PC-Compounds ::= { { id { id cid 68908446 }, 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, 49, 50 }, 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, c, h, h, 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, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 25, 25, 26, 26 }, aid2 { 17, 22, 14, 25, 26, 27, 50, 27, 14, 17, 38, 8, 9, 13, 14, 10, 28, 29, 11, 30, 31, 12, 32, 33, 12, 34, 35, 36, 37, 15, 16, 20, 39, 21, 40, 19, 19, 22, 23, 27, 24, 41, 24, 42, 25, 26, 43, 44, 45, 46, 47, 48, 49 }, 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, 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, 48, 49, 50 }, conformers { { x { { 46783, 10, -4 }, { 62619, 10, -4 }, { 2, 10, 0 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 86279, 10, -4 }, { 77619, 10, -4 }, { 94939, 10, -4 }, { 86279, 10, -4 }, { 94939, 10, -4 }, { 79356, 10, -4 }, { 67619, 10, -4 }, { 88753, 10, -4 }, { 71694, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 90489, 10, -4 }, { 73431, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 82829, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 49889, 10, -4 }, { 82294, 10, -4 }, { 90264, 10, -4 }, { 75498, 10, -4 }, { 71513, 10, -4 }, { 9706, 10, -3 }, { 101045, 10, -4 }, { 90264, 10, -4 }, { 82294, 10, -4 }, { 101045, 10, -4 }, { 9706, 10, -3 }, { 65719, 10, -4 }, { 93502, 10, -4 }, { 65868, 10, -4 }, { 96316, 10, -4 }, { 68682, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 83905, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 45137, 10, -4 } }, y { { -439, 10, -3 }, { -13663, 10, -4 }, { -1342, 10, -4 }, { 28653, 10, -4 }, { 23272, 10, -4 }, { 3658, 10, -4 }, { -5002, 10, -4 }, { -10002, 10, -4 }, { 4998, 10, -4 }, { -5002, 10, -4 }, { 9998, 10, -4 }, { 4998, 10, -4 }, { -1485, 10, -3 }, { -5002, 10, -4 }, { -1827, 10, -3 }, { -21278, 10, -4 }, { 3658, 10, -4 }, { 8658, 10, -4 }, { 11705, 10, -4 }, { -28118, 10, -4 }, { -31126, 10, -4 }, { -1342, 10, -4 }, { 13658, 10, -4 }, { -34547, 10, -4 }, { -6342, 10, -4 }, { 8658, 10, -4 }, { 2121, 10, -3 }, { -14752, 10, -4 }, { -14752, 10, -4 }, { 10824, 10, -4 }, { 3921, 10, -4 }, { -10828, 10, -4 }, { -3926, 10, -4 }, { 14747, 10, -4 }, { 14747, 10, -4 }, { 3921, 10, -4 }, { 10824, 10, -4 }, { 9027, 10, -4 }, { -14285, 10, -4 }, { -19158, 10, -4 }, { -30239, 10, -4 }, { -35112, 10, -4 }, { 18407, 10, -4 }, { 18407, 10, -4 }, { -40652, 10, -4 }, { -11092, 10, -4 }, { -11092, 10, -4 }, { 14484, 10, -4 }, { 7581, 10, -4 }, { 34547, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 13, 13, 15, 16, 17, 18, 18, 20, 21 }, aid2 { 17, 22, 15, 16, 20, 21, 19, 19, 22, 24, 24 } } } } } }, 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 { 556, 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 '00000371E07A38004000000000000000000000000001200000003460 8000000000004801C000001E04100800000E00A1D802308982C006088C0221D258008300806508 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-phenylcyclohexanecarbonyl)amino]-5,7-dihydro-4H-thie no[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-phenylcyclohexyl)methyl]amino]-5,7-dihydro-4H-t hieno[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-phenylcyclohexanecarbonyl)amino]-5,7-dihydro-4H-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-phenylcyclohexanecarbonyl)amino]-5,7-dihydro-4H-thie no[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-phenylcyclohexyl)carbonylamino]-5,7-dihydro-4H-thien o[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-phenylcyclohexanecarbonyl)amino]-5,7-dihydro-4H-thie no[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/C21H23NO4S/c23-19(24)17-15-9-12-26-13-16(15)27-18 (17)22-20(25)21(10-5-2-6-11-21)14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2,(H,22, 25)(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DMPZFJAJZJWDHH-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 { 45, 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 "385.13477939" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H23NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)(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(CC1)(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 "385.13477939" } }, count { heavy-atom 27, 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 } } }