PC-Compounds ::= { { id { id cid 70249333 }, 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 }, element { f, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 27, 13, 14, 16, 17, 18, 23, 10, 11, 12, 20, 26, 23, 25, 52, 24, 26, 32, 15, 33, 34, 13, 35, 36, 14, 37, 38, 41, 42, 43, 44, 16, 39, 40, 45, 46, 18, 19, 22, 20, 47, 21, 22, 24, 48, 49, 50, 51, 27, 28, 53, 29, 30, 54, 31, 55, 31, 56, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, triple, single, single, single, single, 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, double, 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, 56 }, conformers { { x { { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 89561, 10, -4 }, { 45981, 10, -4 }, { 98622, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 89561, 10, -4 }, { 45981, 10, -4 }, { 98622, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 8949, 10, -3 }, { 40611, 10, -4 }, { 103979, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 } }, y { { -25, 10, -1 }, { 6, 10, 0 }, { 2, 10, 0 }, { -0, 10, 0 }, { 5, 10, 0 }, { 20347, 10, -4 }, { -15, 10, -1 }, { 4792, 10, -4 }, { -65, 10, -1 }, { 45, 10, -1 }, { 45, 10, -1 }, { 6, 10, 0 }, { 5, 10, 0 }, { 65, 10, -1 }, { 35, 10, -1 }, { 3, 10, 0 }, { 15, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 15, 10, -1 }, { 5, 10, -1 }, { -0, 10, 0 }, { -1, 10, 0 }, { -347, 10, -4 }, { -25, 10, -1 }, { 15208, 10, -4 }, { -3, 10, 0 }, { -3, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { -45, 10, -1 }, { -55, 10, -1 }, { 43923, 10, -4 }, { 50826, 10, -4 }, { 4025, 10, -3 }, { 4025, 10, -3 }, { 58923, 10, -4 }, { 65826, 10, -4 }, { 36077, 10, -4 }, { 29174, 10, -4 }, { 51077, 10, -4 }, { 44174, 10, -4 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 28923, 10, -4 }, { 35826, 10, -4 }, { 262, 10, -2 }, { -62, 10, -2 }, { -15826, 10, -4 }, { -8923, 10, -4 }, { -6546, 10, -4 }, { -119, 10, -2 }, { 18329, 10, -4 }, { -269, 10, -2 }, { -431, 10, -2 }, { -431, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 17, 17, 18, 19, 20, 21, 21, 25, 25, 27, 28, 29, 30 }, aid2 { 20, 26, 24, 26, 18, 19, 22, 20, 21, 22, 24, 27, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 614, 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 9 }, { 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 9 }, { 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 '00000371E07BB1000000000000000000000000000000000000003C78 81000000000000B1F400001F00100000000C0CE19E0E3DD6F7C81400B00734676400A288293122 A009D8A03EEC998FAEA2C4F9DB8F3C2AEED01BDAE82FB0D0130E28400102000240005080020400 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 "3-fluoro-4-[[7-(3-morpholinopropoxy)quinazolin-6-yl]oxymet hylamino]benzonitrile" }, { 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 "3-fluoro-4-[[7-[3-(4-morpholinyl)propoxy]-6-quinazolinyl]o xymethylamino]benzonitrile" }, { 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 "3-fluoro-4-[[7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]ox ymethylamino]benzonitrile" }, { 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 "3-fluoro-4-[[7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]ox ymethylamino]benzonitrile" }, { 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 "3-fluoranyl-4-[[7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl ]oxymethylamino]benzenecarbonitrile" }, { 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-fluoro-4-[[7-(3-morpholinopropoxy)quinazolin-6-yl]oxymet hylamino]benzonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H24FN5O3/c24-19-10-17(13-25)2-3-20(19)28-16-32 -22-11-18-14-26-15-27-21(18)12-23(22)31-7-1-4-29-5-8-30-9-6-29/h2-3,10-12,14-1 5,28H,1,4-9,16H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JEIURVDHXITCMU-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 { 31, 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 "437.18631781" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H24FN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCN1CCCOC2=C(C=C3C=NC=NC3=C2)OCNC4=C(C=C(C=C4)C#N)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCN1CCCOC2=C(C=C3C=NC=NC3=C2)OCNC4=C(C=C(C=C4)C#N)F" }, { 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 { 925, 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 "437.18631781" } }, count { heavy-atom 32, 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 } } }