PC-Compounds ::= { { id { id cid 19652216 }, 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 }, element { s, s, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 14, 15, 17, 19, 25, 19, 9, 17, 38, 14, 17, 39, 8, 10, 11, 27, 9, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 13, 15, 16, 14, 19, 18, 20, 21, 40, 41, 42, 22, 43, 23, 44, 24, 45, 24, 46, 47, 26, 48, 49, 50, 51, 52 }, order { 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, double, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 32601, 10, -4 }, { 34466, 10, -4 }, { 62633, 10, -4 }, { 57281, 10, -4 }, { 50289, 10, -4 }, { 48479, 10, -4 }, { 48032, 10, -4 }, { 521, 10, -2 }, { 46222, 10, -4 }, { 5391, 10, -3 }, { 38087, 10, -4 }, { 37601, 10, -4 }, { 45691, 10, -4 }, { 42601, 10, -4 }, { 29511, 10, -4 }, { 37601, 10, -4 }, { 44411, 10, -4 }, { 2, 10, 0 }, { 55202, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 37601, 10, -4 }, { 72144, 10, -4 }, { 79575, 10, -4 }, { 4551, 10, -3 }, { 56406, 10, -4 }, { 5724, 10, -3 }, { 41915, 10, -4 }, { 41082, 10, -4 }, { 58926, 10, -4 }, { 57554, 10, -4 }, { 48894, 10, -4 }, { 38735, 10, -4 }, { 31921, 10, -4 }, { 37439, 10, -4 }, { 56455, 10, -4 }, { 54645, 10, -4 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 23571, 10, -4 }, { 5163, 10, -3 }, { 23571, 10, -4 }, { 5163, 10, -3 }, { 37601, 10, -4 }, { 69233, 10, -4 }, { 77029, 10, -4 }, { 83724, 10, -4 }, { 84182, 10, -4 }, { 75426, 10, -4 } }, y { { -7189, 10, -4 }, { 11082, 10, -4 }, { -13099, 10, -4 }, { -29572, 10, -4 }, { 18126, 10, -4 }, { 901, 10, -4 }, { 44488, 10, -4 }, { 35352, 10, -4 }, { 27262, 10, -4 }, { 52578, 10, -4 }, { 45533, 10, -4 }, { -22578, 10, -4 }, { -167, 10, -2 }, { -7189, 10, -4 }, { -167, 10, -2 }, { -32578, 10, -4 }, { 10036, 10, -4 }, { -1979, 10, -3 }, { -1979, 10, -3 }, { -37578, 10, -4 }, { -37578, 10, -4 }, { -47578, 10, -4 }, { -47578, 10, -4 }, { -52578, 10, -4 }, { -16189, 10, -4 }, { -9498, 10, -4 }, { 50152, 10, -4 }, { 30892, 10, -4 }, { 38819, 10, -4 }, { 31722, 10, -4 }, { 23795, 10, -4 }, { 48934, 10, -4 }, { 57594, 10, -4 }, { 56222, 10, -4 }, { 51699, 10, -4 }, { 46181, 10, -4 }, { 39367, 10, -4 }, { 17478, 10, -4 }, { 253, 10, -4 }, { -13894, 10, -4 }, { -21706, 10, -4 }, { -25687, 10, -4 }, { -34478, 10, -4 }, { -34478, 10, -4 }, { -50678, 10, -4 }, { -50678, 10, -4 }, { -58778, 10, -4 }, { -21663, 10, -4 }, { -20006, 10, -4 }, { -14105, 10, -4 }, { -5349, 10, -4 }, { -489, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 12, 12, 13, 16, 16, 20, 21, 22, 23 }, aid2 { 14, 15, 13, 15, 14, 20, 21, 22, 23, 24, 24 } } } } } }, 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 { 467, 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 4 }, { 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 8 }, { 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 '00000371E07B30006000000000000000000000000001200000003000 0000000000000001C000001E04100000000D00E1D806338982C004088C0220D248008300806508 19088891084CC888263AE0B5998631886ED00368E96798C8E08E80000000000000000000000000 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-(isopentylcarbamothioylamino)-5-methyl-4-phenyl-thiophene-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 "5-methyl-2-[[(3-methylbutylamino)-sulfanylidenemethyl]amin o]-4-phenyl-3-thiophenecarboxylic 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 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-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 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-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 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenyl-thiophene-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-(isoamylthiocarbamoylamino)-5-methyl-4-phenyl-thiophene- 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/C20H26N2O2S2/c1-5-24-19(23)17-16(15-9-7-6-8-10-15 )14(4)26-18(17)22-20(25)21-12-11-13(2)3/h6-10,13H,5,11-12H2,1-4H3,(H2,21,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AWDJWAMYMMXSRY-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 { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "390.14357042" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H26N2O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "390.6" }, { 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(SC(=C1C2=CC=CC=C2)C)NC(=S)NCCC(C)C" }, { 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(SC(=C1C2=CC=CC=C2)C)NC(=S)NCCC(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 "2021.10.14" }, value fval { 111, 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 "390.14357042" } }, count { heavy-atom 26, 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 } } }