PC-Compounds ::= { { id { id cid 68906972 }, 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, 56, 57, 58, 59 }, element { cl, cl, cl, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 30, 58, 59, 28, 12, 17, 18, 24, 26, 33, 15, 16, 43, 20, 25, 23, 27, 48, 23, 25, 13, 14, 34, 15, 35, 36, 16, 37, 38, 39, 40, 41, 42, 18, 19, 22, 20, 44, 21, 22, 23, 45, 26, 46, 47, 49, 50, 51, 28, 29, 30, 31, 52, 32, 32, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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, 55, 56, 57, 58, 59 }, conformers { { x { { 104589, 10, -4 }, { 0, 10, 0 }, { 69533, 10, -4 }, { 87386, 10, -4 }, { 52812, 10, -4 }, { 52812, 10, -4 }, { 44152, 10, -4 }, { 52812, 10, -4 }, { 87733, 10, -4 }, { 87617, 10, -4 }, { 96793, 10, -4 }, { 52812, 10, -4 }, { 61473, 10, -4 }, { 44152, 10, -4 }, { 61473, 10, -4 }, { 44152, 10, -4 }, { 61473, 10, -4 }, { 61473, 10, -4 }, { 70133, 10, -4 }, { 78793, 10, -4 }, { 78793, 10, -4 }, { 70133, 10, -4 }, { 87733, 10, -4 }, { 52812, 10, -4 }, { 96793, 10, -4 }, { 44152, 10, -4 }, { 96219, 10, -4 }, { 96103, 10, -4 }, { 104936, 10, -4 }, { 104705, 10, -4 }, { 113538, 10, -4 }, { 113422, 10, -4 }, { 35492, 10, -4 }, { 58182, 10, -4 }, { 63593, 10, -4 }, { 67578, 10, -4 }, { 38046, 10, -4 }, { 42032, 10, -4 }, { 67578, 10, -4 }, { 63593, 10, -4 }, { 42032, 10, -4 }, { 38046, 10, -4 }, { 52812, 10, -4 }, { 70133, 10, -4 }, { 70133, 10, -4 }, { 54933, 10, -4 }, { 58918, 10, -4 }, { 82212, 10, -4 }, { 102151, 10, -4 }, { 42032, 10, -4 }, { 38046, 10, -4 }, { 105008, 10, -4 }, { 118943, 10, -4 }, { 118756, 10, -4 }, { 32392, 10, -4 }, { 30122, 10, -4 }, { 38592, 10, -4 }, { 1, 10, 0 }, { 79533, 10, -4 } }, y { { 0, 10, 0 }, { 58433, 10, -4 }, { 116867, 10, -4 }, { 102, 10, -2 }, { 60544, 10, -4 }, { 40544, 10, -4 }, { 15544, 10, -4 }, { 90544, 10, -4 }, { 60891, 10, -4 }, { 30198, 10, -4 }, { 45336, 10, -4 }, { 70544, 10, -4 }, { 75544, 10, -4 }, { 75544, 10, -4 }, { 85544, 10, -4 }, { 85544, 10, -4 }, { 55544, 10, -4 }, { 45544, 10, -4 }, { 60544, 10, -4 }, { 55544, 10, -4 }, { 45544, 10, -4 }, { 40544, 10, -4 }, { 40198, 10, -4 }, { 30544, 10, -4 }, { 55752, 10, -4 }, { 25544, 10, -4 }, { 25098, 10, -4 }, { 15099, 10, -4 }, { 29998, 10, -4 }, { 9999, 10, -4 }, { 24898, 10, -4 }, { 14899, 10, -4 }, { 10544, 10, -4 }, { 67444, 10, -4 }, { 69718, 10, -4 }, { 76621, 10, -4 }, { 76621, 10, -4 }, { 69718, 10, -4 }, { 84468, 10, -4 }, { 9137, 10, -3 }, { 9137, 10, -3 }, { 84468, 10, -4 }, { 96744, 10, -4 }, { 66744, 10, -4 }, { 34344, 10, -4 }, { 24718, 10, -4 }, { 31621, 10, -4 }, { 27161, 10, -4 }, { 58873, 10, -4 }, { 3137, 10, -3 }, { 24468, 10, -4 }, { 36198, 10, -4 }, { 27936, 10, -4 }, { 11737, 10, -4 }, { 15914, 10, -4 }, { 7444, 10, -4 }, { 5175, 10, -4 }, { 58433, 10, -4 }, { 116867, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 11, 17, 17, 18, 19, 20, 21, 21, 27, 27, 28, 29, 30, 31 }, aid2 { 20, 25, 23, 25, 18, 19, 22, 20, 21, 22, 23, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 545, 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 4 }, { 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 '00000371E07BB1000600000000000000000000000000000000003C78 81000000000000B1F400001F02100000000C1EE19E2E37F6F6C81400A003266364008288293127 A009D8A03EEE988D2EE2C5FBDB863C2AEED01BCAE827B0D0130E20400102020240004080020404 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 "N-(3-chloro-2-fluoro-phenyl)-6-(2-methoxyethoxy)-7-(4-pipe ridyloxy)quinazolin-4-amine;dihydrochloride" }, { 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 "N-(3-chloro-2-fluorophenyl)-6-(2-methoxyethoxy)-7-(4-piper idinyloxy)-4-quinazolinamine;dihydrochloride" }, { 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 "N-(3-chloro-2-fluorophenyl)-6-(2-methoxyethoxy)-7-p iperidin-4-yloxyquinazolin-4-amine;dihydrochloride" }, { 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 "N-(3-chloro-2-fluorophenyl)-6-(2-methoxyethoxy)-7-piperidi n-4-yloxyquinazolin-4-amine;dihydrochloride" }, { 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 "N-(3-chloranyl-2-fluoranyl-phenyl)-6-(2-methoxyethoxy)-7-p iperidin-4-yloxy-quinazolin-4-amine;dihydrochloride" }, { 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 "(3-chloro-2-fluoro-phenyl)-[6-(2-methoxyethoxy)-7-(4-piper idyloxy)quinazolin-4-yl]amine;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H24ClFN4O3.2ClH/c1-29-9-10-30-19-11-15-18(12-2 0(19)31-14-5-7-25-8-6-14)26-13-27-22(15)28-17-4-2-3-16(23)21(17)24;;/h2-4,11-1 4,25H,5-10H2,1H3,(H,26,27,28);2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DUJCLGBRIWXPPV-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "518.105452" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H26Cl3FN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "519.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C(=CC=C3)Cl)F)OC4CCNCC4 .Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C(=CC=C3)Cl)F)OC4CCNCC4 .Cl.Cl" }, { 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 { 775, 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 "518.105452" } }, count { heavy-atom 33, 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 3, tautomers -1 } } }