PC-Compounds ::= { { id { id cid 70580110 }, 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, 62, 63, 64, 65 }, 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, 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, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 19, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 65, 18, 27, 30, 28, 31, 63, 64, 14, 15, 17, 18, 19, 43, 17, 20, 17, 21, 21, 52, 53, 12, 13, 16, 32, 14, 33, 34, 15, 35, 36, 37, 38, 39, 40, 18, 41, 42, 23, 44, 45, 22, 25, 22, 26, 24, 46, 47, 29, 48, 49, 27, 50, 28, 51, 28, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, 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, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, 62, 63, 64, 65 }, conformers { { x { { 69997, 10, -4 }, { 101324, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 74997, 10, -4 }, { 66682, 10, -4 }, { 109984, 10, -4 }, { 49362, 10, -4 }, { 58022, 10, -4 }, { 49362, 10, -4 }, { 84003, 10, -4 }, { 75343, 10, -4 }, { 84003, 10, -4 }, { 66682, 10, -4 }, { 75343, 10, -4 }, { 92663, 10, -4 }, { 58022, 10, -4 }, { 101324, 10, -4 }, { 118644, 10, -4 }, { 40702, 10, -4 }, { 49362, 10, -4 }, { 40702, 10, -4 }, { 127304, 10, -4 }, { 135965, 10, -4 }, { 31762, 10, -4 }, { 31762, 10, -4 }, { 22702, 10, -4 }, { 22702, 10, -4 }, { 144625, 10, -4 }, { 14099, 10, -4 }, { 5381, 10, -4 }, { 89372, 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 }, { 96648, 10, -4 }, { 88678, 10, -4 }, { 109984, 10, -4 }, { 114659, 10, -4 }, { 122629, 10, -4 }, { 13129, 10, -3 }, { 123319, 10, -4 }, { 131979, 10, -4 }, { 13995, 10, -3 }, { 31834, 10, -4 }, { 31834, 10, -4 }, { 54731, 10, -4 }, { 43993, 10, -4 }, { 147725, 10, -4 }, { 149994, 10, -4 }, { 141525, 10, -4 }, { 20299, 10, -4 }, { 14123, 10, -4 }, { 7899, 10, -4 }, { 8461, 10, -4 }, { 0, 10, 0 }, { 2302, 10, -4 }, { 80366, 10, -4 }, { 69628, 10, -4 }, { 79997, 10, -4 } }, y { { 0, 10, 0 }, { 58268, 10, -4 }, { 58509, 10, -4 }, { 38026, 10, -4 }, { 99602, 10, -4 }, { 58268, 10, -4 }, { 73268, 10, -4 }, { 58268, 10, -4 }, { 43268, 10, -4 }, { 28268, 10, -4 }, { 68268, 10, -4 }, { 73268, 10, -4 }, { 58268, 10, -4 }, { 68268, 10, -4 }, { 53268, 10, -4 }, { 73268, 10, -4 }, { 53268, 10, -4 }, { 68268, 10, -4 }, { 68268, 10, -4 }, { 53268, 10, -4 }, { 38268, 10, -4 }, { 43268, 10, -4 }, { 73268, 10, -4 }, { 68268, 10, -4 }, { 58614, 10, -4 }, { 37921, 10, -4 }, { 53476, 10, -4 }, { 4306, 10, -3 }, { 73268, 10, -4 }, { 68509, 10, -4 }, { 42993, 10, -4 }, { 65168, 10, -4 }, { 78017, 10, -4 }, { 78017, 10, -4 }, { 52442, 10, -4 }, { 59344, 10, -4 }, { 74094, 10, -4 }, { 67191, 10, -4 }, { 48518, 10, -4 }, { 48518, 10, -4 }, { 78017, 10, -4 }, { 78017, 10, -4 }, { 79468, 10, -4 }, { 63518, 10, -4 }, { 63518, 10, -4 }, { 78017, 10, -4 }, { 78017, 10, -4 }, { 63518, 10, -4 }, { 63518, 10, -4 }, { 64814, 10, -4 }, { 31722, 10, -4 }, { 25168, 10, -4 }, { 25168, 10, -4 }, { 67898, 10, -4 }, { 76368, 10, -4 }, { 78637, 10, -4 }, { 68485, 10, -4 }, { 74709, 10, -4 }, { 68533, 10, -4 }, { 48374, 10, -4 }, { 46072, 10, -4 }, { 37612, 10, -4 }, { 102702, 10, -4 }, { 102702, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 20, 20, 21, 22, 25, 26, 27 }, aid2 { 17, 20, 17, 21, 22, 25, 22, 26, 27, 28, 28 } } } } } }, 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 { 515, 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 8 }, { 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 4 }, { 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 8 }, { 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 '00000371F07BB8000400000000000000000000000000000000003C58 80000000000000B1F000001E00100800000D0CC19E0633F6F7C81400A803277274008288292122 A00198A13EEC988D2EB2C4F8DB84342A6ED61BCAE827B8D1130E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-piperidyl]- N-butyl-acetamide;hydrate;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 "2-[1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-piperidinyl] -N-butylacetamide;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl] -N-butylacetamide;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl] -N-butylacetamide;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[1-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperidin-4-y l]-N-butyl-ethanamide;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-piperidyl]- N-butyl-acetamide;hydrate;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/C21H31N5O3.ClH.H2O/c1-4-5-8-23-19(27)11-14-6-9-26 (10-7-14)21-24-16-13-18(29-3)17(28-2)12-15(16)20(22)25-21;;/h12-14H,4-11H2,1-3 H3,(H,23,27)(H2,22,24,25);1H;1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YQJWRWBNVKQXAL-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 "455.2299323" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H34ClN5O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCNC(=O)CC1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCNC(=O)CC1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.O.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 { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "455.2299323" } }, 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 } } }