PC-Compounds ::= { { id { id cid 70249332 }, 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 }, element { cl, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 58, 28, 14, 15, 17, 18, 19, 24, 11, 12, 13, 21, 27, 24, 26, 53, 25, 27, 33, 16, 34, 35, 14, 36, 37, 15, 38, 39, 40, 41, 42, 43, 17, 44, 45, 46, 47, 19, 20, 23, 21, 48, 22, 23, 25, 49, 50, 51, 52, 28, 29, 54, 30, 31, 55, 32, 56, 32, 57, 33 }, order { single, 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, 57, 58 }, conformers { { x { { 110204, 10, -4 }, { 14766, 10, -4 }, { 6106, 10, -4 }, { 40747, 10, -4 }, { 40747, 10, -4 }, { 23426, 10, -4 }, { 75667, 10, -4 }, { 32087, 10, -4 }, { 84728, 10, -4 }, { 32087, 10, -4 }, { 32087, 10, -4 }, { 14766, 10, -4 }, { 23426, 10, -4 }, { 6106, 10, -4 }, { 14766, 10, -4 }, { 32087, 10, -4 }, { 40747, 10, -4 }, { 49407, 10, -4 }, { 49407, 10, -4 }, { 58067, 10, -4 }, { 66728, 10, -4 }, { 66728, 10, -4 }, { 58067, 10, -4 }, { 40747, 10, -4 }, { 75667, 10, -4 }, { 32087, 10, -4 }, { 84728, 10, -4 }, { 23426, 10, -4 }, { 40747, 10, -4 }, { 23426, 10, -4 }, { 40747, 10, -4 }, { 32087, 10, -4 }, { 32087, 10, -4 }, { 38192, 10, -4 }, { 34207, 10, -4 }, { 10781, 10, -4 }, { 18751, 10, -4 }, { 29532, 10, -4 }, { 25547, 10, -4 }, { 0, 10, 0 }, { 3985, 10, -4 }, { 18751, 10, -4 }, { 10781, 10, -4 }, { 25981, 10, -4 }, { 29966, 10, -4 }, { 46853, 10, -4 }, { 42867, 10, -4 }, { 58067, 10, -4 }, { 58067, 10, -4 }, { 42867, 10, -4 }, { 46853, 10, -4 }, { 75595, 10, -4 }, { 26717, 10, -4 }, { 90085, 10, -4 }, { 46116, 10, -4 }, { 18057, 10, -4 }, { 46116, 10, -4 }, { 120204, 10, -4 } }, y { { 6486, 10, -3 }, { 4, 10, 0 }, { 125, 10, -1 }, { 85, 10, -1 }, { 65, 10, -1 }, { 115, 10, -1 }, { 85347, 10, -4 }, { 5, 10, 0 }, { 69792, 10, -4 }, { 0, 10, 0 }, { 11, 10, 0 }, { 11, 10, 0 }, { 125, 10, -1 }, { 115, 10, -1 }, { 13, 10, 0 }, { 1, 10, 1 }, { 95, 10, -1 }, { 8, 10, 0 }, { 7, 10, 0 }, { 85, 10, -1 }, { 8, 10, 0 }, { 7, 10, 0 }, { 65, 10, -1 }, { 55, 10, -1 }, { 64653, 10, -4 }, { 4, 10, 0 }, { 80208, 10, -4 }, { 35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { 108923, 10, -4 }, { 115826, 10, -4 }, { 105251, 10, -4 }, { 105251, 10, -4 }, { 123923, 10, -4 }, { 130826, 10, -4 }, { 116077, 10, -4 }, { 109174, 10, -4 }, { 134749, 10, -4 }, { 134749, 10, -4 }, { 101077, 10, -4 }, { 94174, 10, -4 }, { 93923, 10, -4 }, { 100826, 10, -4 }, { 912, 10, -2 }, { 588, 10, -2 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { 58454, 10, -4 }, { 531, 10, -2 }, { 83329, 10, -4 }, { 381, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 6486, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 18, 18, 19, 20, 21, 22, 22, 26, 26, 28, 29, 30, 31 }, aid2 { 21, 27, 25, 27, 19, 20, 23, 21, 22, 23, 25, 28, 29, 30, 31, 32, 32 } } } } } }, 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 2 }, { 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 '00000371E07BB1000400000000000000000000000000000000003C78 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;hydrochloride" }, { 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;hydrochloride" }, { 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;hydrochloride" }, { 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;hydrochloride" }, { 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;hydrochloride" }, { 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;hydrochloride" }, { 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.ClH/c24-19-10-17(13-25)2-3-20(19)28-1 6-32-22-11-18-14-26-15-27-21(18)12-23(22)31-7-1-4-29-5-8-30-9-6-29;/h2-3,10-12 ,14-15,28H,1,4-9,16H2;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YDODGDFBOUSXHR-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "473.1629955" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H25ClFN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "473.9" }, { 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.Cl" }, { 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.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "473.1629955" } }, 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 2, tautomers -1 } } }