PC-Compounds ::= { { id { id cid 52325798 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 12, 19, 22, 5, 8, 24, 12, 16, 18, 6, 9, 23, 7, 10, 13, 15, 12, 25, 26, 27, 28, 29, 11, 30, 14, 17, 14, 31, 32, 33, 34, 35, 19, 36, 37, 38, 39, 40, 41, 42, 43, 20, 21, 44, 22, 45, 46 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 3, top 9, bottom 6, below 23, parity counterclockwise, 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 }, conformers { { x { { 63301, 10, -4 }, { 71391, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 55211, 10, -4 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 49315, 10, -4 }, { 54657, 10, -4 }, { 71946, 10, -4 } }, y { { -194, 10, -4 }, { 35684, 10, -4 }, { -10194, 10, -4 }, { 14806, 10, -4 }, { -15194, 10, -4 }, { -25194, 10, -4 }, { -30194, 10, -4 }, { -194, 10, -4 }, { -10194, 10, -4 }, { -30194, 10, -4 }, { -40194, 10, -4 }, { 4806, 10, -4 }, { -40194, 10, -4 }, { -45194, 10, -4 }, { -25194, 10, -4 }, { 19806, 10, -4 }, { -45194, 10, -4 }, { 19806, 10, -4 }, { 29806, 10, -4 }, { 35684, 10, -4 }, { 45194, 10, -4 }, { 45194, 10, -4 }, { -8994, 10, -4 }, { -13294, 10, -4 }, { 5632, 10, -4 }, { -1271, 10, -4 }, { -4825, 10, -4 }, { -7094, 10, -4 }, { -15564, 10, -4 }, { -27094, 10, -4 }, { -43294, 10, -4 }, { -51394, 10, -4 }, { -19825, 10, -4 }, { -22094, 10, -4 }, { -30564, 10, -4 }, { 1398, 10, -3 }, { 20882, 10, -4 }, { -50564, 10, -4 }, { -48294, 10, -4 }, { -39825, 10, -4 }, { 25175, 10, -4 }, { 22906, 10, -4 }, { 14436, 10, -4 }, { 33768, 10, -4 }, { 5021, 10, -3 }, { 5021, 10, -3 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 6, 6, 7, 10, 11, 13, 19, 20, 21 }, aid2 { 19, 22, 3, 7, 10, 13, 11, 14, 14, 20, 21, 22 } } } } } }, 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 { 361, 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 3 }, { 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 1 }, { 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 6 }, { 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 '00000371E07B30000000000000000000000000000001200000003000 0000000000000001C000001E00100000000C2CE19806320483C004408802A95290008208002420 000888818E0CC80E663284B53B973928E4D61198A9879891C20EC0000200001000008000040000 200000000000000000'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 "2-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-N-(2-furylmeth yl)-N-methyl-acetamide" }, { 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 "2-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-N-(2-furanylme thyl)-N-methylacetamide" }, { 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 "2-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-N-(furan-2-ylmethyl)-N-methylacetamide" }, { 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 "2-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-N-(furan-2-ylm ethyl)-N-methylacetamide" }, { 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 "2-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-N-(furan-2-ylm ethyl)-N-methyl-ethanamide" }, { 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 "2-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-N-(2-furfuryl) -N-methyl-acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H24N2O2/c1-13-7-8-14(2)17(10-13)15(3)19-11-18( 21)20(4)12-16-6-5-9-22-16/h5-10,15,19H,11-12H2,1-4H3/t15-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GEEYVTOVODOQAC-HNNXBMFYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 25, 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 "300.183778013" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H24N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "300.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)C)C(C)NCC(=O)N(C)CC2=CC=CO2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)C)[C@H](C)NCC(=O)N(C)CC2=CC=CO2" }, { 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 { 455, 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 "300.183778013" } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }