PC-Compounds ::= { { id { id cid 69837285 }, 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 }, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 27, 25, 13, 15, 17, 24, 9, 12, 14, 21, 23, 44, 19, 22, 21, 22, 10, 13, 30, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 39, 40, 41, 16, 17, 18, 42, 20, 19, 21, 20, 43, 45, 25, 26, 46, 47, 48, 27, 28, 49, 29, 29, 50, 51 }, order { single, 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 9, above 5, top 10, bottom 13, below 30, parity any, 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 }, conformers { { x { { 104924, 10, -4 }, { 8772, 10, -3 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 34782, 10, -4 }, { 87952, 10, -4 }, { 88067, 10, -4 }, { 97128, 10, -4 }, { 35827, 10, -4 }, { 26691, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 44487, 10, -4 }, { 42213, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 88067, 10, -4 }, { 97128, 10, -4 }, { 96554, 10, -4 }, { 53147, 10, -4 }, { 96438, 10, -4 }, { 105271, 10, -4 }, { 10504, 10, -3 }, { 113873, 10, -4 }, { 113757, 10, -4 }, { 41026, 10, -4 }, { 29791, 10, -4 }, { 21675, 10, -4 }, { 15851, 10, -4 }, { 14984, 10, -4 }, { 19336, 10, -4 }, { 26916, 10, -4 }, { 48472, 10, -4 }, { 40502, 10, -4 }, { 38064, 10, -4 }, { 4682, 10, -3 }, { 46362, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 82547, 10, -4 }, { 102485, 10, -4 }, { 59347, 10, -4 }, { 53147, 10, -4 }, { 46947, 10, -4 }, { 105343, 10, -4 }, { 119278, 10, -4 }, { 119091, 10, -4 } }, y { { -35272, 10, -4 }, { -25072, 10, -4 }, { 5272, 10, -4 }, { 25272, 10, -4 }, { -4673, 10, -4 }, { -5074, 10, -4 }, { 25619, 10, -4 }, { 10064, 10, -4 }, { 5272, 10, -4 }, { 9339, 10, -4 }, { 1908, 10, -4 }, { -6752, 10, -4 }, { 10272, 10, -4 }, { -11364, 10, -4 }, { 10272, 10, -4 }, { 5272, 10, -4 }, { 20272, 10, -4 }, { 10272, 10, -4 }, { 20272, 10, -4 }, { 25272, 10, -4 }, { 4926, 10, -4 }, { 2048, 10, -3 }, { -10174, 10, -4 }, { 35272, 10, -4 }, { -20173, 10, -4 }, { -5274, 10, -4 }, { -25273, 10, -4 }, { -10374, 10, -4 }, { -20373, 10, -4 }, { 1895, 10, -4 }, { 14709, 10, -4 }, { 12984, 10, -4 }, { 6516, 10, -4 }, { -1736, 10, -4 }, { -9274, 10, -4 }, { -12649, 10, -4 }, { 15022, 10, -4 }, { 15022, 10, -4 }, { -15972, 10, -4 }, { -15513, 10, -4 }, { -6757, 10, -4 }, { -928, 10, -4 }, { 31472, 10, -4 }, { -8112, 10, -4 }, { 23601, 10, -4 }, { 35272, 10, -4 }, { 41472, 10, -4 }, { 35272, 10, -4 }, { 925, 10, -4 }, { -7336, 10, -4 }, { -23535, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 15, 15, 16, 17, 18, 18, 19, 23, 23, 25, 26, 27, 28 }, aid2 { 19, 22, 21, 22, 13, 16, 17, 18, 20, 19, 21, 20, 25, 26, 27, 28, 29, 29 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 533, 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 "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07BB1000400000000000000000000000001600000003C60 80000000000000B1F400001F02100000000C2EE19E2E37F6F7C81400A003266364008288293127 A009D8203EEE988F2EE2C5FBDB873C2AEED01BDAE827B0D0130E20400102020240004080020404 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-chloro-2-fluoro-phenyl)-7-methoxy-6-[(1-methylpyrroli din-2-yl)methoxy]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 "2021.05.07" }, value sval "N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methyl-2-pyrro lidinyl)methoxy]-4-quinazolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylp yrrolidin-2-yl)methoxy]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylpyrrolid in-2-yl)methoxy]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-chloranyl-2-fluoranyl-phenyl)-7-methoxy-6-[(1-methylp yrrolidin-2-yl)methoxy]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3-chloro-2-fluoro-phenyl)-[7-methoxy-6-[(1-methylpyrrolid in-2-yl)methoxy]quinazolin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H22ClFN4O2/c1-27-8-4-5-13(27)11-29-19-9-14-17( 10-18(19)28-2)24-12-25-21(14)26-16-7-3-6-15(22)20(16)23/h3,6-7,9-10,12-13H,4-5 ,8,11H2,1-2H3,(H,24,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WYMUMLSWCGOSNO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 47, 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 "416.1415318" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H22ClFN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "416.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCCC1COC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCCC1COC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)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 "2021.05.07" }, value fval { 595, 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 "416.1415318" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }