PC-Compounds ::= { { id { id cid 60156312 }, 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 }, 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, 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, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 17, 18, 23, 31, 24, 32, 27, 33, 9, 10, 16, 15, 18, 47, 17, 20, 48, 11, 13, 34, 12, 14, 35, 12, 36, 37, 38, 39, 15, 40, 41, 15, 42, 43, 44, 17, 45, 46, 19, 21, 22, 25, 26, 24, 49, 23, 50, 27, 27, 28, 51, 29, 52, 30, 53, 30, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, 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, 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 13, below 34, parity any, type tetrahedral }, tetrahedral { center 10, above 6, top 12, bottom 14, below 35, 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 }, conformers { { x { { 9618, 10, -3 }, { 66985, 10, -4 }, { 25209, 10, -4 }, { 37057, 10, -4 }, { 21736, 10, -4 }, { 8618, 10, -3 }, { 61061, 10, -4 }, { 8118, 10, -3 }, { 93546, 10, -4 }, { 90958, 10, -4 }, { 107536, 10, -4 }, { 104948, 10, -4 }, { 73214, 10, -4 }, { 78748, 10, -4 }, { 70458, 10, -4 }, { 8118, 10, -3 }, { 8618, 10, -3 }, { 59324, 10, -4 }, { 49927, 10, -4 }, { 8618, 10, -3 }, { 48191, 10, -4 }, { 42267, 10, -4 }, { 3287, 10, -3 }, { 38794, 10, -4 }, { 8118, 10, -3 }, { 9618, 10, -3 }, { 31133, 10, -4 }, { 8618, 10, -3 }, { 10118, 10, -3 }, { 9618, 10, -3 }, { 26946, 10, -4 }, { 44718, 10, -4 }, { 2, 10, 0 }, { 9724, 10, -3 }, { 91786, 10, -4 }, { 113475, 10, -4 }, { 109485, 10, -4 }, { 102998, 10, -4 }, { 110887, 10, -4 }, { 73164, 10, -4 }, { 67071, 10, -4 }, { 7469, 10, -3 }, { 82914, 10, -4 }, { 69702, 10, -4 }, { 76431, 10, -4 }, { 76431, 10, -4 }, { 56311, 10, -4 }, { 7498, 10, -3 }, { 5294, 10, -3 }, { 43343, 10, -4 }, { 7498, 10, -3 }, { 9928, 10, -3 }, { 8308, 10, -3 }, { 10738, 10, -3 }, { 9928, 10, -3 }, { 33052, 10, -4 }, { 28022, 10, -4 }, { 2084, 10, -3 }, { 40732, 10, -4 }, { 49467, 10, -4 }, { 48703, 10, -4 }, { 13894, 10, -4 }, { 18923, 10, -4 }, { 26106, 10, -4 } }, y { { 25731, 10, -4 }, { -33836, 10, -4 }, { -21392, 10, -4 }, { -53944, 10, -4 }, { -41088, 10, -4 }, { 8411, 10, -4 }, { -1756, 10, -3 }, { 34391, 10, -4 }, { -1416, 10, -4 }, { -11075, 10, -4 }, { -6504, 10, -4 }, { -16163, 10, -4 }, { -4527, 10, -4 }, { -19731, 10, -4 }, { -14139, 10, -4 }, { 17071, 10, -4 }, { 25731, 10, -4 }, { -27408, 10, -4 }, { -30828, 10, -4 }, { 43052, 10, -4 }, { -40676, 10, -4 }, { -244, 10, -2 }, { -2782, 10, -3 }, { -44096, 10, -4 }, { 51712, 10, -4 }, { 43052, 10, -4 }, { -37668, 10, -4 }, { 60372, 10, -4 }, { 51712, 10, -4 }, { 60372, 10, -4 }, { -11544, 10, -4 }, { -60372, 10, -4 }, { -50937, 10, -4 }, { 3564, 10, -4 }, { -17219, 10, -4 }, { -8281, 10, -4 }, { -618, 10, -4 }, { -22048, 10, -4 }, { -17941, 10, -4 }, { 1673, 10, -4 }, { -3689, 10, -4 }, { -24418, 10, -4 }, { -24323, 10, -4 }, { -20293, 10, -4 }, { 21056, 10, -4 }, { 13086, 10, -4 }, { -13574, 10, -4 }, { 34391, 10, -4 }, { -44661, 10, -4 }, { -18294, 10, -4 }, { 51712, 10, -4 }, { 37682, 10, -4 }, { 65742, 10, -4 }, { 51712, 10, -4 }, { 65742, 10, -4 }, { -12621, 10, -4 }, { -5438, 10, -4 }, { -10468, 10, -4 }, { -65122, 10, -4 }, { -64357, 10, -4 }, { -55623, 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, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 11, 12, 21, 22, 25, 26, 24, 23, 27, 27, 28, 29, 30, 30 } } } } } }, 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 { 642, 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 '00000371E07B38000000000000000000000000000001600000003C60 80000600000000014000001E00100000000C2CC1980632C683C004008802255250008208002522 000888818EECC80D6732C4F5BB94312A65D615CAE987BAFC1ECE20000108000040004000021000 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-[8-(2-anilino-2-oxo-ethyl)-8-azabicyclo[3.2.1]octan-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-[8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-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-[8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octa 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-[8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-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-[8-(2-oxidanylidene-2-phenylazanyl-ethy l)-8-azabicyclo[3.2.1]octan-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-[8-(2-anilino-2-keto-ethyl)-8-azabicyclo[3.2.1]octan-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/C25H31N3O5/c1-31-21-11-16(12-22(32-2)24(21)33-3)2 5(30)27-18-13-19-9-10-20(14-18)28(19)15-23(29)26-17-7-5-4-6-8-17/h4-8,11-12,18 -20H,9-10,13-15H2,1-3H3,(H,26,29)(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HKKGFCHIHPHJLM-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 { 32, 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 "453.22637110" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H31N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "453.5" }, { 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)NC2CC3CCC(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)NC2CC3CCC(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 "453.22637110" } }, count { heavy-atom 33, 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 } } }