PC-Compounds ::= { { id { id cid 69536140 }, 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 }, element { cl, cl, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 28, 51, 52, 26, 11, 16, 18, 25, 14, 15, 40, 20, 23, 22, 23, 22, 43, 44, 12, 14, 31, 13, 32, 33, 15, 34, 35, 36, 37, 38, 39, 17, 18, 19, 41, 21, 20, 22, 21, 42, 24, 26, 27, 45, 46, 47, 28, 29, 48, 30, 30, 49, 50 }, 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, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 14, bottom 12, below 31, 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, 49, 50, 51, 52 }, conformers { { x { { 123441, 10, -4 }, { 71788, 10, -4 }, { 0, 10, 0 }, { 10612, 10, -3 }, { 44838, 10, -4 }, { 44838, 10, -4 }, { 53595, 10, -4 }, { 8014, 10, -3 }, { 888, 10, -2 }, { 8014, 10, -3 }, { 44877, 10, -4 }, { 36236, 10, -4 }, { 36274, 10, -4 }, { 53556, 10, -4 }, { 44954, 10, -4 }, { 53479, 10, -4 }, { 6254, 10, -3 }, { 53479, 10, -4 }, { 71479, 10, -4 }, { 71479, 10, -4 }, { 6254, 10, -3 }, { 8014, 10, -3 }, { 888, 10, -2 }, { 9746, 10, -3 }, { 44877, 10, -4 }, { 10612, 10, -3 }, { 9746, 10, -3 }, { 114781, 10, -4 }, { 10612, 10, -3 }, { 114781, 10, -4 }, { 39496, 10, -4 }, { 34093, 10, -4 }, { 30134, 10, -4 }, { 30164, 10, -4 }, { 34176, 10, -4 }, { 59666, 10, -4 }, { 55654, 10, -4 }, { 40987, 10, -4 }, { 48957, 10, -4 }, { 58976, 10, -4 }, { 62612, 10, -4 }, { 62612, 10, -4 }, { 85509, 10, -4 }, { 7477, 10, -3 }, { 51077, 10, -4 }, { 44901, 10, -4 }, { 38677, 10, -4 }, { 92091, 10, -4 }, { 10612, 10, -3 }, { 12015, 10, -3 }, { 81788, 10, -4 }, { 1, 10, 0 } }, y { { 50006, 10, -4 }, { 9634, 10, -3 }, { 4817, 10, -3 }, { 40006, 10, -4 }, { 34765, 10, -4 }, { 55248, 10, -4 }, { 9798, 10, -4 }, { 55006, 10, -4 }, { 40006, 10, -4 }, { 25006, 10, -4 }, { 24765, 10, -4 }, { 19731, 10, -4 }, { 9731, 10, -4 }, { 19798, 10, -4 }, { 4765, 10, -4 }, { 39798, 10, -4 }, { 3466, 10, -3 }, { 50214, 10, -4 }, { 40006, 10, -4 }, { 50006, 10, -4 }, { 55353, 10, -4 }, { 35006, 10, -4 }, { 50006, 10, -4 }, { 55006, 10, -4 }, { 65248, 10, -4 }, { 50006, 10, -4 }, { 65006, 10, -4 }, { 55006, 10, -4 }, { 70006, 10, -4 }, { 65006, 10, -4 }, { 27844, 10, -4 }, { 25549, 10, -4 }, { 18631, 10, -4 }, { 10784, 10, -4 }, { 3897, 10, -4 }, { 18745, 10, -4 }, { 25632, 10, -4 }, { 0, 10, 0 }, { 31, 10, -4 }, { 6719, 10, -4 }, { 2846, 10, -3 }, { 61552, 10, -4 }, { 21906, 10, -4 }, { 21906, 10, -4 }, { 65224, 10, -4 }, { 71448, 10, -4 }, { 65271, 10, -4 }, { 68106, 10, -4 }, { 76206, 10, -4 }, { 68106, 10, -4 }, { 9634, 10, -3 }, { 4817, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 11, 16, 16, 17, 18, 19, 19, 20, 24, 24, 26, 27, 28, 29 }, aid2 { 20, 23, 22, 23, 5, 17, 18, 19, 21, 20, 22, 21, 26, 27, 28, 29, 30, 30 } } } } } }, 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 4 }, { 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 '00000371E07BB1000600000000000000000000000000000000003C78 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;dihydrochloride" }, { 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;dihydrochloride" }, { 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;dihydrochloride" }, { 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;dihydrochloride" }, { 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;dihydrochloride" }, { 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;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H20ClFN4O2.2ClH/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, 3-4,7,10H2,1H3,(H2,23,25,26);2*1H/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 "RUJDSNKVKAKUGU-NVJADKKVSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "474.079237" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H22Cl3FN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "475.8" }, { 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.Cl .Cl" }, { 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.Cl.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 { 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 "474.079237" } }, count { heavy-atom 30, 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 3, tautomers -1 } } }