PC-Compounds ::= { { id { id cid 67697795 }, 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 }, element { cl, cl, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 49, 13, 24, 15, 25, 19, 23, 10, 16, 33, 10, 22, 11, 22, 10, 11, 12, 14, 13, 31, 15, 15, 32, 17, 18, 20, 34, 21, 35, 20, 21, 36, 37, 38, 26, 27, 39, 40, 41, 42, 43, 44, 28, 45, 29, 46, 30, 47, 30, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 112909, 10, -4 }, { 0, 10, 0 }, { 4416, 10, -3 }, { 4416, 10, -3 }, { 113372, 10, -4 }, { 78964, 10, -4 }, { 88141, 10, -4 }, { 7908, 10, -3 }, { 7014, 10, -3 }, { 7908, 10, -3 }, { 7014, 10, -3 }, { 6148, 10, -3 }, { 5282, 10, -3 }, { 6148, 10, -3 }, { 5282, 10, -3 }, { 87566, 10, -4 }, { 87451, 10, -4 }, { 96284, 10, -4 }, { 10477, 10, -3 }, { 96052, 10, -4 }, { 104885, 10, -4 }, { 88141, 10, -4 }, { 113256, 10, -4 }, { 355, 10, -2 }, { 4416, 10, -3 }, { 121858, 10, -4 }, { 104539, 10, -4 }, { 121742, 10, -4 }, { 104423, 10, -4 }, { 113025, 10, -4 }, { 6148, 10, -3 }, { 6148, 10, -3 }, { 73559, 10, -4 }, { 82046, 10, -4 }, { 96355, 10, -4 }, { 95981, 10, -4 }, { 11029, 10, -3 }, { 93498, 10, -4 }, { 386, 10, -2 }, { 3013, 10, -3 }, { 324, 10, -2 }, { 5036, 10, -3 }, { 4416, 10, -3 }, { 3796, 10, -3 }, { 127263, 10, -4 }, { 99205, 10, -4 }, { 127075, 10, -4 }, { 99018, 10, -4 }, { 1, 10, 0 } }, y { { 0, 10, 0 }, { 50955, 10, -4 }, { 70742, 10, -4 }, { 90742, 10, -4 }, { 39997, 10, -4 }, { 60397, 10, -4 }, { 75534, 10, -4 }, { 91089, 10, -4 }, { 75742, 10, -4 }, { 70396, 10, -4 }, { 85742, 10, -4 }, { 70742, 10, -4 }, { 75742, 10, -4 }, { 90742, 10, -4 }, { 85742, 10, -4 }, { 55297, 10, -4 }, { 45297, 10, -4 }, { 60196, 10, -4 }, { 45097, 10, -4 }, { 40198, 10, -4 }, { 55096, 10, -4 }, { 85951, 10, -4 }, { 29998, 10, -4 }, { 75742, 10, -4 }, { 100742, 10, -4 }, { 24898, 10, -4 }, { 25098, 10, -4 }, { 14899, 10, -4 }, { 15099, 10, -4 }, { 9999, 10, -4 }, { 64542, 10, -4 }, { 96942, 10, -4 }, { 57359, 10, -4 }, { 4226, 10, -3 }, { 66396, 10, -4 }, { 33998, 10, -4 }, { 58134, 10, -4 }, { 89071, 10, -4 }, { 81112, 10, -4 }, { 78842, 10, -4 }, { 70373, 10, -4 }, { 100742, 10, -4 }, { 106942, 10, -4 }, { 100742, 10, -4 }, { 27936, 10, -4 }, { 2826, 10, -3 }, { 11737, 10, -4 }, { 12061, 10, -4 }, { 50955, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 9, 11, 12, 13, 14, 16, 16, 17, 18, 19, 19, 23, 23, 26, 27, 28, 29 }, aid2 { 10, 22, 11, 22, 10, 11, 12, 14, 13, 15, 15, 17, 18, 20, 21, 20, 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 { 498, 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 6 }, { 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 2 }, { 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 6 }, { 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 '00000371E07B30000600000000000000000000000000000000003C60 C1000000000000B1F400001E02100000000C0E819E2637F6F6C81400A003266364008288293127 A009D8203EEE988D2EE2C5FBDB863C2AEED01BCAE827B0D0130E206001020002400040C0020400 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-[4-(4-chlorophenoxy)phenyl]-6,7-dimethoxy-quinazolin-4-a mine;hydrochloride" }, { 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-[4-(4-chlorophenoxy)phenyl]-6,7-dimethoxy-4-quinazolinam ine;hydrochloride" }, { 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-[4-(4-chlorophenoxy)phenyl]-6,7-dimethoxyquinazol in-4-amine;hydrochloride" }, { 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-[4-(4-chlorophenoxy)phenyl]-6,7-dimethoxyquinazolin-4-am ine;hydrochloride" }, { 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-[4-(4-chloranylphenoxy)phenyl]-6,7-dimethoxy-quinazolin- 4-amine;hydrochloride" }, { 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-(4-chlorophenoxy)phenyl]-(6,7-dimethoxyquinazolin-4-yl) amine;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H18ClN3O3.ClH/c1-27-20-11-18-19(12-21(20)28-2) 24-13-25-22(18)26-15-5-9-17(10-6-15)29-16-7-3-14(23)4-8-16;/h3-13H,1-2H3,(H,24 ,25,26);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ACABZHAKDZRKJD-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 "443.0803469" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H19Cl2N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "444.3" }, { 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)C(=NC=N2)NC3=CC=C(C=C3)OC4=CC=C(C=C4)Cl)O C.Cl" }, { 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)C(=NC=N2)NC3=CC=C(C=C3)OC4=CC=C(C=C4)Cl)O C.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 { 655, 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 "443.0803469" } }, 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 } } }