PC-Compounds ::= { { id { id cid 17378814 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { s, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 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, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 27, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 14, 21, 25, 28, 32, 28, 29, 64, 29, 21, 25, 57, 9, 10, 11, 33, 13, 16, 17, 12, 34, 35, 14, 36, 37, 15, 38, 39, 20, 40, 41, 15, 18, 42, 43, 44, 45, 46, 47, 21, 28, 22, 23, 25, 48, 49, 50, 51, 24, 29, 52, 26, 53, 54, 27, 55, 56, 27, 30, 31, 58, 59, 60, 61, 62, 63, 65, 66, 67 }, order { single, single, double, single, single, double, single, single, double, single, 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, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 33, parity any, type tetrahedral }, tetrahedral { center 19, above 22, top 23, bottom 25, below 48, parity any, type tetrahedral }, tetrahedral { center 22, above 19, top 24, bottom 29, below 52, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 72764, 10, -4 }, { 886, 10, -2 }, { 69192, 10, -4 }, { 85655, 10, -4 }, { 1086, 10, -2 }, { 936, 10, -2 }, { 886, 10, -2 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3232, 10, -3 }, { 4232, 10, -3 }, { 72764, 10, -4 }, { 1036, 10, -2 }, { 2, 10, 0 }, { 786, 10, -2 }, { 1086, 10, -2 }, { 1086, 10, -2 }, { 1186, 10, -2 }, { 936, 10, -2 }, { 1186, 10, -2 }, { 1236, 10, -2 }, { 7587, 10, -3 }, { 1036, 10, -2 }, { 1236, 10, -2 }, { 1336, 10, -2 }, { 72298, 10, -4 }, { 40611, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 3769, 10, -3 }, { 2922, 10, -3 }, { 26951, 10, -4 }, { 36951, 10, -4 }, { 4542, 10, -3 }, { 4769, 10, -3 }, { 1005, 10, -2 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 1024, 10, -2 }, { 109676, 10, -4 }, { 102773, 10, -4 }, { 117523, 10, -4 }, { 124426, 10, -4 }, { 917, 10, -2 }, { 128969, 10, -4 }, { 1267, 10, -2 }, { 11823, 10, -3 }, { 1336, 10, -2 }, { 1398, 10, -2 }, { 1336, 10, -2 }, { 1055, 10, -2 }, { 78192, 10, -4 }, { 74224, 10, -4 }, { 66405, 10, -4 } }, y { { -5293, 10, -4 }, { -14566, 10, -4 }, { 2775, 10, -3 }, { 2237, 10, -3 }, { -31886, 10, -4 }, { -23226, 10, -4 }, { 2755, 10, -4 }, { -2245, 10, -4 }, { -7245, 10, -4 }, { 7755, 10, -4 }, { -7245, 10, -4 }, { 12755, 10, -4 }, { -12245, 10, -4 }, { -2245, 10, -4 }, { 7755, 10, -4 }, { 1415, 10, -4 }, { -15905, 10, -4 }, { 10802, 10, -4 }, { -5905, 10, -4 }, { -7245, 10, -4 }, { 2755, 10, -4 }, { -14566, 10, -4 }, { 2755, 10, -4 }, { -14566, 10, -4 }, { -5905, 10, -4 }, { 2755, 10, -4 }, { -5905, 10, -4 }, { 20307, 10, -4 }, { -23226, 10, -4 }, { 11415, 10, -4 }, { -5905, 10, -4 }, { 37256, 10, -4 }, { 855, 10, -4 }, { 13581, 10, -4 }, { 6678, 10, -4 }, { -11995, 10, -4 }, { -11995, 10, -4 }, { 17504, 10, -4 }, { 17504, 10, -4 }, { -16995, 10, -4 }, { -16995, 10, -4 }, { 4515, 10, -4 }, { 6784, 10, -4 }, { -1685, 10, -4 }, { -19005, 10, -4 }, { -21275, 10, -4 }, { -12805, 10, -4 }, { -536, 10, -4 }, { -1876, 10, -4 }, { -4145, 10, -4 }, { -12614, 10, -4 }, { -14566, 10, -4 }, { 8861, 10, -4 }, { 4875, 10, -4 }, { -20672, 10, -4 }, { -16686, 10, -4 }, { 8124, 10, -4 }, { 8315, 10, -4 }, { 16784, 10, -4 }, { 14515, 10, -4 }, { -12105, 10, -4 }, { -5905, 10, -4 }, { 295, 10, -4 }, { -37256, 10, -4 }, { 3533, 10, -3 }, { 43149, 10, -4 }, { 39182, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, wavy, wavy }, aid1 { 1, 1, 8, 14, 15, 18, 19, 22 }, aid2 { 14, 21, 9, 15, 18, 21, 25, 29 } } } } } }, 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 { 791, 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 7 }, { 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 '00000371F07A38004000000000000000000000000001200000003040 00000000000048018000001E04100800000F0081D802028982C006088C0201D058008300806508 19008811004CC808263AE0B49984518866D401E8E947BFC8E08F80000000000000008000010000 080000000000000000'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 "6-[[6-(1,1-dimethylpropyl)-3-methoxycarbonyl-4,5,6,7-tetra hydrobenzothiophen-2-yl]carbamoyl]-3,4-dimethyl-cyclohex-3-ene-1-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 "6-[[[3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetr ahydro-1-benzothiophen-2-yl]amino]-oxomethyl]-3,4-dimethyl-1-cyclohex-3-enecar boxylic 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 "6-[[3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetra hydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-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 "6-[[3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetra hydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-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 "6-[[3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetra hydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethyl-cyclohex-3-ene-1-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 "6-[(6-tert-amyl-3-carbomethoxy-4,5,6,7-tetrahydrobenzothio phen-2-yl)carbamoyl]-3,4-dimethyl-cyclohex-3-ene-1-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/C25H35NO5S/c1-7-25(4,5)15-8-9-16-19(12-15)32-22(2 0(16)24(30)31-6)26-21(27)17-10-13(2)14(3)11-18(17)23(28)29/h15,17-18H,7-12H2,1 -6H3,(H,26,27)(H,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PMEJTYIMDWFGBO-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 { 54, 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 "461.22359439" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H35NO5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "461.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C3CC(=C(CC3C(=O)O )C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C3CC(=C(CC3C(=O)O )C)C" }, { 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 { 121, 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 "461.22359439" } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }