PC-Compounds ::= { { id { id cid 4297558 }, 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 }, element { s, s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 24, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 15, 21, 23, 22, 24, 22, 26, 27, 30, 21, 23, 49, 23, 26, 52, 10, 11, 12, 31, 14, 17, 18, 13, 32, 33, 15, 34, 35, 16, 36, 37, 20, 38, 39, 16, 19, 40, 41, 42, 43, 44, 45, 21, 22, 46, 47, 48, 25, 50, 51, 53, 54, 55, 27, 28, 29, 56, 30, 57, 58 }, order { single, single, double, single, single, double, double, single, single, single, single, single, 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, double, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 12, below 31, 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 }, conformers { { x { { 72764, 10, -4 }, { 886, 10, -2 }, { 69192, 10, -4 }, { 85655, 10, -4 }, { 1036, 10, -2 }, { 124477, 10, -4 }, { 886, 10, -2 }, { 1036, 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 }, { 2, 10, 0 }, { 786, 10, -2 }, { 7587, 10, -3 }, { 936, 10, -2 }, { 72298, 10, -4 }, { 6562, 10, -3 }, { 1086, 10, -2 }, { 1186, 10, -2 }, { 124477, 10, -4 }, { 133988, 10, -4 }, { 133988, 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 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 917, 10, -2 }, { 77768, 10, -4 }, { 76124, 10, -4 }, { 1067, 10, -2 }, { 70234, 10, -4 }, { 61479, 10, -4 }, { 61005, 10, -4 }, { 122562, 10, -4 }, { 139004, 10, -4 }, { 139004, 10, -4 } }, y { { -16029, 10, -4 }, { -25302, 10, -4 }, { 17014, 10, -4 }, { 11633, 10, -4 }, { -33962, 10, -4 }, { -17212, 10, -4 }, { -7982, 10, -4 }, { -16642, 10, -4 }, { -12982, 10, -4 }, { -17982, 10, -4 }, { -2982, 10, -4 }, { -17982, 10, -4 }, { 2018, 10, -4 }, { -22982, 10, -4 }, { -12982, 10, -4 }, { -2982, 10, -4 }, { -9321, 10, -4 }, { -26642, 10, -4 }, { 66, 10, -4 }, { -17982, 10, -4 }, { -7982, 10, -4 }, { 9571, 10, -4 }, { -16642, 10, -4 }, { 26519, 10, -4 }, { 33962, 10, -4 }, { -25302, 10, -4 }, { -25302, 10, -4 }, { -33392, 10, -4 }, { -30302, 10, -4 }, { -20302, 10, -4 }, { -9882, 10, -4 }, { 2845, 10, -4 }, { -4058, 10, -4 }, { -22731, 10, -4 }, { -22731, 10, -4 }, { 6768, 10, -4 }, { 6768, 10, -4 }, { -27731, 10, -4 }, { -27731, 10, -4 }, { -6221, 10, -4 }, { -3952, 10, -4 }, { -12421, 10, -4 }, { -29742, 10, -4 }, { -32011, 10, -4 }, { -23542, 10, -4 }, { -12612, 10, -4 }, { -14882, 10, -4 }, { -23351, 10, -4 }, { -2612, 10, -4 }, { 23599, 10, -4 }, { 31398, 10, -4 }, { -11272, 10, -4 }, { 38103, 10, -4 }, { 38577, 10, -4 }, { 29822, 10, -4 }, { -39289, 10, -4 }, { -33946, 10, -4 }, { -16658, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 9, 15, 16, 19, 27, 28, 29 }, aid2 { 15, 21, 27, 30, 10, 16, 19, 21, 28, 29, 30 } } } } } }, 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 { 657, 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 '00000371E07B38006000000000000000000000000001224000003000 0000000000004801E000001E04100000000F04A1D802338D82C004488C02A9D2D8028308806528 19088811C64CC88E263AE4B5BF8719A8EEC11378E9E798DFE28F80000000000000008000010000 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 "ethyl 6-(1,1-dimethylpropyl)-2-(furan-2-carbonylcarbamothioylamino)-4,5,6,7-tetrahy drobenzothiophene-3-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[[[2-furanyl(oxo)methyl]amino]-sulfanylidenemethyl]amin o]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-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 "2021.05.07" }, value sval "ethyl 2-(furan-2-carbonylcarbamothioylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahy dro-1-benzothiophene-3-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethyl 2-(furan-2-carbonylcarbamothioylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahy dro-1-benzothiophene-3-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethyl 2-(furan-2-ylcarbonylcarbamothioylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetra hydro-1-benzothiophene-3-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-tert-amyl-2-(2-furoylthiocarbamoylamino)-4,5,6,7-tetrahy drobenzothiophene-3-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H28N2O4S2/c1-5-22(3,4)13-9-10-14-16(12-13)30-1 9(17(14)20(26)27-6-2)24-21(29)23-18(25)15-8-7-11-28-15/h7-8,11,13H,5-6,9-10,12 H2,1-4H3,(H2,23,24,25,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CPOPREFCRHBBJT-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 { 65, 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 "448.14904973" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H28N2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "448.6" }, { 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)OCC)NC(=S)NC(=O)C3=CC=CO3" }, { 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)OCC)NC(=S)NC(=O)C3=CC=CO3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 141, 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 "448.14904973" } }, count { heavy-atom 30, 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 -1 } } }