PC-Compounds ::= { { id { id cid 71296111 }, 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 }, element { cl, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 14, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 29, 29, 29, 30 }, aid2 { 54, 11, 17, 16, 23, 20, 27, 23, 29, 15, 18, 35, 13, 19, 15, 19, 11, 12, 16, 12, 13, 15, 14, 31, 14, 32, 33, 34, 20, 36, 37, 21, 22, 38, 39, 40, 24, 41, 25, 42, 43, 44, 26, 28, 26, 45, 46, 47, 48, 49, 30, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, triple, 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 }, conformers { { x { { 126275, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 74815, 10, -4 }, { 74931, 10, -4 }, { 83991, 10, -4 }, { 48671, 10, -4 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 74931, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 83417, 10, -4 }, { 83991, 10, -4 }, { 3135, 10, -3 }, { 83301, 10, -4 }, { 92134, 10, -4 }, { 2269, 10, -3 }, { 91903, 10, -4 }, { 100736, 10, -4 }, { 10062, 10, -3 }, { 2269, 10, -3 }, { 91787, 10, -4 }, { 5369, 10, -4 }, { 91672, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 6941, 10, -3 }, { 46116, 10, -4 }, { 42131, 10, -4 }, { 89349, 10, -4 }, { 25244, 10, -4 }, { 2923, 10, -3 }, { 77896, 10, -4 }, { 92206, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 106141, 10, -4 }, { 105954, 10, -4 }, { 2579, 10, -3 }, { 1732, 10, -3 }, { 1959, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 916, 10, -2 }, { 136275, 10, -4 } }, y { { 5354, 10, -3 }, { 76743, 10, -4 }, { 61743, 10, -4 }, { 101743, 10, -4 }, { 61743, 10, -4 }, { 46397, 10, -4 }, { 7709, 10, -3 }, { 61535, 10, -4 }, { 61743, 10, -4 }, { 61743, 10, -4 }, { 71743, 10, -4 }, { 56743, 10, -4 }, { 71743, 10, -4 }, { 76743, 10, -4 }, { 56396, 10, -4 }, { 56743, 10, -4 }, { 86743, 10, -4 }, { 41297, 10, -4 }, { 71951, 10, -4 }, { 91743, 10, -4 }, { 31298, 10, -4 }, { 46197, 10, -4 }, { 56743, 10, -4 }, { 26198, 10, -4 }, { 41097, 10, -4 }, { 31098, 10, -4 }, { 106743, 10, -4 }, { 16199, 10, -4 }, { 56743, 10, -4 }, { 62, 10, -2 }, { 50543, 10, -4 }, { 82943, 10, -4 }, { 51994, 10, -4 }, { 51994, 10, -4 }, { 4336, 10, -3 }, { 85666, 10, -4 }, { 92569, 10, -4 }, { 75072, 10, -4 }, { 9282, 10, -3 }, { 85917, 10, -4 }, { 2826, 10, -3 }, { 52396, 10, -4 }, { 51994, 10, -4 }, { 51994, 10, -4 }, { 44135, 10, -4 }, { 27936, 10, -4 }, { 112112, 10, -4 }, { 109843, 10, -4 }, { 101374, 10, -4 }, { 62112, 10, -4 }, { 53643, 10, -4 }, { 51374, 10, -4 }, { 0, 10, 0 }, { 5354, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 13, 18, 18, 21, 22, 24, 25 }, aid2 { 13, 19, 15, 19, 11, 12, 12, 13, 15, 14, 14, 21, 22, 24, 25, 26, 26 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 525, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B38000400000000000000000000000000000000003C60 80000000000000B1F400001E00100000000C0CA19E0737FEF6C81400E01B266364088288293122 A009D8203E6C989D2FE2C4F9DBA63C28EFD01BCEE82790D0630E28000242000A00005000048400 140000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxym ethyl)quinazolin-4-amine;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxym ethyl)-4-quinazolinamine;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxym ethoxymethyl)quinazolin-4-amine;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxym ethyl)quinazolin-4-amine;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxym ethyl)quinazolin-4-amine;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3-ethynylphenyl)-[7-(2-methoxyethoxy)-6-(methoxymethoxyme thyl)quinazolin-4-yl]amine;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H23N3O4.ClH/c1-4-16-6-5-7-18(10-16)25-22-19-11 -17(13-28-15-27-3)21(29-9-8-26-2)12-20(19)23-14-24-22;/h1,5-7,10-12,14H,8-9,13 ,15H2,2-3H3,(H,23,24,25);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YIEBQLOYWGFCQV-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 "429.1455339" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H24ClN3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "429.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COCCOC1=CC2=C(C=C1COCOC)C(=NC=N2)NC3=CC=CC(=C3)C#C.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COCCOC1=CC2=C(C=C1COCOC)C(=NC=N2)NC3=CC=CC(=C3)C#C.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 747, 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 "429.1455339" } }, 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 2, tautomers -1 } } }