PC-Compound ::= { id { id cid 63715 }, 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 }, element { cl, cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21 }, aid2 { 18, 35, 9, 6, 7, 9, 7, 11, 10, 12, 15, 9, 11, 13, 14, 17, 16, 18, 22, 20, 23, 19, 24, 25, 26, 27, 21, 28, 29, 30, 31, 19, 32, 21, 33, 34 }, order { single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 1403, 10, -3 }, { 31014, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 5761, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 5761, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 66671, 10, -4 }, { 66671, 10, -4 }, { 28059, 10, -4 }, { 57538, 10, -4 }, { 0, 10, 0 }, { 2579, 10, -3 }, { 1732, 10, -3 }, { 1959, 10, -3 }, { 57538, 10, -4 }, { 2023, 10, -3 }, { 1403, 10, -3 }, { 783, 10, -3 }, { 0, 10, 0 }, { 72028, 10, -4 }, { 72028, 10, -4 }, { 41014, 10, -4 } }, y { { 0, 10, 0 }, { 71735, 10, -4 }, { 15, 10, -1 }, { 3, 10, 0 }, { 45, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 3, 10, 0 }, { 25, 10, -1 }, { 3, 10, 0 }, { 4, 10, 0 }, { 15, 10, -1 }, { 24653, 10, -4 }, { 25, 10, -1 }, { 45, 10, -1 }, { 45347, 10, -4 }, { 4, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 29792, 10, -4 }, { 40208, 10, -4 }, { 119, 10, -2 }, { 18454, 10, -4 }, { 281, 10, -2 }, { 50369, 10, -4 }, { 481, 10, -2 }, { 39631, 10, -4 }, { 51546, 10, -4 }, { 4, 10, 0 }, { 462, 10, -2 }, { 4, 10, 0 }, { 119, 10, -2 }, { 26671, 10, -4 }, { 43329, 10, -4 }, { 71735, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 8, 8, 8, 10, 11, 12, 13, 14, 16, 18, 20 }, aid2 { 7, 9, 7, 11, 10, 12, 9, 11, 13, 14, 16, 18, 20, 19, 21, 19, 21 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 423, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371C07B2000060000000000000000000000000000000000306080 000000000000814000001E02000000000C0A81982033C083000000A80227727400820001250700 0988011066C808203AC1DF91842188608400C8C9C71888008E0400000002020000080000000404 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-(5-chloro-2-methyl-phenyl)-2-methyl-quinazolin-4-one;hydro chloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-(5-chloro-2-methylphenyl)-2-methyl-4-quinazolinone;hydroch loride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-(5-chloro-2-methylphenyl)-2-methylquinazolin-4-one;hydroch loride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-(5-chloranyl-2-methyl-phenyl)-2-methyl-quinazolin-4-one;hy drochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-(5-chloro-2-methyl-phenyl)-2-methyl-quinazolin-4-one;hydro chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C16H13ClN2O.ClH/c1-10-7-8-12(17)9-15(10)19-11(2)18- 14-6-4-3-5-13(14)16(19)20;/h3-9H,1-2H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "OGQNWLHXZYMXQE-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 320048318, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C16H14Cl2N2O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 32120116, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(C=C(C=C1)Cl)N2C(=NC3=CC=CC=C3C2=O)C.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(C=C(C=C1)Cl)N2C(=NC3=CC=CC=C3C2=O)C.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 327, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 320048318, 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 2, tautomers 5 } }