PC-Compounds ::= { { id { id cid 63114029 }, 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 }, element { s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 12, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21 }, aid2 { 10, 11, 15, 21, 13, 18, 37, 18, 12, 13, 17, 10, 13, 24, 9, 11, 14, 10, 18, 16, 15, 22, 23, 25, 26, 27, 19, 28, 29, 30, 31, 32, 33, 20, 34, 21, 35, 36 }, order { single, single, single, single, double, single, single, 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, 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, 33, 34, 35, 36, 37 }, conformers { { x { { 42601, 10, -4 }, { 92176, 10, -4 }, { 60554, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 72144, 10, -4 }, { 55202, 10, -4 }, { 29511, 10, -4 }, { 37601, 10, -4 }, { 45691, 10, -4 }, { 32601, 10, -4 }, { 79575, 10, -4 }, { 62633, 10, -4 }, { 2, 10, 0 }, { 89086, 10, -4 }, { 26723, 10, -4 }, { 74223, 10, -4 }, { 37601, 10, -4 }, { 97176, 10, -4 }, { 105266, 10, -4 }, { 102176, 10, -4 }, { 74689, 10, -4 }, { 82486, 10, -4 }, { 5649, 10, -3 }, { 21916, 10, -4 }, { 14103, 10, -4 }, { 18084, 10, -4 }, { 21707, 10, -4 }, { 23079, 10, -4 }, { 31739, 10, -4 }, { 80287, 10, -4 }, { 75512, 10, -4 }, { 68158, 10, -4 }, { 97176, 10, -4 }, { 111162, 10, -4 }, { 10582, 10, -3 }, { 2894, 10, -3 } }, y { { -14249, 10, -4 }, { 66, 10, -3 }, { -18121, 10, -4 }, { 16139, 10, -4 }, { 16139, 10, -4 }, { -525, 10, -3 }, { -1648, 10, -4 }, { -4739, 10, -4 }, { 1139, 10, -4 }, { -4739, 10, -4 }, { -14249, 10, -4 }, { -11941, 10, -4 }, { -834, 10, -3 }, { -1648, 10, -4 }, { -8851, 10, -4 }, { -22339, 10, -4 }, { 4532, 10, -4 }, { 11139, 10, -4 }, { -14728, 10, -4 }, { -8851, 10, -4 }, { 66, 10, -3 }, { -15758, 10, -4 }, { -17415, 10, -4 }, { 4416, 10, -4 }, { 4248, 10, -4 }, { 268, 10, -4 }, { -7545, 10, -4 }, { -18695, 10, -4 }, { -27355, 10, -4 }, { -25984, 10, -4 }, { 3243, 10, -4 }, { 10596, 10, -4 }, { 5821, 10, -4 }, { -20928, 10, -4 }, { -10767, 10, -4 }, { 5676, 10, -4 }, { 22339, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 8, 8, 9, 15, 19, 20 }, aid2 { 10, 11, 15, 21, 9, 11, 10, 19, 20, 21 } } } } } }, 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 { 406, 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 2 }, { 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 4 }, { 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 '00000371E07338004000000000000000000000000001224000000000 0000000000000001E000001E04100800000C04E1D806338D83C006488C02A8D2D8008308806528 190888118E4CC88E263AE4B5BB8759A8EEC61378F9E69811020E80000000000000000000000000 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 "2-[[2-furylmethyl(methyl)carbamoyl]amino]-4,5-dimethyl-thi ophene-3-carboxylic acid" }, { 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-furanylmethyl(methyl)amino]-oxomethyl]amino]-4,5-di methyl-3-thiophenecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-4,5-dimethylt hiophene-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-4,5-dimethylt hiophene-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-4,5-dimethyl- thiophene-3-carboxylic acid" }, { 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-furfuryl(methyl)carbamoyl]amino]-4,5-dimethyl-3-then oic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H16N2O4S/c1-8-9(2)21-12(11(8)13(17)18)15-14(19 )16(3)7-10-5-4-6-20-10/h4-6H,7H2,1-3H3,(H,15,19)(H,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZDORBRRCSIVZCV-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 { 26, 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 "308.08307817" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H16N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "308.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(SC(=C1C(=O)O)NC(=O)N(C)CC2=CC=CO2)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(SC(=C1C(=O)O)NC(=O)N(C)CC2=CC=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 { 111, 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 "308.08307817" } }, 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 } } }