PC-Compounds ::= { { id { id cid 653186 }, 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, 66, 67 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 18, 19, 24, 32, 25, 33, 28, 34, 9, 10, 17, 13, 19, 50, 18, 21, 51, 11, 14, 35, 12, 15, 36, 13, 37, 38, 13, 39, 40, 41, 16, 42, 43, 16, 44, 45, 46, 47, 18, 48, 49, 20, 22, 23, 26, 27, 25, 52, 24, 53, 28, 28, 29, 54, 30, 55, 31, 56, 31, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, order { double, 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, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 11, bottom 14, below 35, parity any, type tetrahedral }, tetrahedral { center 10, above 6, top 12, bottom 15, below 36, parity any, type tetrahedral } }, 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, 66, 67 }, conformers { { x { { 9618, 10, -3 }, { 66985, 10, -4 }, { 37057, 10, -4 }, { 25209, 10, -4 }, { 21736, 10, -4 }, { 8618, 10, -3 }, { 61061, 10, -4 }, { 8118, 10, -3 }, { 93546, 10, -4 }, { 90958, 10, -4 }, { 73214, 10, -4 }, { 78748, 10, -4 }, { 70458, 10, -4 }, { 107863, 10, -4 }, { 103675, 10, -4 }, { 111446, 10, -4 }, { 8118, 10, -3 }, { 8618, 10, -3 }, { 59324, 10, -4 }, { 49927, 10, -4 }, { 8618, 10, -3 }, { 42267, 10, -4 }, { 48191, 10, -4 }, { 38794, 10, -4 }, { 3287, 10, -3 }, { 8118, 10, -3 }, { 9618, 10, -3 }, { 31133, 10, -4 }, { 8618, 10, -3 }, { 10118, 10, -3 }, { 9618, 10, -3 }, { 44718, 10, -4 }, { 26946, 10, -4 }, { 2, 10, 0 }, { 93592, 10, -4 }, { 91139, 10, -4 }, { 73164, 10, -4 }, { 67071, 10, -4 }, { 7469, 10, -3 }, { 82914, 10, -4 }, { 69702, 10, -4 }, { 113941, 10, -4 }, { 107672, 10, -4 }, { 9983, 10, -3 }, { 108085, 10, -4 }, { 114823, 10, -4 }, { 116971, 10, -4 }, { 76431, 10, -4 }, { 76431, 10, -4 }, { 56311, 10, -4 }, { 7498, 10, -3 }, { 43343, 10, -4 }, { 5294, 10, -3 }, { 7498, 10, -3 }, { 9928, 10, -3 }, { 8308, 10, -3 }, { 10738, 10, -3 }, { 9928, 10, -3 }, { 40732, 10, -4 }, { 49467, 10, -4 }, { 48703, 10, -4 }, { 33052, 10, -4 }, { 28022, 10, -4 }, { 2084, 10, -3 }, { 13894, 10, -4 }, { 18923, 10, -4 }, { 26106, 10, -4 } }, y { { 25731, 10, -4 }, { -33836, 10, -4 }, { -53944, 10, -4 }, { -21392, 10, -4 }, { -41088, 10, -4 }, { 8411, 10, -4 }, { -1756, 10, -3 }, { 34391, 10, -4 }, { -1416, 10, -4 }, { -11075, 10, -4 }, { -4527, 10, -4 }, { -19731, 10, -4 }, { -14139, 10, -4 }, { -3392, 10, -4 }, { -19021, 10, -4 }, { -12728, 10, -4 }, { 17071, 10, -4 }, { 25731, 10, -4 }, { -27408, 10, -4 }, { -30828, 10, -4 }, { 43052, 10, -4 }, { -244, 10, -2 }, { -40676, 10, -4 }, { -44096, 10, -4 }, { -2782, 10, -3 }, { 51712, 10, -4 }, { 43052, 10, -4 }, { -37668, 10, -4 }, { 60372, 10, -4 }, { 51712, 10, -4 }, { 60372, 10, -4 }, { -60372, 10, -4 }, { -11544, 10, -4 }, { -50937, 10, -4 }, { -7615, 10, -4 }, { -17272, 10, -4 }, { 1673, 10, -4 }, { -3689, 10, -4 }, { -24418, 10, -4 }, { -24323, 10, -4 }, { -20293, 10, -4 }, { -2169, 10, -4 }, { 2805, 10, -4 }, { -23885, 10, -4 }, { -2338, 10, -3 }, { -17928, 10, -4 }, { -9913, 10, -4 }, { 21056, 10, -4 }, { 13086, 10, -4 }, { -13574, 10, -4 }, { 34391, 10, -4 }, { -18294, 10, -4 }, { -44661, 10, -4 }, { 51712, 10, -4 }, { 37682, 10, -4 }, { 65742, 10, -4 }, { 51712, 10, -4 }, { 65742, 10, -4 }, { -65122, 10, -4 }, { -64357, 10, -4 }, { -55623, 10, -4 }, { -12621, 10, -4 }, { -5438, 10, -4 }, { -10468, 10, -4 }, { -4986, 10, -3 }, { -57042, 10, -4 }, { -52013, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 10, 20, 20, 21, 21, 22, 23, 24, 25, 26, 27, 29, 30 }, aid2 { 14, 15, 22, 23, 26, 27, 25, 24, 28, 28, 29, 30, 31, 31 } } } } } }, 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 { 657, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 8 }, { 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 '00000371F07B38000000000000000000000000000000000000003C78 81000000180000014000001E00100000000C2CC1980632C683C004008802255250008208002522 000888818EECC80D6732C4F5BB94312A65D615CAE987BAFC9ECE20000108000040004000021000 008000000000000000'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 "N-[9-(2-anilino-2-oxo-ethyl)-9-azabicyclo[3.3.1]nonan-3-yl ]-3,4,5-trimethoxy-benzamide" }, { 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 "N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl] -3,4,5-trimethoxybenzamide" }, { 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 "N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nona n-3-yl]-3,4,5-trimethoxybenzamide" }, { 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 "N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl] -3,4,5-trimethoxybenzamide" }, { 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 "3,4,5-trimethoxy-N-[9-(2-oxidanylidene-2-phenylazanyl-ethy l)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide" }, { 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 "N-[9-(2-anilino-2-keto-ethyl)-9-azabicyclo[3.3.1]nonan-3-y l]-3,4,5-trimethoxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H33N3O5/c1-32-22-12-17(13-23(33-2)25(22)34-3)2 6(31)28-19-14-20-10-7-11-21(15-19)29(20)16-24(30)27-18-8-5-4-6-9-18/h4-6,8-9,1 2-13,19-21H,7,10-11,14-16H2,1-3H3,(H,27,30)(H,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GBPZEGDRVCGMTG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "467.24202116" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H33N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "467.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1OC)OC)C(=O)NC2CC3CCCC(C2)N3CC(=O)NC4=CC=CC= C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1OC)OC)C(=O)NC2CC3CCCC(C2)N3CC(=O)NC4=CC=CC= C4" }, { 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 { 891, 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 "467.24202116" } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }