PC-Compounds ::= { { id { id cid 53352789 }, 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, 43, 44, 45 }, element { cl, s, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 14, 18, 19, 22, 19, 20, 21, 25, 9, 10, 13, 18, 20, 39, 11, 26, 27, 14, 28, 29, 12, 30, 31, 14, 15, 16, 17, 32, 18, 19, 33, 34, 35, 36, 37, 38, 21, 23, 40, 41, 42, 24, 43, 25, 44, 45 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 47859, 10, -4 }, { 49473, 10, -4 }, { 45901, 10, -4 }, { 62364, 10, -4 }, { 65309, 10, -4 }, { 86186, 10, -4 }, { 2269, 10, -3 }, { 65309, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 49473, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 55309, 10, -4 }, { 52579, 10, -4 }, { 70309, 10, -4 }, { 80309, 10, -4 }, { 49007, 10, -4 }, { 86186, 10, -4 }, { 95697, 10, -4 }, { 95697, 10, -4 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 1403, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 783, 10, -3 }, { 1403, 10, -3 }, { 2023, 10, -3 }, { 68409, 10, -4 }, { 54901, 10, -4 }, { 50934, 10, -4 }, { 43114, 10, -4 }, { 84271, 10, -4 }, { 100713, 10, -4 }, { 100713, 10, -4 } }, y { { 0, 10, 0 }, { 4313, 10, -3 }, { 76173, 10, -4 }, { 70792, 10, -4 }, { 33857, 10, -4 }, { 34427, 10, -4 }, { 46177, 10, -4 }, { 51177, 10, -4 }, { 56177, 10, -4 }, { 41177, 10, -4 }, { 61177, 10, -4 }, { 56177, 10, -4 }, { 41177, 10, -4 }, { 46177, 10, -4 }, { 59225, 10, -4 }, { 46177, 10, -4 }, { 31177, 10, -4 }, { 51177, 10, -4 }, { 6873, 10, -3 }, { 42517, 10, -4 }, { 42517, 10, -4 }, { 85678, 10, -4 }, { 50607, 10, -4 }, { 47517, 10, -4 }, { 37517, 10, -4 }, { 62003, 10, -4 }, { 55101, 10, -4 }, { 36428, 10, -4 }, { 36428, 10, -4 }, { 65927, 10, -4 }, { 65927, 10, -4 }, { 47377, 10, -4 }, { 51547, 10, -4 }, { 49277, 10, -4 }, { 40808, 10, -4 }, { 31177, 10, -4 }, { 24977, 10, -4 }, { 31177, 10, -4 }, { 56547, 10, -4 }, { 83752, 10, -4 }, { 91571, 10, -4 }, { 87604, 10, -4 }, { 56504, 10, -4 }, { 51161, 10, -4 }, { 33873, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 12, 12, 15, 21, 23, 24 }, aid2 { 14, 18, 21, 25, 14, 15, 18, 23, 24, 25 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 487, 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 1 }, { 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 5 }, { 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 '00000371E07B38004400000000000000000000000001224000002C00 0000000000005801E000001E04100000000C2CE1D806328D83C004488C02A9D2D8028308806528 19088811CE4CC80E263AE4B5BF8719A8E6C411F8E9C69817020E80000000000000000000000000 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 "methyl 2-(furan-2-carbonylamino)-6-isopropyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3- carboxylate;chloride" }, { 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-[[2-furanyl(oxo)methyl]amino]-6-propan-2-yl-5,7-dihydro- 4H-thieno[2,3-c]pyridine-3-carboxylic acid methyl ester;chloride" }, { 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 "methyl 2-(furan-2-carbonylamino)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]py ridine-3-carboxylate;chloride" }, { 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 "methyl 2-(furan-2-carbonylamino)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine- 3-carboxylate;chloride" }, { 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 "methyl 2-(furan-2-ylcarbonylamino)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin e-3-carboxylate;chloride" }, { 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-(2-furoylamino)-6-isopropyl-5,7-dihydro-4H-thieno[2,3-c] pyridine-3-carboxylic acid methyl ester;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H20N2O4S.ClH/c1-10(2)19-7-6-11-13(9-19)24-16(1 4(11)17(21)22-3)18-15(20)12-5-4-8-23-12;/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,20);1H /p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NSCMVDXNKVHXPU-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.0832310" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H20ClN2O4S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C3=CC=CO3.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C3=CC=CO3.[Cl-]" }, { 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 { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.0832310" } }, count { heavy-atom 25, 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 2, tautomers -1 } } }