PC-Compounds ::= { { id { id cid 24892684 }, 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, 46, 47, 48 }, element { cl, s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 19, 20, 20, 20, 23, 24, 25, 25, 25, 26, 26, 27, 27 }, aid2 { 48, 17, 21, 22, 25, 22, 24, 28, 23, 11, 11, 12, 13, 16, 21, 23, 42, 28, 14, 29, 30, 17, 31, 32, 15, 33, 34, 17, 18, 19, 20, 35, 21, 22, 36, 37, 38, 39, 40, 41, 24, 26, 43, 44, 45, 27, 46, 28, 47 }, order { single, single, single, single, single, double, single, single, double, single, double, 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 } }, 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, 46, 47, 48 }, conformers { { x { { 51461, 10, -4 }, { 49473, 10, -4 }, { 45901, 10, -4 }, { 62364, 10, -4 }, { 86186, 10, -4 }, { 65309, 10, -4 }, { 112923, 10, -4 }, { 102742, 10, -4 }, { 2269, 10, -3 }, { 65309, 10, -4 }, { 103787, 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 }, { 61461, 10, -4 } }, y { { 0, 10, 0 }, { 46416, 10, -4 }, { 79458, 10, -4 }, { 74078, 10, -4 }, { 37712, 10, -4 }, { 37142, 10, -4 }, { 38992, 10, -4 }, { 2498, 10, -3 }, { 49463, 10, -4 }, { 54463, 10, -4 }, { 34925, 10, -4 }, { 59463, 10, -4 }, { 44463, 10, -4 }, { 64463, 10, -4 }, { 59463, 10, -4 }, { 44463, 10, -4 }, { 49463, 10, -4 }, { 6251, 10, -3 }, { 49463, 10, -4 }, { 34463, 10, -4 }, { 54463, 10, -4 }, { 72015, 10, -4 }, { 45803, 10, -4 }, { 45803, 10, -4 }, { 88964, 10, -4 }, { 53893, 10, -4 }, { 50803, 10, -4 }, { 40803, 10, -4 }, { 65289, 10, -4 }, { 58386, 10, -4 }, { 39713, 10, -4 }, { 39713, 10, -4 }, { 69212, 10, -4 }, { 69212, 10, -4 }, { 50663, 10, -4 }, { 54832, 10, -4 }, { 52563, 10, -4 }, { 44094, 10, -4 }, { 34463, 10, -4 }, { 28263, 10, -4 }, { 34463, 10, -4 }, { 59832, 10, -4 }, { 87038, 10, -4 }, { 94857, 10, -4 }, { 9089, 10, -3 }, { 59789, 10, -4 }, { 54447, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 15, 15, 18, 24, 26, 27 }, aid2 { 17, 21, 24, 28, 17, 18, 21, 26, 27, 28 } } } } } }, charge 0, 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 { 598, 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 8 }, { 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 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 0000000000005801E000001E04140000000C2CC1D806328D83D044488D02A1D25B028308806D2A 19288811CE6CCA0E263AE4B4BF8F19A8E6C411F8E9C6BC17020E80000000000000000000000000 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 6-isopropyl-2-[(5-nitrofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]py ridine-3-carboxylate;hydrochloride" }, { 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-[[(5-nitro-2-furanyl)-oxomethyl]amino]-6-propan-2-yl-5,7 -dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid methyl ester;hydrochloride" }, { 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-[(5-nitrofuran-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno [2,3-c]pyridine-3-carboxylate;hydrochloride" }, { 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-[(5-nitrofuran-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c] pyridine-3-carboxylate;hydrochloride" }, { 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-[(5-nitrofuran-2-yl)carbonylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3- c]pyridine-3-carboxylate;hydrochloride" }, { 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 "6-isopropyl-2-[(5-nitro-2-furoyl)amino]-5,7-dihydro-4H-thi eno[2,3-c]pyridine-3-carboxylic acid methyl ester;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H19N3O6S.ClH/c1-9(2)19-7-6-10-12(8-19)27-16(14 (10)17(22)25-3)18-15(21)11-4-5-13(26-11)20(23)24;/h4-5,9H,6-8H2,1-3H3,(H,18,21 );1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YYXLNXSJQBZQNV-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "429.0761342" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H20ClN3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "429.9" }, { 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=C(O3)[N+](=O)[O -].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=C(O3)[N+](=O)[O -].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 { 146, 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 "429.0761342" } }, 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 2, tautomers -1 } } }