PC-Compounds ::= { { id { id cid 70507736 }, 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, 59, 60, 61 }, element { cl, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 23, 23, 24, 24, 26, 26, 27, 27, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 61, 20, 28, 30, 29, 31, 59, 60, 16, 17, 20, 18, 19, 22, 22, 23, 22, 25, 25, 51, 52, 12, 13, 21, 14, 32, 33, 15, 34, 35, 15, 36, 37, 38, 39, 18, 40, 41, 19, 42, 43, 44, 45, 46, 47, 21, 48, 24, 26, 25, 27, 28, 49, 29, 50, 29, 53, 54, 55, 56, 57, 58 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, 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, single, single, 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, 59, 60, 61 }, conformers { { x { { 60413, 10, -4 }, { 92663, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 65413, 10, -4 }, { 84003, 10, -4 }, { 66682, 10, -4 }, { 49362, 10, -4 }, { 58022, 10, -4 }, { 49362, 10, -4 }, { 109984, 10, -4 }, { 119119, 10, -4 }, { 111029, 10, -4 }, { 125811, 10, -4 }, { 120811, 10, -4 }, { 75343, 10, -4 }, { 84003, 10, -4 }, { 66682, 10, -4 }, { 75343, 10, -4 }, { 92663, 10, -4 }, { 101324, 10, -4 }, { 58022, 10, -4 }, { 40702, 10, -4 }, { 40702, 10, -4 }, { 49362, 10, -4 }, { 31762, 10, -4 }, { 31762, 10, -4 }, { 22702, 10, -4 }, { 22702, 10, -4 }, { 14099, 10, -4 }, { 5381, 10, -4 }, { 116019, 10, -4 }, { 124135, 10, -4 }, { 110381, 10, -4 }, { 104829, 10, -4 }, { 129959, 10, -4 }, { 130826, 10, -4 }, { 126475, 10, -4 }, { 118895, 10, -4 }, { 79328, 10, -4 }, { 71358, 10, -4 }, { 86124, 10, -4 }, { 90109, 10, -4 }, { 64562, 10, -4 }, { 60577, 10, -4 }, { 71358, 10, -4 }, { 79328, 10, -4 }, { 101324, 10, -4 }, { 31834, 10, -4 }, { 31834, 10, -4 }, { 54731, 10, -4 }, { 43993, 10, -4 }, { 20299, 10, -4 }, { 14123, 10, -4 }, { 7899, 10, -4 }, { 8461, 10, -4 }, { 0, 10, 0 }, { 2302, 10, -4 }, { 70783, 10, -4 }, { 60044, 10, -4 }, { 70413, 10, -4 } }, y { { 0, 10, 0 }, { 83263, 10, -4 }, { 58504, 10, -4 }, { 38021, 10, -4 }, { 111314, 10, -4 }, { 68263, 10, -4 }, { 58263, 10, -4 }, { 58263, 10, -4 }, { 43263, 10, -4 }, { 28263, 10, -4 }, { 73263, 10, -4 }, { 69195, 10, -4 }, { 83208, 10, -4 }, { 76627, 10, -4 }, { 85287, 10, -4 }, { 73263, 10, -4 }, { 58263, 10, -4 }, { 68263, 10, -4 }, { 53263, 10, -4 }, { 73263, 10, -4 }, { 68263, 10, -4 }, { 53263, 10, -4 }, { 53263, 10, -4 }, { 43263, 10, -4 }, { 38263, 10, -4 }, { 58609, 10, -4 }, { 37916, 10, -4 }, { 53471, 10, -4 }, { 43055, 10, -4 }, { 68504, 10, -4 }, { 42988, 10, -4 }, { 63826, 10, -4 }, { 65551, 10, -4 }, { 89374, 10, -4 }, { 83208, 10, -4 }, { 72019, 10, -4 }, { 80271, 10, -4 }, { 87809, 10, -4 }, { 91184, 10, -4 }, { 78012, 10, -4 }, { 78012, 10, -4 }, { 52436, 10, -4 }, { 59339, 10, -4 }, { 74089, 10, -4 }, { 67186, 10, -4 }, { 48513, 10, -4 }, { 48513, 10, -4 }, { 62063, 10, -4 }, { 64809, 10, -4 }, { 31716, 10, -4 }, { 25163, 10, -4 }, { 25163, 10, -4 }, { 6848, 10, -3 }, { 74704, 10, -4 }, { 68528, 10, -4 }, { 48369, 10, -4 }, { 46067, 10, -4 }, { 37606, 10, -4 }, { 114414, 10, -4 }, { 114414, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 23, 23, 24, 24, 26, 27, 28 }, aid2 { 22, 23, 22, 25, 24, 26, 25, 27, 28, 29, 29 } } } } } }, 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 { 599, 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 3 }, { 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 4 }, { 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 '00000371E07BB8000400000000000000000000000001800000003C58 80000000000000B1F000001E00100800000C0CC19E0633F6F7481400A803277274008288292122 A00198203EECD88D6EA2C4F9DB94342A6EC61BCAE927B0D0130E20400102000240004080020400 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-cyclopentylidene-ethanone;hydrate;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 "1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl] -2-cyclopentylideneethanone;hydrate;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 "1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] -2-cyclopentylideneethanone;hydrate;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 "1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl] -2-cyclopentylideneethanone;hydrate;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 "1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-y l]-2-cyclopentylidene-ethanone;hydrate;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 "1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-2- cyclopentylidene-ethanone;hydrate;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/C21H27N5O3.ClH.H2O/c1-28-17-12-15-16(13-18(17)29- 2)23-21(24-20(15)22)26-9-7-25(8-10-26)19(27)11-14-5-3-4-6-14;;/h11-13H,3-10H2, 1-2H3,(H2,22,23,24);1H;1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AWTIBRURYIEWCY-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 "451.1986321" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H30ClN5O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "451.9" }, { 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)C=C4CCCC4)N)OC.O .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)N3CCN(CC3)C(=O)C=C4CCCC4)N)OC.O .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 { 948, 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 "451.1986321" } }, 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 3, tautomers -1 } } }