PC-Compound ::= { id { id cid 4173930 }, 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 }, element { s, o, o, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 12, 20, 10, 11, 10, 12, 19, 7, 11, 24, 12, 16, 8, 22, 23, 13, 14, 10, 11, 16, 17, 25, 18, 26, 17, 18, 21, 27, 28, 29, 20, 30, 31, 32, 33, 34 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { 107404, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 107404, 10, -4 }, { 113241, 10, -4 }, { 2, 10, 0 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 75252, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 109331, 10, -4 }, { 119441, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -13047, 10, -4 }, { 15, 10, -1 }, { 15, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { 5, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { 3047, 10, -4 }, { -5, 10, -1 }, { -15, 10, -1 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -62, 10, -2 }, { 112, 10, -2 }, { -131, 10, -2 }, { -131, 10, -2 }, { 31, 10, -2 }, { -212, 10, -2 }, { 8941, 10, -4 }, { -5, 10, -1 }, { -9631, 10, -4 }, { -181, 10, -2 }, { -20369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 4, 6, 6, 8, 8, 9, 9, 13, 14, 15, 15, 19 }, aid2 { 12, 20, 10, 12, 19, 12, 16, 13, 14, 10, 16, 17, 18, 17, 18, 20 } } } } } }, 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 { 545, 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 4 }, { 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 1 }, { 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 3 }, { 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 '00000371C0733000400000000000000000000000000100000000304000 000000000040010000001E04100000000C00C5D804B30083C00008A80221567400821001600200 0988810804C808202A88D9118420086086008888C71080000E4000000000000000800000000000 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 "5-oxo-N-(p-tolylmethyl)thiazolo[3,2-a]pyrimidine-6-carboxami de" }, { 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 "N-[(4-methylphenyl)methyl]-5-oxo-6-thiazolo[3,2-a]pyrimidine carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[(4-methylphenyl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimid ine-6-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[(4-methylphenyl)methyl]-5-oxidanylidene-[1,3]thiazolo[3,2 -a]pyrimidine-6-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-keto-N-(4-methylbenzyl)thiazolo[3,2-a]pyrimidine-6-carboxa mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C15H13N3O2S/c1-10-2-4-11(5-3-10)8-16-13(19)12-9-17- 15-18(14(12)20)6-7-21-15/h2-7,9H,8H2,1H3,(H,16,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "OCVNFITZABIEAU-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 { 21, 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 { 299072848, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C15H13N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 29934762, 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=CC=C(C=C1)CNC(=O)C2=CN=C3N(C2=O)C=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC=C(C=C1)CNC(=O)C2=CN=C3N(C2=O)C=CS3" }, { 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 { 871, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 299072848, 10, -6 } } }, 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 2 } }