PC-Compounds ::= { { id { id cid 31898740 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 14, 16, 16, 16, 18, 19, 19, 19, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 12, 13, 17, 23, 18, 24, 20, 25, 15, 17, 20, 14, 15, 19, 12, 15, 30, 11, 12, 17, 13, 16, 20, 18, 28, 29, 31, 32, 33, 21, 34, 35, 36, 22, 37, 24, 38, 26, 39, 40, 41, 27, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, 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, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 45823, 10, -4 }, { 32163, 10, -4 }, { 95398, 10, -4 }, { 34013, 10, -4 }, { 63776, 10, -4 }, { 49483, 10, -4 }, { 2, 10, 0 }, { 75366, 10, -4 }, { 58424, 10, -4 }, { 40823, 10, -4 }, { 32733, 10, -4 }, { 48913, 10, -4 }, { 35823, 10, -4 }, { 82797, 10, -4 }, { 65855, 10, -4 }, { 23222, 10, -4 }, { 40823, 10, -4 }, { 92308, 10, -4 }, { 77445, 10, -4 }, { 29945, 10, -4 }, { 100398, 10, -4 }, { 108488, 10, -4 }, { 32163, 10, -4 }, { 105398, 10, -4 }, { 28135, 10, -4 }, { 23503, 10, -4 }, { 32202, 10, -4 }, { 77912, 10, -4 }, { 85708, 10, -4 }, { 59713, 10, -4 }, { 25138, 10, -4 }, { 17326, 10, -4 }, { 21306, 10, -4 }, { 83509, 10, -4 }, { 78734, 10, -4 }, { 7138, 10, -3 }, { 100398, 10, -4 }, { 114385, 10, -4 }, { 38269, 10, -4 }, { 34283, 10, -4 }, { 109042, 10, -4 }, { 23828, 10, -4 }, { 22995, 10, -4 }, { 26603, 10, -4 }, { 18133, 10, -4 }, { 20403, 10, -4 }, { 26538, 10, -4 }, { 34724, 10, -4 }, { 37866, 10, -4 } }, y { { -5469, 10, -4 }, { 2492, 10, -3 }, { 944, 10, -3 }, { -22694, 10, -4 }, { -9341, 10, -4 }, { 2492, 10, -3 }, { -12514, 10, -4 }, { 3531, 10, -4 }, { 7132, 10, -4 }, { 992, 10, -3 }, { 4042, 10, -4 }, { 4042, 10, -4 }, { -5469, 10, -4 }, { -316, 10, -3 }, { 441, 10, -4 }, { 7132, 10, -4 }, { 1992, 10, -3 }, { -7, 10, -3 }, { 13312, 10, -4 }, { -13559, 10, -4 }, { -5948, 10, -4 }, { -7, 10, -3 }, { 3492, 10, -3 }, { 944, 10, -3 }, { -30784, 10, -4 }, { 3992, 10, -3 }, { -3992, 10, -3 }, { -6977, 10, -4 }, { -8635, 10, -4 }, { 13197, 10, -4 }, { 13029, 10, -4 }, { 9048, 10, -4 }, { 1236, 10, -4 }, { 12023, 10, -4 }, { 19377, 10, -4 }, { 14602, 10, -4 }, { -12148, 10, -4 }, { -1986, 10, -4 }, { 33843, 10, -4 }, { 40746, 10, -4 }, { 14456, 10, -4 }, { -26324, 10, -4 }, { -34251, 10, -4 }, { 45289, 10, -4 }, { 4302, 10, -3 }, { 3455, 10, -3 }, { -42442, 10, -4 }, { -45584, 10, -4 }, { -37398, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 10, 10, 11, 18, 21, 22 }, aid2 { 12, 13, 18, 24, 11, 12, 13, 21, 22, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 546, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B38004000000000000000000000000001224000000000 0000000000000001E000001E04100000000C04E1D806338D83C004488C02A8D2D8008308806528 190888118E4CC88E263AE4B5BB8719A8EEC61378E9E698370A0E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diethyl 5-[[2-furylmethyl(methyl)carbamoyl]amino]-3-methyl-thiophene-2,4-dicarboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[[[2-furanylmethyl(methyl)amino]-oxomethyl]amino]-3-meth ylthiophene-2,4-dicarboxylic acid diethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diethyl 5-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-3-methylthiophene-2,4-dicarboxyl ate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diethyl 5-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-3-methylthiophene-2,4-dicarboxyl ate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diethyl 5-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-3-methyl-thiophene-2,4-dicarboxy late" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[[2-furfuryl(methyl)carbamoyl]amino]-3-methyl-thiophene- 2,4-dicarboxylic acid diethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H22N2O6S/c1-5-24-16(21)13-11(3)14(17(22)25-6-2 )27-15(13)19-18(23)20(4)10-12-8-7-9-26-12/h7-9H,5-6,10H2,1-4H3,(H,19,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HXPYIMZTUYKMLS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 34, 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 "394.11985760" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H22N2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "394.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)N(C)CC2=CC=CO2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)N(C)CC2=CC=CO2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 126, 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 "394.11985760" } }, count { heavy-atom 27, 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 } } }