PC-Compounds ::= { { id { id cid 29678670 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 11, 11, 11, 12, 12, 12, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21 }, aid2 { 9, 10, 13, 19, 15, 20, 13, 14, 9, 14, 25, 8, 10, 11, 9, 13, 12, 22, 23, 24, 26, 27, 28, 15, 16, 17, 18, 20, 29, 30, 31, 32, 21, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 42601, 10, -4 }, { 2894, 10, -3 }, { 75234, 10, -4 }, { 46261, 10, -4 }, { 60554, 10, -4 }, { 55202, 10, -4 }, { 29511, 10, -4 }, { 37601, 10, -4 }, { 45691, 10, -4 }, { 32601, 10, -4 }, { 2, 10, 0 }, { 26723, 10, -4 }, { 37601, 10, -4 }, { 62633, 10, -4 }, { 72144, 10, -4 }, { 80234, 10, -4 }, { 88324, 10, -4 }, { 80234, 10, -4 }, { 2894, 10, -3 }, { 85234, 10, -4 }, { 2028, 10, -3 }, { 21916, 10, -4 }, { 14103, 10, -4 }, { 18084, 10, -4 }, { 5649, 10, -3 }, { 21707, 10, -4 }, { 23079, 10, -4 }, { 31739, 10, -4 }, { 9422, 10, -3 }, { 74034, 10, -4 }, { 80234, 10, -4 }, { 86434, 10, -4 }, { 35046, 10, -4 }, { 31061, 10, -4 }, { 88878, 10, -4 }, { 2338, 10, -3 }, { 14911, 10, -4 }, { 1718, 10, -3 } }, y { { -18649, 10, -4 }, { 11739, 10, -4 }, { -139, 10, -4 }, { 11739, 10, -4 }, { -22521, 10, -4 }, { -6048, 10, -4 }, { -9139, 10, -4 }, { -3261, 10, -4 }, { -9139, 10, -4 }, { -18649, 10, -4 }, { -6048, 10, -4 }, { -26739, 10, -4 }, { 6739, 10, -4 }, { -1274, 10, -3 }, { -965, 10, -3 }, { -15527, 10, -4 }, { -965, 10, -3 }, { -25527, 10, -4 }, { 21739, 10, -4 }, { -139, 10, -4 }, { 26739, 10, -4 }, { -152, 10, -4 }, { -4132, 10, -4 }, { -11945, 10, -4 }, { 16, 10, -4 }, { -23095, 10, -4 }, { -31755, 10, -4 }, { -30384, 10, -4 }, { -11565, 10, -4 }, { -25527, 10, -4 }, { -31727, 10, -4 }, { -25527, 10, -4 }, { 20663, 10, -4 }, { 27565, 10, -4 }, { 4877, 10, -4 }, { 32109, 10, -4 }, { 29839, 10, -4 }, { 2137, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 7, 7, 8, 15, 16, 17 }, aid2 { 9, 10, 15, 20, 8, 10, 9, 16, 17, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 403, 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 5 }, { 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 5 }, { 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 '00000371E07238004000000000000000000000000001224000000000 0000000000000001E000001E04100000000C04A1D802328D82C004488C02A9D2D8028308806528 19088811C64CC80E263AE4B5BF8719A8E6C411F8E9C69817020E80000000000000000000000000 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 "ethyl 4,5-dimethyl-2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate" }, { 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 "4,5-dimethyl-2-[[(3-methyl-2-furanyl)-oxomethyl]amino]-3-t hiophenecarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 4,5-dimethyl-2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 4,5-dimethyl-2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 4,5-dimethyl-2-[(3-methylfuran-2-yl)carbonylamino]thiophene-3-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4,5-dimethyl-2-[(3-methyl-2-furoyl)amino]thiophene-3-carbo xylic acid ethyl 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/C15H17NO4S/c1-5-19-15(18)11-9(3)10(4)21-14(11)16- 13(17)12-8(2)6-7-20-12/h6-7H,5H2,1-4H3,(H,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QPKIVDJUOKGPGN-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 { 41, 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 "307.08782920" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H17NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "307.4" }, { 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)NC(=O)C2=C(C=CO2)C" }, { 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)NC(=O)C2=C(C=CO2)C" }, { 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 { 968, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "307.08782920" } }, count { heavy-atom 21, 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 } } }