PC-Compounds ::= { { id { id cid 50986966 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { cl, o, o, o, n, n, n, n, n, n, c, c, 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, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 59, value 1 } } }, bonds { aid1 { 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 16, 23, 31, 25, 32, 11, 12, 15, 13, 14, 16, 15, 17, 16, 20, 41, 15, 19, 19, 45, 46, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 18, 21, 19, 22, 24, 26, 23, 42, 25, 43, 25, 27, 28, 29, 44, 30, 47, 48, 49, 50, 30, 51, 52, 53, 54, 55, 56, 57, 58 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 61337, 10, -4 }, { 92663, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 66682, 10, -4 }, { 84003, 10, -4 }, { 49362, 10, -4 }, { 101324, 10, -4 }, { 58022, 10, -4 }, { 49362, 10, -4 }, { 66682, 10, -4 }, { 75343, 10, -4 }, { 75343, 10, -4 }, { 84003, 10, -4 }, { 58022, 10, -4 }, { 92663, 10, -4 }, { 40702, 10, -4 }, { 40702, 10, -4 }, { 49362, 10, -4 }, { 109984, 10, -4 }, { 31762, 10, -4 }, { 31762, 10, -4 }, { 22702, 10, -4 }, { 118644, 10, -4 }, { 22702, 10, -4 }, { 109984, 10, -4 }, { 127304, 10, -4 }, { 118644, 10, -4 }, { 118644, 10, -4 }, { 127304, 10, -4 }, { 14099, 10, -4 }, { 5381, 10, -4 }, { 64562, 10, -4 }, { 60577, 10, -4 }, { 71358, 10, -4 }, { 79328, 10, -4 }, { 79328, 10, -4 }, { 71358, 10, -4 }, { 86124, 10, -4 }, { 90109, 10, -4 }, { 101324, 10, -4 }, { 31834, 10, -4 }, { 31834, 10, -4 }, { 104614, 10, -4 }, { 54731, 10, -4 }, { 43993, 10, -4 }, { 132674, 10, -4 }, { 112444, 10, -4 }, { 118644, 10, -4 }, { 124844, 10, -4 }, { 118644, 10, -4 }, { 132674, 10, -4 }, { 20299, 10, -4 }, { 14123, 10, -4 }, { 7899, 10, -4 }, { 8461, 10, -4 }, { 0, 10, 0 }, { 2302, 10, -4 }, { 71337, 10, -4 } }, y { { 0, 10, 0 }, { 83253, 10, -4 }, { 58494, 10, -4 }, { 38012, 10, -4 }, { 58253, 10, -4 }, { 68253, 10, -4 }, { 58253, 10, -4 }, { 68253, 10, -4 }, { 43253, 10, -4 }, { 28253, 10, -4 }, { 68253, 10, -4 }, { 53253, 10, -4 }, { 73253, 10, -4 }, { 58253, 10, -4 }, { 53253, 10, -4 }, { 73253, 10, -4 }, { 53253, 10, -4 }, { 43253, 10, -4 }, { 38253, 10, -4 }, { 73253, 10, -4 }, { 586, 10, -2 }, { 37906, 10, -4 }, { 53461, 10, -4 }, { 68253, 10, -4 }, { 43045, 10, -4 }, { 83253, 10, -4 }, { 73253, 10, -4 }, { 58253, 10, -4 }, { 88253, 10, -4 }, { 83253, 10, -4 }, { 68494, 10, -4 }, { 42978, 10, -4 }, { 74079, 10, -4 }, { 67176, 10, -4 }, { 48504, 10, -4 }, { 48504, 10, -4 }, { 78002, 10, -4 }, { 78002, 10, -4 }, { 52427, 10, -4 }, { 5933, 10, -3 }, { 62053, 10, -4 }, { 64799, 10, -4 }, { 31707, 10, -4 }, { 86353, 10, -4 }, { 25153, 10, -4 }, { 25153, 10, -4 }, { 70153, 10, -4 }, { 58253, 10, -4 }, { 52053, 10, -4 }, { 58253, 10, -4 }, { 94453, 10, -4 }, { 86353, 10, -4 }, { 68471, 10, -4 }, { 74694, 10, -4 }, { 68518, 10, -4 }, { 48359, 10, -4 }, { 46057, 10, -4 }, { 37597, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 17, 17, 18, 18, 20, 20, 21, 22, 23, 24, 26, 27, 29 }, aid2 { 15, 17, 15, 19, 18, 21, 19, 22, 24, 26, 23, 25, 25, 27, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 602, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB0000400000000000000000000000000000000003C78 81000000000000B1F400001E00100000000C0CC19E0633F6F7C81400A803266274008288292122 A00998203EEC988D6EA2C4F9DB94342A6ED61BCAE827B0D0130E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-N-(o-tolyl)piper azine-1-carboxamide;hydron;chloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-N-(2-methylphenyl )-1-piperazinecarboxamide;hydron;chloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-methy lphenyl)piperazine-1-carboxamide;hydron;chloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-methylphenyl )piperazine-1-carboxamide;hydron;chloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-N-(2-methylphen yl)piperazine-1-carboxamide;hydron;chloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-N-(o-tolyl)piper azine-1-carboxamide;hydron;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H26N6O3.ClH/c1-14-6-4-5-7-16(14)25-22(29)28-10 -8-27(9-11-28)21-24-17-13-19(31-3)18(30-2)12-15(17)20(23)26-21;/h4-7,12-13H,8- 11H2,1-3H3,(H,25,29)(H2,23,24,26);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QYELEQHIJCYOPN-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "458.1833164" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H27ClN6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "458.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[H+].CC1=CC=CC=C1NC(=O)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N) OC)OC.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[H+].CC1=CC=CC=C1NC(=O)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N) OC)OC.[Cl-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "458.1833164" } }, count { heavy-atom 32, 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 3, tautomers -1 } } }