PC-Compounds ::= { { id { id cid 52325797 }, 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 }, 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, h }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 19, 22, 5, 7, 24, 25, 11, 16, 18, 6, 8, 23, 9, 10, 11, 26, 27, 28, 29, 30, 13, 14, 12, 31, 15, 17, 15, 32, 33, 34, 35, 36, 19, 37, 38, 39, 40, 41, 42, 43, 44, 20, 21, 45, 22, 46, 47 }, order { double, single, 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 8, 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, 47 }, conformers { { x { { 45981, 10, -4 }, { 81097, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 73007, 10, -4 }, { 82788, 10, -4 }, { 87788, 10, -4 }, { 3732, 10, -3 }, { 42881, 10, -4 }, { 49081, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3732, 10, -3 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 68399, 10, -4 }, { 8531, 10, -3 }, { 93954, 10, -4 } }, y { { 13988, 10, -4 }, { 2492, 10, -3 }, { -6012, 10, -4 }, { 13988, 10, -4 }, { -11012, 10, -4 }, { -21012, 10, -4 }, { -1012, 10, -4 }, { -6012, 10, -4 }, { -26012, 10, -4 }, { -26012, 10, -4 }, { 8988, 10, -4 }, { -36012, 10, -4 }, { -36012, 10, -4 }, { -21012, 10, -4 }, { -41012, 10, -4 }, { 23988, 10, -4 }, { -41012, 10, -4 }, { 8988, 10, -4 }, { 28988, 10, -4 }, { 38933, 10, -4 }, { 41012, 10, -4 }, { 32352, 10, -4 }, { -4812, 10, -4 }, { -643, 10, -4 }, { -11382, 10, -4 }, { -6838, 10, -4 }, { 64, 10, -4 }, { -643, 10, -4 }, { -2912, 10, -4 }, { -11382, 10, -4 }, { -22912, 10, -4 }, { -39112, 10, -4 }, { -15643, 10, -4 }, { -17912, 10, -4 }, { -26382, 10, -4 }, { -47212, 10, -4 }, { 29814, 10, -4 }, { 22911, 10, -4 }, { -46382, 10, -4 }, { -44112, 10, -4 }, { -35643, 10, -4 }, { 3618, 10, -4 }, { 5888, 10, -4 }, { 14357, 10, -4 }, { 43082, 10, -4 }, { 46676, 10, -4 }, { 31704, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 6, 6, 9, 10, 12, 13, 19, 20, 21 }, aid2 { 19, 22, 3, 9, 10, 13, 12, 15, 15, 20, 21, 22 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 2 }, { 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 "[(1S)-1-(2,5-dimethylphenyl)ethyl]-[2-[2-furylmethyl(methy l)amino]-2-oxo-ethyl]ammonium" }, { 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 "[(1S)-1-(2,5-dimethylphenyl)ethyl]-[2-[2-furanylmethyl(met hyl)amino]-2-oxoethyl]ammonium" }, { 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 "[(1S)-1-(2,5-dimethylphenyl)ethyl]-[2-[furan-2-ylme thyl(methyl)amino]-2-oxoethyl]azanium" }, { 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 "[(1S)-1-(2,5-dimethylphenyl)ethyl]-[2-[furan-2-ylmethyl(me thyl)amino]-2-oxoethyl]azanium" }, { 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 "[(1S)-1-(2,5-dimethylphenyl)ethyl]-[2-[furan-2-ylmethyl(me thyl)amino]-2-oxidanylidene-ethyl]azanium" }, { 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 "[(1S)-1-(2,5-dimethylphenyl)ethyl]-[2-[2-furfuryl(methyl)a mino]-2-keto-ethyl]ammonium" }, { 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/p+1/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-O" }, { 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 "301.191603044" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H25N2O2+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.4" }, { 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)[NH2+]CC(=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)[NH2+]CC(=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 { 501, 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 "301.191603044" } }, 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 } } }