PC-Compounds ::= { { id { id cid 68723970 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 10, 10, 31, 22, 29, 23, 30, 13, 14, 15, 15, 16, 15, 17, 16, 21, 40, 11, 12, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 18, 18, 20, 19, 22, 41, 23, 42, 24, 43, 44, 23, 25, 26, 27, 45, 28, 46, 31, 47, 31, 48, 49, 50, 51, 52, 53, 54 }, order { 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 }, conformers { { x { { 108622, 10, -4 }, { 103622, 10, -4 }, { 72641, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 72641, 10, -4 }, { 100742, 10, -4 }, { 104728, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 58611, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 86671, 10, -4 }, { 58611, 10, -4 }, { 86671, 10, -4 }, { 58611, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 } }, y { { 3817, 10, -3 }, { 4683, 10, -3 }, { -4683, 10, -3 }, { 7928, 10, -4 }, { 28411, 10, -4 }, { 2817, 10, -3 }, { 1317, 10, -3 }, { 2817, 10, -3 }, { -183, 10, -3 }, { 3817, 10, -3 }, { 2817, 10, -3 }, { 4317, 10, -3 }, { 2317, 10, -3 }, { 3817, 10, -3 }, { 2317, 10, -3 }, { 817, 10, -3 }, { 2317, 10, -3 }, { 1317, 10, -3 }, { 7823, 10, -4 }, { 28516, 10, -4 }, { -683, 10, -3 }, { 12962, 10, -4 }, { 23378, 10, -4 }, { -1683, 10, -3 }, { -2183, 10, -3 }, { -2183, 10, -3 }, { -3183, 10, -3 }, { -3183, 10, -3 }, { 12895, 10, -4 }, { 38411, 10, -4 }, { -3683, 10, -3 }, { 22344, 10, -4 }, { 29247, 10, -4 }, { 47919, 10, -4 }, { 47919, 10, -4 }, { 1842, 10, -3 }, { 1842, 10, -3 }, { 43996, 10, -4 }, { 37093, 10, -4 }, { -493, 10, -3 }, { 1624, 10, -4 }, { 34716, 10, -4 }, { -7907, 10, -4 }, { -1004, 10, -4 }, { -1873, 10, -3 }, { -1873, 10, -3 }, { -3493, 10, -3 }, { -3493, 10, -3 }, { 18276, 10, -4 }, { 15974, 10, -4 }, { 7514, 10, -4 }, { 38387, 10, -4 }, { 44611, 10, -4 }, { 38435, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 16, 17, 17, 18, 19, 20, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 15, 16, 15, 17, 18, 18, 20, 19, 22, 23, 23, 25, 26, 27, 28, 31, 31 } } } } } }, 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 1 }, { 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 '00000371E07BB1800000000000000000000000000000000000003C78 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" }, { 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" }, { 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" }, { 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" }, { 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" }, { 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" }, { 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/c1-30-18-11-16-17(12-19(18)31-2)27-2 1(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)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MTLILJLXBMHTQA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "432.17731048" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H23F3N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "432.4" }, { 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" }, { 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" }, { 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 "432.17731048" } }, count { heavy-atom 31, 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 -1 } } }