PC-Compounds ::= { { id { id cid 69667344 }, 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 }, element { f, o, 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, h } }, bonds { aid1 { 1, 2, 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, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 22, 13, 14, 15, 16, 17, 25, 9, 10, 11, 20, 23, 22, 23, 23, 24, 47, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 39, 40, 41, 42, 43, 44, 17, 18, 21, 19, 45, 20, 22, 21, 46, 26, 27, 48, 49, 50, 28, 51, 29, 52, 30, 53, 30, 54, 55 }, 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, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 89826, 10, -4 }, { 20038, 10, -4 }, { 54525, 10, -4 }, { 54525, 10, -4 }, { 3732, 10, -3 }, { 89826, 10, -4 }, { 98487, 10, -4 }, { 107147, 10, -4 }, { 45961, 10, -4 }, { 28641, 10, -4 }, { 37359, 10, -4 }, { 45923, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 54564, 10, -4 }, { 63166, 10, -4 }, { 63166, 10, -4 }, { 72227, 10, -4 }, { 81166, 10, -4 }, { 81166, 10, -4 }, { 72227, 10, -4 }, { 89826, 10, -4 }, { 98487, 10, -4 }, { 115807, 10, -4 }, { 54564, 10, -4 }, { 115807, 10, -4 }, { 124467, 10, -4 }, { 124467, 10, -4 }, { 133128, 10, -4 }, { 133128, 10, -4 }, { 48104, 10, -4 }, { 52063, 10, -4 }, { 32608, 10, -4 }, { 24637, 10, -4 }, { 39502, 10, -4 }, { 4346, 10, -3 }, { 4378, 10, -3 }, { 39821, 10, -4 }, { 17857, 10, -4 }, { 13898, 10, -4 }, { 24751, 10, -4 }, { 32722, 10, -4 }, { 56707, 10, -4 }, { 60665, 10, -4 }, { 72298, 10, -4 }, { 72298, 10, -4 }, { 107147, 10, -4 }, { 60764, 10, -4 }, { 54588, 10, -4 }, { 48364, 10, -4 }, { 110438, 10, -4 }, { 124467, 10, -4 }, { 124467, 10, -4 }, { 138497, 10, -4 }, { 138497, 10, -4 } }, y { { -245, 10, -3 }, { -32825, 10, -4 }, { 7308, 10, -4 }, { 27791, 10, -4 }, { -22758, 10, -4 }, { 2755, 10, -3 }, { 1255, 10, -3 }, { 2755, 10, -3 }, { -17725, 10, -4 }, { -17792, 10, -4 }, { -32758, 10, -4 }, { -7725, 10, -4 }, { -22825, 10, -4 }, { -37791, 10, -4 }, { -2691, 10, -4 }, { 12342, 10, -4 }, { 22758, 10, -4 }, { 7203, 10, -4 }, { 1255, 10, -3 }, { 2255, 10, -3 }, { 27897, 10, -4 }, { 755, 10, -3 }, { 2255, 10, -3 }, { 2255, 10, -3 }, { 37791, 10, -4 }, { 1255, 10, -3 }, { 2755, 10, -3 }, { 755, 10, -3 }, { 2255, 10, -3 }, { 1255, 10, -3 }, { -23543, 10, -4 }, { -16625, 10, -4 }, { -13027, 10, -4 }, { -13057, 10, -4 }, { -38576, 10, -4 }, { -31658, 10, -4 }, { -1907, 10, -4 }, { -8825, 10, -4 }, { -17007, 10, -4 }, { -23925, 10, -4 }, { -42556, 10, -4 }, { -42525, 10, -4 }, { -8509, 10, -4 }, { -1591, 10, -4 }, { 1004, 10, -4 }, { 34096, 10, -4 }, { 3375, 10, -3 }, { 37768, 10, -4 }, { 43991, 10, -4 }, { 37815, 10, -4 }, { 945, 10, -3 }, { 3375, 10, -3 }, { 135, 10, -3 }, { 2565, 10, -3 }, { 945, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 16, 16, 17, 18, 19, 19, 20, 24, 24, 26, 27, 28, 29 }, aid2 { 20, 23, 22, 23, 17, 18, 21, 19, 20, 22, 21, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 505, 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 8 }, { 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 8 }, { 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 '00000371E07BB1000000000000000000000000000000000000003C78 81000000000000B1F400001F00100000000C0CE19E0E33D6F7C81400A003246264008288292122 A00998203EEC988F2EA2C4F9DB873C2AEED01BDAE827B0D0130E20400102000240004080020400 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 "4-fluoro-7-methoxy-6-(3-morpholinopropoxy)-N-phenyl-quinaz olin-2-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 "4-fluoro-7-methoxy-6-[3-(4-morpholinyl)propoxy]-N-phenyl-2 -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 "4-fluoro-7-methoxy-6-(3-morpholin-4-ylpropoxy)-N-ph enylquinazolin-2-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 "4-fluoro-7-methoxy-6-(3-morpholin-4-ylpropoxy)-N-phenylqui nazolin-2-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 "4-fluoranyl-7-methoxy-6-(3-morpholin-4-ylpropoxy)-N-phenyl -quinazolin-2-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 "[4-fluoro-7-methoxy-6-(3-morpholinopropoxy)quinazolin-2-yl ]-phenyl-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/C22H25FN4O3/c1-28-19-15-18-17(14-20(19)30-11-5-8- 27-9-12-29-13-10-27)21(23)26-22(25-18)24-16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-1 3H2,1H3,(H,24,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OYRHLPGMZZDDMJ-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 { 38, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "412.19106883" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H25FN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "412.5" }, { 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)N=C(N=C2F)NC3=CC=CC=C3)OCCCN4CCOCC4" }, { 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)N=C(N=C2F)NC3=CC=CC=C3)OCCCN4CCOCC4" }, { 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 { 687, 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 "412.19106883" } }, count { heavy-atom 30, 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 } } }