PC-Compounds ::= { { id { id cid 2952208 }, 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, s, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 16, 19, 19, 19, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 14, 15, 20, 17, 24, 18, 28, 17, 22, 31, 23, 32, 18, 21, 14, 20, 36, 20, 21, 37, 13, 15, 16, 14, 17, 18, 33, 34, 35, 21, 22, 23, 25, 26, 29, 38, 39, 27, 40, 27, 41, 42, 30, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, 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 { { 55211, 10, -4 }, { 45981, 10, -4 }, { 88334, 10, -4 }, { 42478, 10, -4 }, { 82981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 56491, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 68301, 10, -4 }, { 71391, 10, -4 }, { 63301, 10, -4 }, { 58301, 10, -4 }, { 74179, 10, -4 }, { 80902, 10, -4 }, { 52423, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 97844, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 366, 10, -2 }, { 105275, 10, -4 }, { 26655, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 79195, 10, -4 }, { 77823, 10, -4 }, { 69163, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 94933, 10, -4 }, { 10273, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 42173, 10, -4 }, { 34891, 10, -4 }, { 109424, 10, -4 }, { 109883, 10, -4 }, { 101127, 10, -4 }, { 26007, 10, -4 }, { 20489, 10, -4 }, { 27303, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 } }, y { { 19571, 10, -4 }, { 3693, 10, -4 }, { 23172, 10, -4 }, { 36126, 10, -4 }, { 6699, 10, -4 }, { -26307, 10, -4 }, { -26307, 10, -4 }, { 46307, 10, -4 }, { -11307, 10, -4 }, { 3693, 10, -4 }, { -11307, 10, -4 }, { 29081, 10, -4 }, { 19571, 10, -4 }, { 13693, 10, -4 }, { 29081, 10, -4 }, { 37172, 10, -4 }, { 16481, 10, -4 }, { 37172, 10, -4 }, { -26307, 10, -4 }, { -1307, 10, -4 }, { -16307, 10, -4 }, { -31307, 10, -4 }, { -31307, 10, -4 }, { 20082, 10, -4 }, { -41307, 10, -4 }, { -41307, 10, -4 }, { -46307, 10, -4 }, { 44216, 10, -4 }, { 26773, 10, -4 }, { 43171, 10, -4 }, { -31307, 10, -4 }, { -31307, 10, -4 }, { 33527, 10, -4 }, { 42188, 10, -4 }, { 40816, 10, -4 }, { 593, 10, -4 }, { -14407, 10, -4 }, { 14608, 10, -4 }, { 16265, 10, -4 }, { -44407, 10, -4 }, { -44407, 10, -4 }, { -52507, 10, -4 }, { 46934, 10, -4 }, { 50176, 10, -4 }, { 22166, 10, -4 }, { 30922, 10, -4 }, { 31381, 10, -4 }, { 49337, 10, -4 }, { 42523, 10, -4 }, { 37005, 10, -4 }, { -25938, 10, -4 }, { -34407, 10, -4 }, { -36676, 10, -4 }, { -36676, 10, -4 }, { -34407, 10, -4 }, { -25938, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 12, 12, 13, 19, 19, 22, 23, 25, 26 }, aid2 { 14, 15, 13, 15, 14, 22, 23, 25, 26, 27, 27 } } } } } }, 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 { 681, 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 9 }, { 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 10 }, { 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 '00000371E07B38006000000000000000000000000001200000003000 0000000000000001C000001E04100000000C04A1D802338F82C004088C0221D258008308806528 19088811064CC88C273EE4B59B8631E86FE11768E96798FF2E8E80000008000800000000001000 100000000000000000'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 "diethyl 5-[(2,6-dimethoxybenzoyl)carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxy late" }, { 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-[[[[(2,6-dimethoxyphenyl)-oxomethyl]amino]-sulfanylidene methyl]amino]-3-methylthiophene-2,4-dicarboxylic acid diethyl 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 "diethyl 5-[(2,6-dimethoxybenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxyl ate" }, { 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 "diethyl 5-[(2,6-dimethoxybenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxyl ate" }, { 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 "diethyl 5-[(2,6-dimethoxyphenyl)carbonylcarbamothioylamino]-3-methyl-thiophene-2,4-di 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 "5-[(2,6-dimethoxybenzoyl)thiocarbamoylamino]-3-methyl-thio phene-2,4-dicarboxylic acid diethyl 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/C21H24N2O7S2/c1-6-29-19(25)14-11(3)16(20(26)30-7- 2)32-18(14)23-21(31)22-17(24)15-12(27-4)9-8-10-13(15)28-5/h8-10H,6-7H2,1-5H3,( H2,22,23,24,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RGGKGMSXJFTROH-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 { 46, 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 "480.10249346" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H24N2O7S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "480.6" }, { 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(=C1C)C(=O)OCC)NC(=S)NC(=O)C2=C(C=CC=C2OC)OC" }, { 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(=C1C)C(=O)OCC)NC(=S)NC(=O)C2=C(C=CC=C2OC)OC" }, { 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 { 173, 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 "480.10249346" } }, count { heavy-atom 32, 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 } } }