PC-Compound ::= { id { id cid 8031181 }, 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, 45 }, element { s, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 12, 17, 9, 13, 18, 21, 18, 19, 22, 25, 17, 19, 36, 19, 20, 37, 10, 14, 15, 11, 26, 27, 12, 16, 13, 28, 29, 30, 31, 32, 33, 34, 35, 17, 18, 22, 38, 39, 40, 41, 42, 23, 24, 43, 25, 44, 45 }, order { single, single, single, single, single, single, double, double, single, single, 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, 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, 45 }, conformers { { x { { 56783, 10, -4 }, { 3, 10, 0 }, { 53211, 10, -4 }, { 69674, 10, -4 }, { 72619, 10, -4 }, { 108497, 10, -4 }, { 72619, 10, -4 }, { 87619, 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 }, { 92619, 10, -4 }, { 56318, 10, -4 }, { 102619, 10, -4 }, { 108497, 10, -4 }, { 118007, 10, -4 }, { 118007, 10, -4 }, { 42646, 10, -4 }, { 34675, 10, -4 }, { 34675, 10, -4 }, { 42646, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 30369, 10, -4 }, { 219, 10, -2 }, { 19631, 10, -4 }, { 75719, 10, -4 }, { 90719, 10, -4 }, { 86793, 10, -4 }, { 93695, 10, -4 }, { 62211, 10, -4 }, { 58244, 10, -4 }, { 50424, 10, -4 }, { 106581, 10, -4 }, { 123023, 10, -4 }, { 123023, 10, -4 } }, y { { -12592, 10, -4 }, { -9545, 10, -4 }, { 2045, 10, -3 }, { 1507, 10, -3 }, { -21866, 10, -4 }, { -13775, 10, -4 }, { -4545, 10, -4 }, { -13205, 10, -4 }, { 455, 10, -4 }, { 5455, 10, -4 }, { 455, 10, -4 }, { -9545, 10, -4 }, { -14545, 10, -4 }, { 455, 10, -4 }, { 9115, 10, -4 }, { 3502, 10, -4 }, { -4545, 10, -4 }, { 13008, 10, -4 }, { -13205, 10, -4 }, { -21866, 10, -4 }, { 29956, 10, -4 }, { -21866, 10, -4 }, { -29956, 10, -4 }, { -26866, 10, -4 }, { -16866, 10, -4 }, { 10204, 10, -4 }, { 10204, 10, -4 }, { -19294, 10, -4 }, { -19294, 10, -4 }, { 6655, 10, -4 }, { 455, 10, -4 }, { -5745, 10, -4 }, { 12215, 10, -4 }, { 14485, 10, -4 }, { 6015, 10, -4 }, { 824, 10, -4 }, { -7836, 10, -4 }, { -23986, 10, -4 }, { -27971, 10, -4 }, { 2803, 10, -3 }, { 35849, 10, -4 }, { 31882, 10, -4 }, { -35852, 10, -4 }, { -3051, 10, -3 }, { -13221, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 11, 11, 16, 22, 23, 24 }, aid2 { 12, 17, 22, 25, 12, 16, 17, 23, 24, 25 } } } } } }, 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 { 515, 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 6 }, { 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 2 }, { 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 5 }, { 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 00000000004801E000001E04100000000C44E1D806338D82C004488C02A8D2D800830880652819 0888918E4CC88E263AE4B5BB8719A8EEC61378E9E7987D1E4E8000000000000000000000000000 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 "methyl 2-(2-furylmethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3- carboxylate" }, { 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-furanylmethylamino)-oxomethyl]amino]-5,5-dimethyl-4,7 -dihydrothieno[2,3-c]pyran-3-carboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "methyl 2-(furan-2-ylmethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran -3-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "methyl 2-(furan-2-ylmethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran -3-carboxylate" }, { 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-furfurylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[ 2,3-c]pyran-3-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C17H20N2O5S/c1-17(2)7-11-12(9-24-17)25-14(13(11)15( 20)22-3)19-16(21)18-8-10-5-4-6-23-10/h4-6H,7-9H2,1-3H3,(H2,18,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "GBDVPKDZKMDIGI-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 { 23, 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 { 364109293, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C17H20N2O5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 3644161, 10, -4 } }, { 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)OC)NC(=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)OC)NC(=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 { 118, 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 { 364109293, 10, -6 } } }, count { heavy-atom 25, 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 7 } }