 14, 17, 20, 27, 23, 28, 15, 18, 21, 11, 18, 29, 16, 21, 33, 26, 12, 13, 15, 14, 26, 19, 20, 22, 21, 30, 31, 19, 32, 24, 23, 34, 25, 25, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, triple, double, single, single, double, single, single, double, 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 }, conformers { { x { { 55443, 10, -4 }, { 71279, 10, -4 }, { 101279, 10, -4 }, { 121279, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 91279, 10, -4 }, { 3732, 10, -3 }, { 91279, 10, -4 }, { 61656, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 101279, 10, -4 }, { 76279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 106279, 10, -4 }, { 86279, 10, -4 }, { 106279, 10, -4 }, { 116279, 10, -4 }, { 116279, 10, -4 }, { 121279, 10, -4 }, { 5855, 10, -3 }, { 106279, 10, -4 }, { 131279, 10, -4 }, { 3732, 10, -3 }, { 70453, 10, -4 }, { 77356, 10, -4 }, { 23291, 10, -4 }, { 88179, 10, -4 }, { 103179, 10, -4 }, { 119379, 10, -4 }, { 127479, 10, -4 }, { 10091, 10, -3 }, { 109379, 10, -4 }, { 111648, 10, -4 }, { 131279, 10, -4 }, { 137479, 10, -4 }, { 131279, 10, -4 } }, y { { 74, 10, -4 }, { 8122, 10, -4 }, { -26519, 10, -4 }, { 8122, 10, -4 }, { -11878, 10, -4 }, { 18122, 10, -4 }, { 8122, 10, -4 }, { 18122, 10, -4 }, { -9199, 10, -4 }, { 3518, 10, -3 }, { 13122, 10, -4 }, { 3122, 10, -4 }, { 16169, 10, -4 }, { 8122, 10, -4 }, { -1878, 10, -4 }, { -9199, 10, -4 }, { -538, 10, -4 }, { 13122, 10, -4 }, { 3122, 10, -4 }, { -17859, 10, -4 }, { -538, 10, -4 }, { -538, 10, -4 }, { -538, 10, -4 }, { -17859, 10, -4 }, { -9199, 10, -4 }, { 25674, 10, -4 }, { -3518, 10, -3 }, { 8122, 10, -4 }, { 24322, 10, -4 }, { -2659, 10, -4 }, { -6644, 10, -4 }, { 22, 10, -4 }, { -14568, 10, -4 }, { 4831, 10, -4 }, { -23228, 10, -4 }, { -9199, 10, -4 }, { -3828, 10, -3 }, { -40549, 10, -4 }, { -3208, 10, -3 }, { 1922, 10, -4 }, { 8122, 10, -4 }, { 14322, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 11, 11, 12, 13, 15, 16, 16, 18, 20, 22, 23, 24 }, aid2 { 12, 14, 11, 18, 12, 13, 15, 14, 19, 20, 22, 19, 24, 23, 25, 25 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 694, 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 9 }, { 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 2 }, { 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 6 }, { 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 '00000371C07B38006000000000000000000000000001200000003040 0000000000004001C000001E04100000000C0C85D802B2C782C004089C06A5525000A30980252A 10088815076CC90EA63AE4B59B8531AC66D419F8E94FD850030C01000002000010000200000400 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 "3-cyano-2-[2-(2,5-dimethoxyanilino)-2-oxo-ethyl]sulfanyl-7 -oxo-4H-thieno[3,2-b]pyridin-5-olate" }, { 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 "3-cyano-2-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]thio]-7-ox o-4H-thieno[3,2-b]pyridin-5-olate" }, { 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 "3-cyano-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-7- oxo-4H-thieno[3,2-b]pyridin-5-olate" }, { 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 "3-cyano-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-7- oxo-4H-thieno[3,2-b]pyridin-5-olate" }, { 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 "3-cyano-2-[2-[(2,5-dimethoxyphenyl)amino]-2-oxidanylidene- ethyl]sulfanyl-7-oxidanylidene-4H-thieno[3,2-b]pyridin-5-olate" }, { 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 "3-cyano-2-[[2-(2,5-dimethoxyanilino)-2-keto-ethyl]thio]-7- keto-4H-thieno[3,2-b]pyridin-5-olate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H15N3O5S2/c1-25-9-3-4-13(26-2)11(5-9)20-15(24) 8-27-18-10(7-19)16-17(28-18)12(22)6-14(23)21-16/h3-6H,8H2,1-2H3,(H,20,24)(H2,2 1,22,23)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PSIZKQLLXCUOIU-UHFFFAOYSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 35, 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 "416.03748790" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H14N3O5S2-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "416.5" }, { 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(=O)C=C(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 "COC1=CC(=C(C=C1)OC)NC(=O)CSC2=C(C3=C(S2)C(=O)C=C(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 { 177, 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 "416.03748790" } }, count { heavy-atom 28, 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 } } }