PC-Compounds ::= { { id { id cid 68723969 }, 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 }, element { cl, f, f, f, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 56, 11, 11, 32, 23, 30, 24, 31, 14, 15, 16, 16, 17, 16, 18, 17, 22, 41, 12, 13, 14, 33, 34, 15, 35, 36, 37, 38, 39, 40, 19, 19, 21, 20, 23, 42, 24, 43, 25, 44, 45, 24, 26, 27, 28, 46, 29, 47, 32, 48, 32, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { 42002, 10, -4 }, { 89003, 10, -4 }, { 94003, 10, -4 }, { 58022, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 66682, 10, -4 }, { 58022, 10, -4 }, { 49362, 10, -4 }, { 49362, 10, -4 }, { 84003, 10, -4 }, { 84003, 10, -4 }, { 75343, 10, -4 }, { 75343, 10, -4 }, { 66682, 10, -4 }, { 58022, 10, -4 }, { 49362, 10, -4 }, { 40702, 10, -4 }, { 40702, 10, -4 }, { 31762, 10, -4 }, { 31762, 10, -4 }, { 58022, 10, -4 }, { 22702, 10, -4 }, { 22702, 10, -4 }, { 58022, 10, -4 }, { 49362, 10, -4 }, { 66682, 10, -4 }, { 49362, 10, -4 }, { 66682, 10, -4 }, { 5381, 10, -4 }, { 14099, 10, -4 }, { 58022, 10, -4 }, { 86124, 10, -4 }, { 90109, 10, -4 }, { 79328, 10, -4 }, { 71358, 10, -4 }, { 71358, 10, -4 }, { 79328, 10, -4 }, { 64562, 10, -4 }, { 60577, 10, -4 }, { 43993, 10, -4 }, { 31834, 10, -4 }, { 31834, 10, -4 }, { 64128, 10, -4 }, { 60143, 10, -4 }, { 43993, 10, -4 }, { 72052, 10, -4 }, { 43993, 10, -4 }, { 72052, 10, -4 }, { 8461, 10, -4 }, { 0, 10, 0 }, { 2302, 10, -4 }, { 20299, 10, -4 }, { 14123, 10, -4 }, { 7899, 10, -4 }, { 52002, 10, -4 } }, y { { 0, 10, 0 }, { 118813, 10, -4 }, { 110153, 10, -4 }, { 25153, 10, -4 }, { 79912, 10, -4 }, { 100395, 10, -4 }, { 100153, 10, -4 }, { 85153, 10, -4 }, { 100153, 10, -4 }, { 70153, 10, -4 }, { 110153, 10, -4 }, { 100153, 10, -4 }, { 115153, 10, -4 }, { 95153, 10, -4 }, { 110153, 10, -4 }, { 95153, 10, -4 }, { 80153, 10, -4 }, { 95153, 10, -4 }, { 85153, 10, -4 }, { 79806, 10, -4 }, { 1005, 10, -2 }, { 65153, 10, -4 }, { 84945, 10, -4 }, { 95361, 10, -4 }, { 55153, 10, -4 }, { 50153, 10, -4 }, { 50153, 10, -4 }, { 40153, 10, -4 }, { 40153, 10, -4 }, { 84878, 10, -4 }, { 110394, 10, -4 }, { 35153, 10, -4 }, { 94327, 10, -4 }, { 10123, 10, -3 }, { 119903, 10, -4 }, { 119903, 10, -4 }, { 90404, 10, -4 }, { 90404, 10, -4 }, { 115979, 10, -4 }, { 109076, 10, -4 }, { 67053, 10, -4 }, { 73607, 10, -4 }, { 106699, 10, -4 }, { 64076, 10, -4 }, { 70979, 10, -4 }, { 53253, 10, -4 }, { 53253, 10, -4 }, { 37053, 10, -4 }, { 37053, 10, -4 }, { 90259, 10, -4 }, { 87957, 10, -4 }, { 79497, 10, -4 }, { 110371, 10, -4 }, { 116594, 10, -4 }, { 110418, 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 { 8, 8, 9, 9, 17, 18, 18, 19, 20, 21, 23, 25, 25, 26, 27, 28, 29 }, aid2 { 16, 17, 16, 18, 19, 19, 21, 20, 23, 24, 24, 26, 27, 28, 29, 32, 32 } } } } } }, 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 { 569, 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 9 }, { 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 6 }, { 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 '00000371E07BB1800400000000000000000000000000000000003C78 81000000000000B1F400001F00100000000C0CC19E1E33F6F7C81400A003266264008288292122 A00998A03EEC988D2EA2C4F9DB84342A6EC01BCAE827B0D0130E20400102000240004080020400 048000000000000000'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 "2-(4,4-difluoro-1-piperidyl)-N-[(4-fluorophenyl)methyl]-6, 7-dimethoxy-quinazolin-4-amine;hydrochloride" }, { 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 "2-(4,4-difluoro-1-piperidinyl)-N-[(4-fluorophenyl)methyl]- 6,7-dimethoxy-4-quinazolinamine;hydrochloride" }, { 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 "2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)m ethyl]-6,7-dimethoxyquinazolin-4-amine;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 "2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]- 6,7-dimethoxyquinazolin-4-amine;hydrochloride" }, { 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 "2-[4,4-bis(fluoranyl)piperidin-1-yl]-N-[(4-fluorophenyl)me thyl]-6,7-dimethoxy-quinazolin-4-amine;hydrochloride" }, { 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-(4,4-difluoropiperidino)-6,7-dimethoxy-quinazolin-4-yl] -(4-fluorobenzyl)amine;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H23F3N4O2.ClH/c1-30-18-11-16-17(12-19(18)31-2) 27-21(29-9-7-22(24,25)8-10-29)28-20(16)26-13-14-3-5-15(23)6-4-14;/h3-6,11-12H, 7-10,13H2,1-2H3,(H,26,27,28);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KGKINKAGAQWPRU-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 "468.1539882" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H24ClF3N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "468.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)(F)F)NCC4=CC=C(C=C4)F )OC.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)(F)F)NCC4=CC=C(C=C4)F )OC.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 { 595, 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 "468.1539882" } }, 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 2, tautomers -1 } } }