PC-Compounds ::= { { id { id cid 3644439 }, 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 }, element { s, f, f, f, o, o, o, o, o, o, n, 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, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 21, 21, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32 }, aid2 { 18, 20, 23, 23, 23, 22, 28, 24, 27, 22, 24, 25, 26, 32, 20, 21, 41, 21, 25, 42, 14, 18, 19, 15, 33, 34, 16, 35, 36, 17, 37, 38, 18, 39, 40, 20, 22, 23, 24, 26, 29, 30, 43, 44, 45, 46, 47, 31, 48, 49, 50, 51, 32, 52, 53 }, order { single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 21, above 11, top 12, bottom 23, below 24, 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, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 46783, 10, -4 }, { 61279, 10, -4 }, { 7128, 10, -3 }, { 57618, 10, -4 }, { 43211, 10, -4 }, { 86279, 10, -4 }, { 59674, 10, -4 }, { 71279, 10, -4 }, { 79939, 10, -4 }, { 100818, 10, -4 }, { 62619, 10, -4 }, { 79939, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 71279, 10, -4 }, { 49889, 10, -4 }, { 6628, 10, -3 }, { 76279, 10, -4 }, { 8494, 10, -3 }, { 9494, 10, -3 }, { 91279, 10, -4 }, { 46318, 10, -4 }, { 100817, 10, -4 }, { 101279, 10, -4 }, { 110328, 10, -4 }, { 110328, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 65719, 10, -4 }, { 85309, 10, -4 }, { 92356, 10, -4 }, { 85453, 10, -4 }, { 52211, 10, -4 }, { 48244, 10, -4 }, { 40424, 10, -4 }, { 98901, 10, -4 }, { 101279, 10, -4 }, { 107479, 10, -4 }, { 101279, 10, -4 }, { 115344, 10, -4 }, { 115344, 10, -4 } }, y { { -11637, 10, -4 }, { -25911, 10, -4 }, { -2591, 10, -3 }, { -1225, 10, -3 }, { 21405, 10, -4 }, { 7, 10, -3 }, { 16025, 10, -4 }, { 873, 10, -3 }, { -30911, 10, -4 }, { -3034, 10, -3 }, { -359, 10, -3 }, { -1359, 10, -3 }, { 141, 10, -3 }, { 641, 10, -3 }, { 141, 10, -3 }, { -859, 10, -3 }, { -1359, 10, -3 }, { -859, 10, -3 }, { 4457, 10, -4 }, { -359, 10, -3 }, { -859, 10, -3 }, { 13962, 10, -4 }, { -1725, 10, -3 }, { 7, 10, -3 }, { -2225, 10, -3 }, { -2225, 10, -3 }, { 873, 10, -3 }, { 30911, 10, -4 }, { -1416, 10, -3 }, { 873, 10, -3 }, { -1725, 10, -3 }, { -2725, 10, -3 }, { 11159, 10, -4 }, { 11159, 10, -4 }, { 7236, 10, -4 }, { 333, 10, -4 }, { -7514, 10, -4 }, { -14416, 10, -4 }, { -1834, 10, -3 }, { -1834, 10, -3 }, { 1779, 10, -4 }, { -1049, 10, -3 }, { 14836, 10, -4 }, { 10851, 10, -4 }, { 28984, 10, -4 }, { 36804, 10, -4 }, { 32837, 10, -4 }, { -8264, 10, -4 }, { 253, 10, -3 }, { 873, 10, -3 }, { 1493, 10, -3 }, { -13606, 10, -4 }, { -30895, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic }, aid1 { 1, 1, 10, 10, 13, 13, 19, 21, 26, 29, 31 }, aid2 { 18, 20, 26, 32, 18, 19, 20, 24, 29, 31, 32 } } } } } }, 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 { 724, 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 11 }, { 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 9 }, { 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 '00000371E07B39804000000000000000000000000001224000003000 0000000000004801E000001F04100000000C0CA1D812338D82C004488C02A9D2D8028308806528 19088811C64CC88E263AE4B5BF8719A8EEC513F8E9E798DFE28E80000000000000000000000000 080000000000000000'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 "methyl 2-[[1-ethoxycarbonyl-2,2,2-trifluoro-1-(furan-2-carbonylamino)ethyl]amino]-4, 5,6,7-tetrahydrobenzothiophene-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-[[3-ethoxy-1,1,1-trifluoro-2-[[2-furanyl(oxo)methyl]amin o]-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl 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 "methyl 2-[[3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]amino ]-4,5,6,7-tetrahydro-1-benzothiophene-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 "methyl 2-[[3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]amino ]-4,5,6,7-tetrahydro-1-benzothiophene-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 "methyl 2-[[3-ethoxy-1,1,1-tris(fluoranyl)-2-(furan-2-ylcarbonylamino)-3-oxidanyliden e-propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-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-carbethoxy-2,2,2-trifluoro-1-(2-furoylamino)ethyl]am ino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl 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/C20H21F3N2O6S/c1-3-30-18(28)19(20(21,22)23,24-15( 26)12-8-6-10-31-12)25-16-14(17(27)29-2)11-7-4-5-9-13(11)32-16/h6,8,10,25H,3-5, 7,9H2,1-2H3,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YCKOZBZMDANQQA-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 "474.10724205" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H21F3N2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "474.5" }, { 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)C(C(F)(F)F)(NC1=C(C2=C(S1)CCCC2)C(=O)OC)NC(=O)C3=C C=CO3" }, { 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)C(C(F)(F)F)(NC1=C(C2=C(S1)CCCC2)C(=O)OC)NC(=O)C3=C C=CO3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 135, 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 "474.10724205" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }