PC-Compound ::= { id { id cid 1193198 }, 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 }, element { cl, cl, cl, s, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 21, 21, 22 }, aid2 { 18, 19, 20, 12, 13, 11, 10, 11, 15, 12, 15, 9, 11, 12, 13, 16, 14, 23, 24, 17, 18, 19, 25, 26, 27, 28, 29, 30, 31, 20, 21, 22, 22, 32, 33 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, 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 }, conformers { { x { { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 90084, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 90084, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 9592, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 93191, 10, -4 }, { 10592, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 57932, 10, -4 }, { 99084, 10, -4 }, { 95117, 10, -4 }, { 87297, 10, -4 }, { 10592, 10, -3 }, { 11212, 10, -3 }, { 10592, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { 15, 10, -1 }, { -15, 10, -1 }, { 5, 10, -1 }, { -13047, 10, -4 }, { 15, 10, -1 }, { 0, 10, 0 }, { -15, 10, -1 }, { 0, 10, 0 }, { 3047, 10, -4 }, { 5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { 0, 10, 0 }, { -1, 10, 0 }, { 12552, 10, -4 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -131, 10, -2 }, { 10626, 10, -4 }, { 18446, 10, -4 }, { 14479, 10, -4 }, { -112, 10, -2 }, { -5, 10, -1 }, { 12, 10, -2 }, { -212, 10, -2 }, { -131, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 7, 7, 8, 8, 8, 9, 14, 14, 18, 19, 20, 21 }, aid2 { 12, 13, 11, 15, 12, 15, 9, 11, 12, 13, 18, 19, 20, 21, 22, 22 } } } } } }, 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 { 478, 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 3 }, { 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 2 }, { 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 '00000371C0732000460000000000000000000000000120000000304000 00000000004001C000001E06000000000C02C1D824338183000008AC0221537400830081640D10 098A510846C808203AA1DE91842188608600A8C9471880000E8000102000810004000020400102 0008000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "5,6-dimethyl-3-[(2,3,6-trichlorophenyl)methyl]thieno[2,3-d]p yrimidin-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 "5,6-dimethyl-3-[(2,3,6-trichlorophenyl)methyl]-4-thieno[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 "5,6-dimethyl-3-[(2,3,6-trichlorophenyl)methyl]thieno[2,3-d]p yrimidin-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 "5,6-dimethyl-3-[[2,3,6-tris(chloranyl)phenyl]methyl]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 "5,6-dimethyl-3-(2,3,6-trichlorobenzyl)thieno[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/C15H11Cl3N2OS/c1-7-8(2)22-14-12(7)15(21)20(6-19-14) 5-9-10(16)3-4-11(17)13(9)18/h3-4,6H,5H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "CYCLXMJXQPKMBB-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 371965767, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C15H11Cl3N2OS" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 37368464, 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)CC3=C(C=CC(=C3Cl)Cl)Cl)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)CC3=C(C=CC(=C3Cl)Cl)Cl)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 { 609, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 371965767, 10, -6 } } }, count { heavy-atom 22, 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 } }