PC-Compounds ::= { { id { id cid 68908670 }, 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 }, element { s, o, o, o, o, n, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 24, 24, 25, 25 }, aid2 { 16, 21, 13, 24, 25, 26, 47, 26, 13, 16, 35, 8, 9, 12, 13, 10, 27, 28, 11, 29, 30, 11, 31, 32, 33, 34, 14, 15, 19, 36, 20, 37, 18, 18, 21, 22, 26, 23, 38, 23, 39, 24, 25, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, 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, 43, 44, 45, 46, 47 }, conformers { { x { { 46783, 10, -4 }, { 62619, 10, -4 }, { 2, 10, 0 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 87129, 10, -4 }, { 77619, 10, -4 }, { 93007, 10, -4 }, { 87129, 10, -4 }, { 79698, 10, -4 }, { 67619, 10, -4 }, { 72266, 10, -4 }, { 89208, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 74346, 10, -4 }, { 91288, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 83857, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 49889, 10, -4 }, { 84608, 10, -4 }, { 92499, 10, -4 }, { 7633, 10, -3 }, { 71453, 10, -4 }, { 97615, 10, -4 }, { 97615, 10, -4 }, { 92499, 10, -4 }, { 84608, 10, -4 }, { 65719, 10, -4 }, { 6637, 10, -3 }, { 93816, 10, -4 }, { 69738, 10, -4 }, { 97184, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 85146, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 45137, 10, -4 } }, y { { -4489, 10, -4 }, { -13763, 10, -4 }, { -1442, 10, -4 }, { 28553, 10, -4 }, { 23173, 10, -4 }, { 3558, 10, -4 }, { -5102, 10, -4 }, { -8193, 10, -4 }, { 4898, 10, -4 }, { -102, 10, -4 }, { 7988, 10, -4 }, { -14884, 10, -4 }, { -5102, 10, -4 }, { -21575, 10, -4 }, { -17974, 10, -4 }, { 3558, 10, -4 }, { 8558, 10, -4 }, { 11605, 10, -4 }, { -31357, 10, -4 }, { -27756, 10, -4 }, { -1442, 10, -4 }, { 13558, 10, -4 }, { -34447, 10, -4 }, { -6442, 10, -4 }, { 8558, 10, -4 }, { 2111, 10, -3 }, { -13856, 10, -4 }, { -11292, 10, -4 }, { 10962, 10, -4 }, { 425, 10, -3 }, { -4251, 10, -4 }, { 4046, 10, -4 }, { 11088, 10, -4 }, { 13652, 10, -4 }, { 8927, 10, -4 }, { -19659, 10, -4 }, { -13826, 10, -4 }, { -35505, 10, -4 }, { -29671, 10, -4 }, { 18307, 10, -4 }, { 18307, 10, -4 }, { -40511, 10, -4 }, { -11192, 10, -4 }, { -11192, 10, -4 }, { 14384, 10, -4 }, { 7481, 10, -4 }, { 34447, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 12, 12, 14, 15, 16, 17, 17, 19, 20 }, aid2 { 16, 21, 14, 15, 19, 20, 18, 18, 21, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 542, 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 "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07A38004000000000000000000000000001A20000003440 0000000000004801C000001E04100800000E00A1D802308982C006088C0221D258008300806508 19088811004CC808263AE0B59986718866C401E8F94798BCCA8F80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[(1-phenylcyclopentanecarbonyl)amino]-5,7-dihydro-4H-thi eno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[oxo-(1-phenylcyclopentyl)methyl]amino]-5,7-dihydro-4H- thieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[(1-phenylcyclopentanecarbonyl)amino]-5,7-dihydro-4H< /I>-thieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[(1-phenylcyclopentanecarbonyl)amino]-5,7-dihydro-4H-thi eno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[(1-phenylcyclopentyl)carbonylamino]-5,7-dihydro-4H-thie no[2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[(1-phenylcyclopentanecarbonyl)amino]-5,7-dihydro-4H-thi eno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H21NO4S/c22-18(23)16-14-8-11-25-12-15(14)26-17 (16)21-19(24)20(9-4-5-10-20)13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,21,24)(H,2 2,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UPABRULZHCYWAK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "371.11912932" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H21NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "371.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(C1)(C2=CC=CC=C2)C(=O)NC3=C(C4=C(S3)COCC4)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(C1)(C2=CC=CC=C2)C(=O)NC3=C(C4=C(S3)COCC4)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "371.11912932" } }, 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 } } }