PC-Compounds ::= { { id { id cid 68905696 }, 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, 51, 52, 53, 54, 55, 56 }, 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, 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, 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, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 18, 23, 25, 15, 26, 27, 28, 29, 28, 15, 18, 41, 9, 10, 14, 15, 11, 31, 32, 12, 33, 34, 13, 35, 36, 13, 37, 38, 39, 40, 16, 17, 21, 42, 22, 43, 19, 20, 28, 23, 24, 25, 44, 25, 45, 26, 27, 46, 47, 48, 49, 50, 51, 30, 52, 53, 54, 55, 56 }, 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, single, single, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, 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, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 46783, 10, -4 }, { 84565, 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 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 90489, 10, -4 }, { 73431, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 82829, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 49889, 10, -4 }, { 46318, 10, -4 }, { 39639, 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 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 51787, 10, -4 }, { 50143, 10, -4 }, { 44254, 10, -4 }, { 35498, 10, -4 }, { 35024, 10, -4 } }, y { { -4993, 10, -4 }, { -44998, 10, -4 }, { -14266, 10, -4 }, { -1946, 10, -4 }, { 2805, 10, -3 }, { 22669, 10, -4 }, { 3054, 10, -4 }, { -5606, 10, -4 }, { -10606, 10, -4 }, { 4394, 10, -4 }, { -5606, 10, -4 }, { 9394, 10, -4 }, { 4394, 10, -4 }, { -15454, 10, -4 }, { -5606, 10, -4 }, { -18874, 10, -4 }, { -21882, 10, -4 }, { 3054, 10, -4 }, { 11102, 10, -4 }, { 8054, 10, -4 }, { -28722, 10, -4 }, { -3173, 10, -3 }, { -1946, 10, -4 }, { 13054, 10, -4 }, { -3515, 10, -3 }, { -6946, 10, -4 }, { 8054, 10, -4 }, { 20607, 10, -4 }, { 37555, 10, -4 }, { 44998, 10, -4 }, { -15355, 10, -4 }, { -15355, 10, -4 }, { 1022, 10, -3 }, { 3318, 10, -4 }, { -11432, 10, -4 }, { -4529, 10, -4 }, { 14144, 10, -4 }, { 14144, 10, -4 }, { 3318, 10, -4 }, { 1022, 10, -3 }, { 8424, 10, -4 }, { -14888, 10, -4 }, { -19761, 10, -4 }, { -30842, 10, -4 }, { -35715, 10, -4 }, { 17804, 10, -4 }, { 17804, 10, -4 }, { -11695, 10, -4 }, { -11695, 10, -4 }, { 1388, 10, -3 }, { 6978, 10, -4 }, { 34635, 10, -4 }, { 42434, 10, -4 }, { 49139, 10, -4 }, { 49613, 10, -4 }, { 40858, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 14, 14, 16, 17, 18, 19, 20, 21, 22 }, aid2 { 18, 23, 16, 17, 21, 22, 19, 20, 23, 25, 25 } } } } } }, 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 { 618, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 6 }, { 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 '00000371E07A39004000000000000000000000000001200000003460 8000000000004801C000001F04100000000E00A1D80A328982C004088C0221D258008300806508 19088811004CC808263AE0B59986318866C401E8E94798BCCA8F80000000000000000000000000 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 "ethyl 2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]-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 "2021.10.14" }, value sval "2-[[[1-(4-fluorophenyl)cyclohexyl]-oxomethyl]amino]-5,7-di hydro-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 "2021.10.14" }, value sval "ethyl 2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]-5,7-dihydro-4H-thieno [2,3-c]pyran-3-carboxylate" }, { 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 "ethyl 2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]-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 "2021.10.14" }, value sval "ethyl 2-[[1-(4-fluorophenyl)cyclohexyl]carbonylamino]-5,7-dihydro-4H-thieno[2,3-c]p yran-3-carboxylate" }, { 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-(4-fluorophenyl)cyclohexanecarbonyl]amino]-5,7-dihyd ro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H26FNO4S/c1-2-29-21(26)19-17-10-13-28-14-18(17 )30-20(19)25-22(27)23(11-4-3-5-12-23)15-6-8-16(24)9-7-15/h6-9H,2-5,10-14H2,1H3 ,(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BGOBDEVHZXZSBG-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 { 53, 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 "431.15665765" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H26FNO4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "431.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=C(SC2=C1CCOC2)NC(=O)C3(CCCCC3)C4=CC=C(C=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=C(SC2=C1CCOC2)NC(=O)C3(CCCCC3)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 "2021.10.14" }, value fval { 929, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "431.15665765" } }, count { heavy-atom 30, 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 } } }