PC-Compounds ::= { { id { id cid 17103581 }, 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 }, element { s, s, 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, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 15, 17, 17, 17, 18, 20, 20, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 13, 14, 21, 16, 27, 19, 28, 18, 31, 16, 19, 22, 13, 21, 35, 21, 22, 37, 12, 14, 15, 13, 16, 19, 32, 33, 34, 18, 22, 23, 20, 24, 26, 25, 36, 25, 38, 39, 40, 41, 42, 29, 43, 44, 30, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, 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 }, conformers { { x { { 55211, 10, -4 }, { 45981, 10, -4 }, { 88334, 10, -4 }, { 42478, 10, -4 }, { 2866, 10, -3 }, { 82981, 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 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 52423, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 97844, 10, -4 }, { 366, 10, -2 }, { 105275, 10, -4 }, { 26655, 10, -4 }, { 2, 10, 0 }, { 79195, 10, -4 }, { 77823, 10, -4 }, { 69163, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 94933, 10, -4 }, { 10273, 10, -3 }, { 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 } }, y { { 19571, 10, -4 }, { 3693, 10, -4 }, { 23172, 10, -4 }, { 36126, 10, -4 }, { -26307, 10, -4 }, { 6699, 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 }, { -26307, 10, -4 }, { -31307, 10, -4 }, { 37172, 10, -4 }, { -41307, 10, -4 }, { -1307, 10, -4 }, { -16307, 10, -4 }, { -31307, 10, -4 }, { -46307, 10, -4 }, { -41307, 10, -4 }, { -46307, 10, -4 }, { 20082, 10, -4 }, { 44216, 10, -4 }, { 26773, 10, -4 }, { 43171, 10, -4 }, { -31307, 10, -4 }, { 33527, 10, -4 }, { 42188, 10, -4 }, { 40816, 10, -4 }, { 593, 10, -4 }, { -28207, 10, -4 }, { -14407, 10, -4 }, { -52507, 10, -4 }, { -44407, 10, -4 }, { -40938, 10, -4 }, { -49407, 10, -4 }, { -51676, 10, -4 }, { 14608, 10, -4 }, { 16265, 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 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 11, 12, 17, 17, 18, 20, 23, 24 }, aid2 { 13, 14, 12, 14, 13, 18, 23, 20, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 676, 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 8 }, { 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 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 "2021.05.07" }, value binary '00000371E07B38006000000000000000000000000001200000003000 0000000000000001C000001E04100000000C04A1D802338F82C004088C0221D258008308806528 19088811044CC88C263EE4B59B8631E86EE11368E9E798FF6A8E80000200000800000000040000 100000000000000000'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 "diethyl 5-[(2-methoxy-3-methyl-benzoyl)carbamothioylamino]-3-methyl-thiophene-2,4-dic arboxylate" }, { 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 "5-[[[[(2-methoxy-3-methylphenyl)-oxomethyl]amino]-sulfanyl idenemethyl]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 "2021.05.07" }, value sval "diethyl 5-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicar boxylate" }, { 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 "diethyl 5-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicar boxylate" }, { 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 "diethyl 5-[(2-methoxy-3-methyl-phenyl)carbonylcarbamothioylamino]-3-methyl-thiophene- 2,4-dicarboxylate" }, { 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 "5-[(2-methoxy-3-methyl-benzoyl)thiocarbamoylamino]-3-methy l-thiophene-2,4-dicarboxylic acid diethyl 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/C21H24N2O6S2/c1-6-28-19(25)14-12(4)16(20(26)29-7- 2)31-18(14)23-21(30)22-17(24)13-10-8-9-11(3)15(13)27-5/h8-10H,6-7H2,1-5H3,(H2, 22,23,24,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HTTMJFVSKXROJT-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "464.10757884" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H24N2O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "464.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C2=CC=CC(=C2OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C2=CC=CC(=C2OC)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 { 163, 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 "464.10757884" } }, count { heavy-atom 31, 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 } } }