PC-Compounds ::= { { id { id cid 13258921 }, 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 { o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 15, 16, 24, 22, 27, 23, 28, 10, 11, 14, 12, 13, 15, 14, 17, 14, 19, 19, 44, 45, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 16, 40, 41, 18, 20, 19, 21, 22, 42, 23, 43, 23, 25, 26, 29, 46, 30, 47, 48, 49, 50, 51, 52, 53, 31, 54, 31, 55, 56 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, 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 { { 107282, 10, -4 }, { 124602, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 72641, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 133263, 10, -4 }, { 133263, 10, -4 }, { 141923, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 141923, 10, -4 }, { 150583, 10, -4 }, { 150583, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 100742, 10, -4 }, { 104728, 10, -4 }, { 111957, 10, -4 }, { 119928, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 6935, 10, -3 }, { 58611, 10, -4 }, { 127893, 10, -4 }, { 141923, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 141923, 10, -4 }, { 155953, 10, -4 }, { 155953, 10, -4 } }, y { { 2905, 10, -3 }, { 1905, 10, -3 }, { 4292, 10, -4 }, { -16192, 10, -4 }, { 405, 10, -3 }, { 1405, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { -2595, 10, -3 }, { 1405, 10, -3 }, { -95, 10, -3 }, { 1905, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { 1905, 10, -3 }, { 1405, 10, -3 }, { -95, 10, -3 }, { -1095, 10, -3 }, { -1595, 10, -3 }, { 4397, 10, -4 }, { -16297, 10, -4 }, { -742, 10, -4 }, { -11158, 10, -4 }, { 1405, 10, -3 }, { 405, 10, -3 }, { 1905, 10, -3 }, { 14291, 10, -4 }, { -11225, 10, -4 }, { -95, 10, -3 }, { 1405, 10, -3 }, { 405, 10, -3 }, { 19876, 10, -4 }, { 12973, 10, -4 }, { -5699, 10, -4 }, { -5699, 10, -4 }, { 238, 10, -2 }, { 238, 10, -2 }, { -1776, 10, -4 }, { 5127, 10, -4 }, { 9301, 10, -4 }, { 9301, 10, -4 }, { 10596, 10, -4 }, { -22496, 10, -4 }, { -2905, 10, -3 }, { -2905, 10, -3 }, { 95, 10, -3 }, { 2525, 10, -3 }, { 14268, 10, -4 }, { 20491, 10, -4 }, { 14315, 10, -4 }, { -5844, 10, -4 }, { -8146, 10, -4 }, { -16606, 10, -4 }, { -715, 10, -3 }, { 1715, 10, -3 }, { 95, 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, 17, 17, 18, 18, 20, 21, 22, 24, 24, 25, 26, 29, 30 }, aid2 { 14, 17, 14, 19, 18, 20, 19, 21, 22, 23, 23, 25, 26, 29, 30, 31, 31 } } } } } }, 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 { 582, 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 1 }, { 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 '00000371E07BB8000000000000000000000000000000000000003C78 81000000000000B1F400001E00100000000C0CE19E0633F6F7481400A803277274028288292122 A00998207EEC988F6EA2C4F9DF973C2AEEC61BDAE827B0D0130E20400102000240004080020400 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 "1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl ]-2-phenoxy-ethanone" }, { 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 "1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl] -2-phenoxyethanone" }, { 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 "1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] -2-phenoxyethanone" }, { 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 "1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] -2-phenoxyethanone" }, { 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 "1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-y l]-2-phenoxy-ethanone" }, { 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 "1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-2- phenoxy-ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H25N5O4/c1-29-18-12-16-17(13-19(18)30-2)24-22( 25-21(16)23)27-10-8-26(9-11-27)20(28)14-31-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14 H2,1-2H3,(H2,23,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NRCCKHYOMABEPC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "423.19065430" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H25N5O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "423.5" }, { 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)N3CCN(CC3)C(=O)COC4=CC=CC=C4)N) OC" }, { 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)N3CCN(CC3)C(=O)COC4=CC=CC=C4)N) OC" }, { 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 { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "423.19065430" } }, count { heavy-atom 31, 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 } } }