PC-Compounds ::= { { id { id cid 69448823 }, 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 }, element { s, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 10, 14, 12, 13, 15, 17, 15, 18, 22, 16, 14, 16, 29, 9, 10, 11, 12, 23, 24, 13, 14, 15, 25, 26, 27, 28, 18, 19, 30, 31, 20, 32, 33, 34, 21, 35, 22, 36, 37 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { 46783, 10, -4 }, { 2, 10, 0 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 83497, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 67619, 10, -4 }, { 46318, 10, -4 }, { 77619, 10, -4 }, { 39639, 10, -4 }, { 83497, 10, -4 }, { 93007, 10, -4 }, { 93007, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 65719, 10, -4 }, { 51787, 10, -4 }, { 50143, 10, -4 }, { 44254, 10, -4 }, { 35498, 10, -4 }, { 35024, 10, -4 }, { 81581, 10, -4 }, { 98023, 10, -4 }, { 98023, 10, -4 } }, y { { -20359, 10, -4 }, { -17312, 10, -4 }, { 12684, 10, -4 }, { 7303, 10, -4 }, { -29062, 10, -4 }, { -29632, 10, -4 }, { -12312, 10, -4 }, { -7312, 10, -4 }, { -2312, 10, -4 }, { -17312, 10, -4 }, { -4264, 10, -4 }, { -7312, 10, -4 }, { -22312, 10, -4 }, { -12312, 10, -4 }, { 5241, 10, -4 }, { -20972, 10, -4 }, { 22189, 10, -4 }, { -20972, 10, -4 }, { 29632, 10, -4 }, { -12882, 10, -4 }, { -15972, 10, -4 }, { -25972, 10, -4 }, { 2438, 10, -4 }, { 2438, 10, -4 }, { -1486, 10, -4 }, { -8388, 10, -4 }, { -27061, 10, -4 }, { -27061, 10, -4 }, { -6942, 10, -4 }, { 19269, 10, -4 }, { 27068, 10, -4 }, { 33773, 10, -4 }, { 34247, 10, -4 }, { 25492, 10, -4 }, { -6985, 10, -4 }, { -12328, 10, -4 }, { -29616, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 8, 8, 11, 18, 20, 21 }, aid2 { 10, 14, 18, 22, 10, 11, 14, 20, 21, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 432, 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 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 '00000371C07238004000000000000000000000000001224000002400 0000000000004801E000001E04100000000C04A1D802328D82C004488C02A9D2D8028308806528 19088811C64CC80E263AE4B5BF8719A8E6C411F8E9C698370A0E80000000000000000000000000 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 "ethyl 2-(furan-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate" }, { 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]-5,7-dihydro-4H-thieno[2,3- c]pyran-3-carboxylic acid ethyl ester" }, { 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 "ethyl 2-(furan-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxyl ate" }, { 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 "ethyl 2-(furan-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate" }, { 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 "ethyl 2-(furan-2-ylcarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate" }, { 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)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carb oxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H15NO5S/c1-2-20-15(18)12-9-5-7-19-8-11(9)22-14 (12)16-13(17)10-4-3-6-21-10/h3-4,6H,2,5,7-8H2,1H3,(H,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RMYFKVFLRKIMLK-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 "321.06709375" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H15NO5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "321.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(SC2=C1CCOC2)NC(=O)C3=CC=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(SC2=C1CCOC2)NC(=O)C3=CC=CO3" }, { 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 { 106, 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 "321.06709375" } }, count { heavy-atom 22, 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 } } }