PC-Compounds ::= { { id { id cid 28860803 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 15, 15, 15, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 12, 14, 16, 32, 16, 18, 21, 17, 10, 11, 15, 14, 17, 31, 9, 10, 22, 23, 12, 13, 24, 25, 12, 26, 27, 14, 16, 28, 29, 30, 18, 19, 20, 33, 21, 34, 35 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 55443, 10, -4 }, { 51871, 10, -4 }, { 68335, 10, -4 }, { 92157, 10, -4 }, { 71279, 10, -4 }, { 2866, 10, -3 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 2, 10, 0 }, { 5855, 10, -3 }, { 76279, 10, -4 }, { 86279, 10, -4 }, { 92157, 10, -4 }, { 101667, 10, -4 }, { 101667, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 74379, 10, -4 }, { 53797, 10, -4 }, { 90241, 10, -4 }, { 106683, 10, -4 }, { 106683, 10, -4 } }, y { { -14832, 10, -4 }, { 18211, 10, -4 }, { 12831, 10, -4 }, { -23535, 10, -4 }, { -24105, 10, -4 }, { -11784, 10, -4 }, { -6784, 10, -4 }, { 3216, 10, -4 }, { -1784, 10, -4 }, { -1784, 10, -4 }, { -16784, 10, -4 }, { -11784, 10, -4 }, { 1263, 10, -4 }, { -6784, 10, -4 }, { -16784, 10, -4 }, { 10768, 10, -4 }, { -15444, 10, -4 }, { -15444, 10, -4 }, { -7354, 10, -4 }, { -10444, 10, -4 }, { -20444, 10, -4 }, { 7965, 10, -4 }, { 7965, 10, -4 }, { 4042, 10, -4 }, { -2861, 10, -4 }, { -21534, 10, -4 }, { -21534, 10, -4 }, { -11415, 10, -4 }, { -19884, 10, -4 }, { -22154, 10, -4 }, { -1415, 10, -4 }, { 24105, 10, -4 }, { -1458, 10, -4 }, { -68, 10, -2 }, { -24089, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 9, 9, 13, 18, 19, 20 }, aid2 { 12, 14, 18, 21, 12, 13, 14, 19, 20, 21 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 433, 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 6 }, { 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 3 }, { 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 '00000371C07338004000000000000000000000000001224000002C00 0000000000005801E000001E04100800000C04E1D806328D83C006488C02A9D2D8028308806528 19088811CE4CC80E263AE4B5BF8759A8E6C411F8F9C69817020E80000000000000000000000000 000000000000000000'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 "2-(furan-2-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2 ,3-c]pyridine-3-carboxylic acid" }, { 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 "2-[[2-furanyl(oxo)methyl]amino]-6-methyl-5,7-dihydro-4H-th ieno[2,3-c]pyridine-3-carboxylic acid" }, { 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 "2-(furan-2-carbonylamino)-6-methyl-5,7-dihydro-4H-t hieno[2,3-c]pyridine-3-carboxylic acid" }, { 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 "2-(furan-2-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2 ,3-c]pyridine-3-carboxylic acid" }, { 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 "2-(furan-2-ylcarbonylamino)-6-methyl-5,7-dihydro-4H-thieno [2,3-c]pyridine-3-carboxylic acid" }, { 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 "2-(2-furoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyr idine-3-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H14N2O4S/c1-16-5-4-8-10(7-16)21-13(11(8)14(18) 19)15-12(17)9-3-2-6-20-9/h2-3,6H,4-5,7H2,1H3,(H,15,17)(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AKICNSRSGPNGQI-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 { -1, 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 "306.06742811" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H14N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "306.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCC2=C(C1)SC(=C2C(=O)O)NC(=O)C3=CC=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCC2=C(C1)SC(=C2C(=O)O)NC(=O)C3=CC=CO3" }, { 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 { 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 "306.06742811" } }, 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 } } }