PC-Compound ::= { id { id cid 3632508 }, 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, 46, 47, 48 }, element { s, s, o, o, n, n, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 12, 15, 16, 18, 8, 17, 15, 17, 19, 15, 16, 8, 9, 10, 11, 12, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 14, 16, 17, 18, 20, 21, 22, 23, 38, 39, 40, 41, 42, 43, 24, 44, 25, 45, 26, 46, 26, 47, 48 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, 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, 46, 47, 48 }, conformers { { x { { 3866, 10, -3 }, { 74103, 10, -4 }, { 2134, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 3866, 10, -3 }, { 64641, 10, -4 }, { 74103, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 79939, 10, -4 }, { 3866, 10, -3 }, { 7721, 10, -3 }, { 89939, 10, -4 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 2134, 10, -3 }, { 238, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 4, 10, 0 }, { 462, 10, -2 }, { 4, 10, 0 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 83103, 10, -4 }, { 79136, 10, -4 }, { 71317, 10, -4 }, { 89939, 10, -4 }, { 96139, 10, -4 }, { 89939, 10, -4 }, { 4403, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 1597, 10, -3 }, { 1597, 10, -3 } }, y { { 0, 10, 0 }, { 1953, 10, -4 }, { -1, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { -25, 10, -1 }, { -15, 10, -1 }, { -35, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { 15, 10, -1 }, { 18047, 10, -4 }, { 5, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 27553, 10, -4 }, { 1, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 3, 10, 0 }, { -35, 10, -1 }, { -412, 10, -2 }, { -35, 10, -1 }, { -188, 10, -2 }, { -25, 10, -1 }, { -312, 10, -2 }, { -312, 10, -2 }, { -25, 10, -1 }, { -188, 10, -2 }, { -15826, 10, -4 }, { -8923, 10, -4 }, { 25626, 10, -4 }, { 33446, 10, -4 }, { 29479, 10, -4 }, { 38, 10, -2 }, { 1, 10, 0 }, { 162, 10, -2 }, { 331, 10, -2 }, { 88, 10, -2 }, { 412, 10, -2 }, { 169, 10, -2 }, { 331, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 6, 6, 13, 13, 13, 14, 19, 19, 22, 23, 24, 25 }, aid2 { 16, 18, 15, 17, 15, 16, 14, 16, 17, 18, 22, 23, 24, 25, 26, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 593, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07B3000600000000000000000000000000120000000304000 00000000004001C000001E04000000000E0C85D800B3C183000008AC02A5527400831081650A10 0988110064C808203AE0DD91842188608400E8C9471800000F8000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(3,3-dimethyl-2-oxo-butyl)sulfanyl-5,6-dimethyl-3-phenyl-t hieno[2,3-d]pyrimidin-4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[(3,3-dimethyl-2-oxobutyl)thio]-5,6-dimethyl-3-phenyl-4-th ieno[2,3-d]pyrimidinone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(3,3-dimethyl-2-oxobutyl)sulfanyl-5,6-dimethyl-3-phenylthi eno[2,3-d]pyrimidin-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(3,3-dimethyl-2-oxidanylidene-butyl)sulfanyl-5,6-dimethyl- 3-phenyl-thieno[2,3-d]pyrimidin-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[(2-keto-3,3-dimethyl-butyl)thio]-5,6-dimethyl-3-phenyl-th ieno[2,3-d]pyrimidin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C20H22N2O2S2/c1-12-13(2)26-17-16(12)18(24)22(14-9-7 -6-8-10-14)19(21-17)25-11-15(23)20(3,4)5/h6-10H,11H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "PZGRBVIUGDSIKT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 53, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 38611227, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C20H22N2O2S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 38653088, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=C(SC2=C1C(=O)N(C(=N2)SCC(=O)C(C)(C)C)C3=CC=CC=C3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=C(SC2=C1C(=O)N(C(=N2)SCC(=O)C(C)(C)C)C3=CC=CC=C3)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 38611227, 10, -5 } } }, 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 2 } }