PC-Compounds ::= { { id { id cid 70519781 }, 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 }, element { cl, o, o, o, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 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, 21, 21, 22, 23, 24, 24, 25, 25, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 60, 9, 49, 26, 28, 27, 29, 18, 19, 20, 20, 21, 20, 22, 22, 52, 53, 10, 12, 13, 11, 30, 31, 16, 17, 32, 14, 33, 34, 15, 35, 36, 15, 37, 38, 39, 40, 18, 41, 42, 19, 43, 44, 45, 46, 47, 48, 23, 24, 23, 25, 26, 50, 27, 51, 27, 54, 55, 56, 57, 58, 59 }, order { 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, 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 }, conformers { { x { { 54107, 10, -4 }, { 103403, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 66682, 10, -4 }, { 49362, 10, -4 }, { 58022, 10, -4 }, { 49362, 10, -4 }, { 101324, 10, -4 }, { 92663, 10, -4 }, { 84003, 10, -4 }, { 96324, 10, -4 }, { 111105, 10, -4 }, { 103015, 10, -4 }, { 11215, 10, -3 }, { 84003, 10, -4 }, { 75343, 10, -4 }, { 75343, 10, -4 }, { 66682, 10, -4 }, { 58022, 10, -4 }, { 40702, 10, -4 }, { 49362, 10, -4 }, { 40702, 10, -4 }, { 31762, 10, -4 }, { 31762, 10, -4 }, { 22702, 10, -4 }, { 22702, 10, -4 }, { 14099, 10, -4 }, { 5381, 10, -4 }, { 96648, 10, -4 }, { 88678, 10, -4 }, { 84003, 10, -4 }, { 91308, 10, -4 }, { 92175, 10, -4 }, { 117305, 10, -4 }, { 111753, 10, -4 }, { 97999, 10, -4 }, { 106115, 10, -4 }, { 114066, 10, -4 }, { 118215, 10, -4 }, { 86124, 10, -4 }, { 90109, 10, -4 }, { 79328, 10, -4 }, { 71358, 10, -4 }, { 71358, 10, -4 }, { 79328, 10, -4 }, { 64562, 10, -4 }, { 60577, 10, -4 }, { 109299, 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 }, { 64107, 10, -4 } }, y { { 0, 10, 0 }, { 78049, 10, -4 }, { 58509, 10, -4 }, { 38026, 10, -4 }, { 58268, 10, -4 }, { 58268, 10, -4 }, { 43268, 10, -4 }, { 28268, 10, -4 }, { 68268, 10, -4 }, { 73268, 10, -4 }, { 68268, 10, -4 }, { 59608, 10, -4 }, { 66189, 10, -4 }, { 52176, 10, -4 }, { 56244, 10, -4 }, { 58268, 10, -4 }, { 73268, 10, -4 }, { 53268, 10, -4 }, { 68268, 10, -4 }, { 53268, 10, -4 }, { 53268, 10, -4 }, { 38268, 10, -4 }, { 43268, 10, -4 }, { 58614, 10, -4 }, { 37921, 10, -4 }, { 53476, 10, -4 }, { 4306, 10, -3 }, { 68509, 10, -4 }, { 42993, 10, -4 }, { 78017, 10, -4 }, { 78017, 10, -4 }, { 74468, 10, -4 }, { 63252, 10, -4 }, { 55, 10, -1 }, { 66189, 10, -4 }, { 72355, 10, -4 }, { 48532, 10, -4 }, { 46807, 10, -4 }, { 50347, 10, -4 }, { 57533, 10, -4 }, { 52442, 10, -4 }, { 59344, 10, -4 }, { 78017, 10, -4 }, { 78017, 10, -4 }, { 48518, 10, -4 }, { 48518, 10, -4 }, { 74094, 10, -4 }, { 67191, 10, -4 }, { 79965, 10, -4 }, { 64814, 10, -4 }, { 31722, 10, -4 }, { 25168, 10, -4 }, { 25168, 10, -4 }, { 68485, 10, -4 }, { 74709, 10, -4 }, { 68533, 10, -4 }, { 48374, 10, -4 }, { 46072, 10, -4 }, { 37612, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 21, 21, 22, 23, 24, 25, 26 }, aid2 { 20, 21, 20, 22, 23, 24, 23, 25, 26, 27, 27 } } } } } }, 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 { 508, 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 7 }, { 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 3 }, { 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 5 }, { 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 '00000371E07BB0000400000000000000000000000001800000003C58 80000000000000B1F000001E00100800000D4CC19E0633F6F7481600A003266264008288292122 A00198203EEC988D2EA2C4F8DB84742A6EC01BCAE827B0D0D30E20400102000240004080020400 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 "1-[[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-piperidyl] methyl]cyclopentanol;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 "1-[[1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-piperidinyl ]methyl]-1-cyclopentanol;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 "1-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl ]methyl]cyclopentan-1-ol;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 "1-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl ]methyl]cyclopentan-1-ol;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 "1-[[1-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperidin-4- yl]methyl]cyclopentan-1-ol;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 "1-[[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-piperidyl] methyl]cyclopentanol;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/C21H30N4O3.ClH/c1-27-17-11-15-16(12-18(17)28-2)23 -20(24-19(15)22)25-9-5-14(6-10-25)13-21(26)7-3-4-8-21;/h11-12,14,26H,3-10,13H2 ,1-2H3,(H2,22,23,24);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RKFGESWIFXHDSU-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 "422.2084686" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H31ClN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "422.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)CC4(CCCC4)O)N)OC.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)CC4(CCCC4)O)N)OC.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 { 937, 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 "422.2084686" } }, count { heavy-atom 29, 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 } } }