PC-Compound ::= { id { id cid 8029738 }, 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 }, 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, 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, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 20, 22, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 13, 18, 10, 14, 19, 38, 19, 20, 23, 26, 21, 18, 20, 37, 21, 22, 41, 11, 15, 16, 12, 27, 28, 13, 17, 14, 29, 30, 31, 35, 36, 32, 33, 34, 18, 19, 21, 23, 39, 40, 24, 25, 42, 26, 43, 44 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 56783, 10, -4 }, { 3, 10, 0 }, { 53211, 10, -4 }, { 69674, 10, -4 }, { 72619, 10, -4 }, { 103551, 10, -4 }, { 92619, 10, -4 }, { 72619, 10, -4 }, { 92619, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 2, 10, 0 }, { 25, 10, -1 }, { 56783, 10, -4 }, { 62619, 10, -4 }, { 59889, 10, -4 }, { 77619, 10, -4 }, { 87619, 10, -4 }, { 102619, 10, -4 }, { 107619, 10, -4 }, { 117564, 10, -4 }, { 119643, 10, -4 }, { 110983, 10, -4 }, { 42646, 10, -4 }, { 34675, 10, -4 }, { 34675, 10, -4 }, { 42646, 10, -4 }, { 2, 10, 0 }, { 30369, 10, -4 }, { 219, 10, -2 }, { 19631, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 75719, 10, -4 }, { 55137, 10, -4 }, { 108445, 10, -4 }, { 101542, 10, -4 }, { 89519, 10, -4 }, { 121713, 10, -4 }, { 125307, 10, -4 }, { 110335, 10, -4 } }, y { { -2588, 10, -4 }, { 459, 10, -4 }, { 30455, 10, -4 }, { 25074, 10, -4 }, { -11861, 10, -4 }, { -29657, 10, -4 }, { 5459, 10, -4 }, { 5459, 10, -4 }, { -11861, 10, -4 }, { 10459, 10, -4 }, { 15459, 10, -4 }, { 10459, 10, -4 }, { 459, 10, -4 }, { -4541, 10, -4 }, { 10459, 10, -4 }, { 1912, 10, -3 }, { 13507, 10, -4 }, { 5459, 10, -4 }, { 23012, 10, -4 }, { -3201, 10, -4 }, { -3201, 10, -4 }, { -11861, 10, -4 }, { -20521, 10, -4 }, { -21567, 10, -4 }, { -31348, 10, -4 }, { -36348, 10, -4 }, { 20209, 10, -4 }, { 20209, 10, -4 }, { -929, 10, -3 }, { -929, 10, -3 }, { 16659, 10, -4 }, { 2222, 10, -3 }, { 24489, 10, -4 }, { 1602, 10, -3 }, { 10459, 10, -4 }, { 4259, 10, -4 }, { 10829, 10, -4 }, { 36348, 10, -4 }, { -9741, 10, -4 }, { -5755, 10, -4 }, { -1723, 10, -3 }, { -16959, 10, -4 }, { -3387, 10, -3 }, { -42514, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 12, 12, 17, 23, 24, 25 }, aid2 { 13, 18, 23, 26, 13, 17, 18, 24, 25, 26 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 584, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07B3800400000000000000000000000000122400000240000 00000000004801E000001E04100800000C44E1D806328D82C006488C02A9D2D800830880652819 0888918E4CC80E663AE4B5BB9759A8E6C611F8F9C7987D1E4E8000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[2-(2-furylmethylamino)-2-oxo-acetyl]amino]-5,5-dimethyl- 4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[2-(2-furanylmethylamino)-1,2-dioxoethyl]amino]-5,5-dimet hyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]-5,5-dimethy l-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[2-(furan-2-ylmethylamino)-2-oxidanylidene-ethanoyl]amino ]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[2-(2-furfurylamino)-2-keto-acetyl]amino]-5,5-dimethyl-4, 7-dihydrothieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C17H18N2O6S/c1-17(2)6-10-11(8-25-17)26-15(12(10)16( 22)23)19-14(21)13(20)18-7-9-4-3-5-24-9/h3-5H,6-8H2,1-2H3,(H,18,20)(H,19,21)(H, 22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "SHJNVEHQPAVXOZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 18, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 378088557, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C17H18N2O6S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 37839962, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=O)C(=O)NCC3=CC=CO3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=O)C(=O)NCC3=CC=CO3)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 146, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 378088557, 10, -6 } } }, count { heavy-atom 26, 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 8 } }