PC-Compounds ::= { { id { id cid 69536141 }, 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 }, element { cl, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 26, 24, 9, 14, 16, 23, 12, 13, 38, 18, 21, 20, 21, 20, 41, 42, 10, 12, 29, 11, 30, 31, 13, 32, 33, 34, 35, 36, 37, 15, 16, 17, 39, 19, 18, 20, 19, 40, 22, 24, 25, 43, 44, 45, 26, 27, 46, 28, 28, 47, 48 }, order { 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, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 12, bottom 10, below 29, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 107205, 10, -4 }, { 89884, 10, -4 }, { 28602, 10, -4 }, { 28602, 10, -4 }, { 37359, 10, -4 }, { 63904, 10, -4 }, { 72564, 10, -4 }, { 63904, 10, -4 }, { 28641, 10, -4 }, { 2, 10, 0 }, { 20038, 10, -4 }, { 3732, 10, -3 }, { 28718, 10, -4 }, { 37243, 10, -4 }, { 46304, 10, -4 }, { 37243, 10, -4 }, { 55243, 10, -4 }, { 55243, 10, -4 }, { 46304, 10, -4 }, { 63904, 10, -4 }, { 72564, 10, -4 }, { 81224, 10, -4 }, { 28641, 10, -4 }, { 89884, 10, -4 }, { 81224, 10, -4 }, { 98545, 10, -4 }, { 89884, 10, -4 }, { 98545, 10, -4 }, { 2326, 10, -3 }, { 17857, 10, -4 }, { 13898, 10, -4 }, { 13929, 10, -4 }, { 1794, 10, -3 }, { 4343, 10, -3 }, { 39418, 10, -4 }, { 24751, 10, -4 }, { 32722, 10, -4 }, { 4274, 10, -3 }, { 46376, 10, -4 }, { 46376, 10, -4 }, { 69273, 10, -4 }, { 58534, 10, -4 }, { 34841, 10, -4 }, { 28665, 10, -4 }, { 22441, 10, -4 }, { 75855, 10, -4 }, { 89884, 10, -4 }, { 103914, 10, -4 } }, y { { 12621, 10, -4 }, { 2621, 10, -4 }, { -2621, 10, -4 }, { 17862, 10, -4 }, { -27587, 10, -4 }, { 17621, 10, -4 }, { 2621, 10, -4 }, { -12379, 10, -4 }, { -12621, 10, -4 }, { -17654, 10, -4 }, { -27654, 10, -4 }, { -17587, 10, -4 }, { -32621, 10, -4 }, { 2412, 10, -4 }, { -2726, 10, -4 }, { 12829, 10, -4 }, { 2621, 10, -4 }, { 12621, 10, -4 }, { 17967, 10, -4 }, { -2379, 10, -4 }, { 12621, 10, -4 }, { 17621, 10, -4 }, { 27862, 10, -4 }, { 12621, 10, -4 }, { 27621, 10, -4 }, { 17621, 10, -4 }, { 32621, 10, -4 }, { 27621, 10, -4 }, { -9542, 10, -4 }, { -11836, 10, -4 }, { -18754, 10, -4 }, { -26601, 10, -4 }, { -33488, 10, -4 }, { -1864, 10, -3 }, { -11753, 10, -4 }, { -37385, 10, -4 }, { -37355, 10, -4 }, { -30667, 10, -4 }, { -8926, 10, -4 }, { 24167, 10, -4 }, { -15479, 10, -4 }, { -15479, 10, -4 }, { 27838, 10, -4 }, { 34062, 10, -4 }, { 27886, 10, -4 }, { 30721, 10, -4 }, { 38821, 10, -4 }, { 30721, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 9, 14, 14, 15, 16, 17, 17, 18, 22, 22, 24, 25, 26, 27 }, aid2 { 18, 21, 20, 21, 3, 15, 16, 17, 19, 18, 20, 19, 24, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 519, 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 7 }, { 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 2 }, { 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 '00000371E07BB1000400000000000000000000000000000000003C78 81000000000000B1F400001F02100000000C1EE19F2E33F6F6C81400A003266264008288292127 A00998A03EEE988F2EA2C5FBDB873C2AEED01BDAE827B0D0130E20400122000240004080024400 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 "2-(3-chloro-2-fluoro-phenyl)-7-methoxy-6-[[(3R)-3-piperidy l]oxy]quinazolin-4-amine" }, { 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 "2-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(3R)-3-piperidin yl]oxy]-4-quinazolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(3R)-piper idin-3-yl]oxyquinazolin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(3R)-piperidin-3- yl]oxyquinazolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-chloranyl-2-fluoranyl-phenyl)-7-methoxy-6-[(3R)-piper idin-3-yl]oxy-quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-(3-chloro-2-fluoro-phenyl)-7-methoxy-6-[[(3R)-3-piperid yl]oxy]quinazolin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H20ClFN4O2/c1-27-16-9-15-13(8-17(16)28-11-4-3- 7-24-10-11)19(23)26-20(25-15)12-5-2-6-14(21)18(12)22/h2,5-6,8-9,11,24H,3-4,7,1 0H2,1H3,(H2,23,25,26)/t11-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HRCWYYNEMKUVKG-LLVKDONJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 37, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.1258817" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H20ClFN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)N=C(N=C2N)C3=C(C(=CC=C3)Cl)F)OC4CCCNC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)N=C(N=C2N)C3=C(C(=CC=C3)Cl)F)O[C@@H]4CCCN C4" }, { 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 { 823, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.1258817" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }