PC-Compounds ::= { { id { id cid 68909845 }, 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, f, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 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, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 17, 20, 26, 14, 24, 25, 27, 47, 27, 14, 17, 36, 9, 10, 13, 28, 11, 14, 29, 12, 30, 31, 12, 32, 33, 34, 35, 15, 16, 22, 37, 23, 38, 19, 19, 20, 21, 27, 24, 25, 39, 40, 26, 41, 26, 42, 43, 44, 45, 46 }, order { single, 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, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 28, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 14, below 29, parity any, type tetrahedral } }, 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 }, { 71136, 10, -4 }, { 62619, 10, -4 }, { 2, 10, 0 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 62619, 10, -4 }, { 83497, 10, -4 }, { 77619, 10, -4 }, { 93007, 10, -4 }, { 83497, 10, -4 }, { 93007, 10, -4 }, { 80406, 10, -4 }, { 67619, 10, -4 }, { 87098, 10, -4 }, { 70625, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 84008, 10, -4 }, { 67535, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 74226, 10, -4 }, { 49889, 10, -4 }, { 87881, 10, -4 }, { 74804, 10, -4 }, { 94296, 10, -4 }, { 99173, 10, -4 }, { 86018, 10, -4 }, { 78127, 10, -4 }, { 99173, 10, -4 }, { 94296, 10, -4 }, { 65719, 10, -4 }, { 93162, 10, -4 }, { 66476, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 88156, 10, -4 }, { 6147, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 45137, 10, -4 } }, y { { 3905, 10, -4 }, { -42841, 10, -4 }, { -5369, 10, -4 }, { 6952, 10, -4 }, { 36948, 10, -4 }, { 31567, 10, -4 }, { 11952, 10, -4 }, { -4798, 10, -4 }, { 3292, 10, -4 }, { -1708, 10, -4 }, { 11382, 10, -4 }, { 8292, 10, -4 }, { -14309, 10, -4 }, { 3292, 10, -4 }, { -2174, 10, -3 }, { -16388, 10, -4 }, { 11952, 10, -4 }, { 16952, 10, -4 }, { 19999, 10, -4 }, { 6952, 10, -4 }, { 21952, 10, -4 }, { -31251, 10, -4 }, { -25899, 10, -4 }, { 1952, 10, -4 }, { 16952, 10, -4 }, { -3333, 10, -3 }, { 29504, 10, -4 }, { -9183, 10, -4 }, { -2233, 10, -4 }, { -7773, 10, -4 }, { -106, 10, -3 }, { 17046, 10, -4 }, { 14482, 10, -4 }, { 7644, 10, -4 }, { 14356, 10, -4 }, { 17321, 10, -4 }, { -20451, 10, -4 }, { -11781, 10, -4 }, { 26701, 10, -4 }, { 26701, 10, -4 }, { -35858, 10, -4 }, { -27188, 10, -4 }, { -2798, 10, -4 }, { -2798, 10, -4 }, { 22778, 10, -4 }, { 15875, 10, -4 }, { 42841, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 9, 13, 13, 15, 16, 17, 18, 18, 22, 23 }, aid2 { 17, 20, 13, 14, 15, 16, 22, 23, 19, 19, 20, 26, 26 } } } } } }, 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 { 568, 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 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 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 "2021.05.07" }, value binary '00000371E07A39004000000000000000000000000001A20000003440 0000000000004801C000001F04100800000D00A1D80A308982C006088C0221D258008300806508 19088811004CC808263AE0B59986718866D401E8F94798BCCA8E80000000000000000000000000 000000000008000000'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 "2-[[2-(4-fluorophenyl)cyclopentanecarbonyl]amino]-5,7-dihy dro-4H-thieno[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 "2021.05.07" }, value sval "2-[[[2-(4-fluorophenyl)cyclopentyl]-oxomethyl]amino]-5,7-d ihydro-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 "2021.05.07" }, value sval "2-[[2-(4-fluorophenyl)cyclopentanecarbonyl]amino]-5,7-dihy dro-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 "2021.05.07" }, value sval "2-[[2-(4-fluorophenyl)cyclopentanecarbonyl]amino]-5,7-dihy dro-4H-thieno[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 "2021.05.07" }, value sval "2-[[2-(4-fluorophenyl)cyclopentyl]carbonylamino]-5,7-dihyd ro-4H-thieno[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 "2021.05.07" }, value sval "2-[[2-(4-fluorophenyl)cyclopentanecarbonyl]amino]-5,7-dihy dro-4H-thieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H20FNO4S/c21-12-6-4-11(5-7-12)13-2-1-3-14(13)1 8(23)22-19-17(20(24)25)15-8-9-26-10-16(15)27-19/h4-7,13-14H,1-3,8-10H2,(H,22,2 3)(H,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YFJZPSROAOZODZ-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 { 39, 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 "389.10970745" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H20FNO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "389.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(C(C1)C(=O)NC2=C(C3=C(S2)COCC3)C(=O)O)C4=CC=C(C=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(C(C1)C(=O)NC2=C(C3=C(S2)COCC3)C(=O)O)C4=CC=C(C=C4)F" }, { 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 { 104, 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 "389.10970745" } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }