PC-Compounds ::= { { id { id cid 60793679 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19 }, aid2 { 8, 9, 11, 15, 14, 19, 11, 13, 8, 13, 21, 8, 10, 11, 10, 12, 20, 22, 23, 24, 14, 16, 17, 25, 26, 18, 27, 28, 29, 30, 19, 31, 32 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 70064, 10, -4 }, { 36942, 10, -4 }, { 78725, 10, -4 }, { 42294, 10, -4 }, { 79295, 10, -4 }, { 61974, 10, -4 }, { 53884, 10, -4 }, { 61974, 10, -4 }, { 66974, 10, -4 }, { 56974, 10, -4 }, { 44374, 10, -4 }, { 72852, 10, -4 }, { 70634, 10, -4 }, { 70634, 10, -4 }, { 27431, 10, -4 }, { 62544, 10, -4 }, { 2, 10, 0 }, { 65634, 10, -4 }, { 75634, 10, -4 }, { 5333, 10, -3 }, { 56605, 10, -4 }, { 67836, 10, -4 }, { 76496, 10, -4 }, { 77868, 10, -4 }, { 30342, 10, -4 }, { 22546, 10, -4 }, { 56648, 10, -4 }, { 15851, 10, -4 }, { 15392, 10, -4 }, { 24149, 10, -4 }, { 6199, 10, -3 }, { 79279, 10, -4 } }, y { { -14333, 10, -4 }, { -17934, 10, -4 }, { 22423, 10, -4 }, { -1461, 10, -4 }, { 1545, 10, -4 }, { 1545, 10, -4 }, { -14333, 10, -4 }, { -8455, 10, -4 }, { -23843, 10, -4 }, { -23843, 10, -4 }, { -11243, 10, -4 }, { -31934, 10, -4 }, { 6545, 10, -4 }, { 16545, 10, -4 }, { -14844, 10, -4 }, { 22423, 10, -4 }, { -21535, 10, -4 }, { 31934, 10, -4 }, { 31934, 10, -4 }, { -28859, 10, -4 }, { 4645, 10, -4 }, { -35578, 10, -4 }, { -36949, 10, -4 }, { -28289, 10, -4 }, { -9369, 10, -4 }, { -11027, 10, -4 }, { 20507, 10, -4 }, { -16928, 10, -4 }, { -25684, 10, -4 }, { -26143, 10, -4 }, { 36949, 10, -4 }, { 36949, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 7, 7, 9, 14, 16, 18 }, aid2 { 8, 9, 14, 19, 8, 10, 10, 16, 18, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 35, 10, 1 } }, { 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 '00000371C07238004000000000000000000000000001224000000000 0000000000000001E000001E04100000000C04A1D802328D82C004488C02A9D2D8028308806528 19488819C64CC80E263AE4B5BF8719A8E6C411F8E9C69817020C00000000000000000000000000 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 2-(furan-2-carbonylamino)-5-methyl-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 "2-[[2-furanyl(oxo)methyl]amino]-5-methyl-3-thiophenecarbox ylic 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 2-(furan-2-carbonylamino)-5-methylthiophene-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 2-(furan-2-carbonylamino)-5-methylthiophene-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 2-(furan-2-ylcarbonylamino)-5-methyl-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 "2-(2-furoylamino)-5-methyl-thiophene-3-carboxylic 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/C13H13NO4S/c1-3-17-13(16)9-7-8(2)19-12(9)14-11(15 )10-5-4-6-18-10/h4-7H,3H2,1-2H3,(H,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MTLDQNCKKKSIMJ-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 { 33, 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 "279.05652907" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H13NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "279.31" }, { 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(=C1)C)NC(=O)C2=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(=C1)C)NC(=O)C2=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 { 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 "279.05652907" } }, count { heavy-atom 19, 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 } } }