PC-Compounds ::= { { id { id cid 68518500 }, 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 }, element { cl, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 39, 12, 22, 8, 10, 13, 8, 16, 9, 16, 16, 34, 35, 8, 9, 11, 12, 17, 18, 14, 23, 15, 24, 25, 26, 15, 27, 28, 19, 29, 20, 30, 21, 31, 21, 32, 33, 36, 37, 38 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, 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, 35, 36, 37, 38, 39 }, conformers { { x { { 83549, 10, -4 }, { 14534, 10, -4 }, { 32018, 10, -4 }, { 40678, 10, -4 }, { 32018, 10, -4 }, { 49338, 10, -4 }, { 23358, 10, -4 }, { 32018, 10, -4 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 14418, 10, -4 }, { 14418, 10, -4 }, { 23358, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 40678, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 57998, 10, -4 }, { 49338, 10, -4 }, { 57998, 10, -4 }, { 5932, 10, -4 }, { 1449, 10, -3 }, { 20258, 10, -4 }, { 17988, 10, -4 }, { 26458, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 49338, 10, -4 }, { 35309, 10, -4 }, { 63368, 10, -4 }, { 49338, 10, -4 }, { 63368, 10, -4 }, { 49338, 10, -4 }, { 54708, 10, -4 }, { 9094, 10, -4 }, { 599, 10, -4 }, { 277, 10, -3 }, { 93549, 10, -4 } }, y { { 35967, 10, -4 }, { 66546, 10, -4 }, { 262, 10, -2 }, { 412, 10, -2 }, { 562, 10, -2 }, { 562, 10, -2 }, { 412, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 212, 10, -2 }, { 35853, 10, -4 }, { 56547, 10, -4 }, { 212, 10, -2 }, { 40992, 10, -4 }, { 51408, 10, -4 }, { 512, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 71646, 10, -4 }, { 29654, 10, -4 }, { 26569, 10, -4 }, { 181, 10, -2 }, { 15831, 10, -4 }, { 37871, 10, -4 }, { 54529, 10, -4 }, { 324, 10, -2 }, { 81, 10, -2 }, { 243, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { 624, 10, -2 }, { 531, 10, -2 }, { 76979, 10, -4 }, { 74808, 10, -4 }, { 66313, 10, -4 }, { 35967, 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, 7, 7, 7, 9, 10, 10, 11, 12, 14, 17, 18, 19, 20 }, aid2 { 8, 16, 9, 16, 8, 9, 11, 12, 17, 18, 14, 15, 15, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 334, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07BA0000400000000000000000000000000000000003C60 80000000000000B1F400001E00100000000C0C819E0633F6F7481400A003266264048288292162 A00998202F6C988E2EE2C4F9DB8534286CC013D8E827B0C0100E00000100000210000000020000 042000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-methoxy-N4-methyl-N4-phenyl-quinazoline-2,4-diamine;hydr ochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-methoxy-N4-methyl-N4-phenylquinazoline-2,4-diamine;hydro chloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-methoxy-4-N-methyl-4-N-phenylquinazoline-2 ,4-diamine;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-methoxy-4-N-methyl-4-N-phenylquinazoline-2,4-diamine;hyd rochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-methoxy-N4-methyl-N4-phenyl-quinazoline-2,4-diamine;hydr ochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2-amino-8-methoxy-quinazolin-4-yl)-methyl-phenyl-amine;hy drochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H16N4O.ClH/c1-20(11-7-4-3-5-8-11)15-12-9-6-10- 13(21-2)14(12)18-16(17)19-15;/h3-10H,1-2H3,(H2,17,18,19);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BUBXQIXWTOLHNE-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "316.1090889" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H17ClN4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "316.78" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C1=CC=CC=C1)C2=NC(=NC3=C2C=CC=C3OC)N.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C1=CC=CC=C1)C2=NC(=NC3=C2C=CC=C3OC)N.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 643, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "316.1090889" } }, 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 2, tautomers -1 } } }