PC-Compounds ::= { { id { id cid 51747592 }, 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, 68, 69, 70, 71 }, element { o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 35, 35, 35 }, aid2 { 10, 19, 31, 12, 34, 35, 7, 11, 12, 8, 10, 37, 9, 10, 36, 14, 15, 16, 13, 18, 19, 38, 39, 17, 21, 24, 40, 41, 42, 43, 44, 45, 46, 47, 48, 20, 49, 50, 23, 51, 26, 25, 52, 53, 22, 54, 23, 27, 55, 56, 57, 58, 29, 30, 28, 59, 60, 61, 62, 31, 63, 32, 64, 33, 65, 66, 34, 67, 34, 68, 69, 70, 71 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 9, bottom 10, below 36, parity clockwise, 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, 68, 69, 70, 71 }, conformers { { x { { 2866, 10, -3 }, { 72437, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 64347, 10, -4 }, { 45981, 10, -4 }, { 74128, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 79128, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3903, 10, -3 }, { 3676, 10, -3 }, { 28291, 10, -4 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 2903, 10, -3 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 6001, 10, -3 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 59739, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 7665, 10, -3 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 85294, 10, -4 }, { 111972, 10, -4 }, { 97942, 10, -4 }, { 120823, 10, -4 }, { 129292, 10, -4 }, { 127023, 10, -4 } }, y { { 3988, 10, -4 }, { 1992, 10, -3 }, { -6012, 10, -4 }, { 23988, 10, -4 }, { 8988, 10, -4 }, { 18988, 10, -4 }, { 3988, 10, -4 }, { 23988, 10, -4 }, { -6012, 10, -4 }, { 8988, 10, -4 }, { 18988, 10, -4 }, { 3988, 10, -4 }, { -11012, 10, -4 }, { 28988, 10, -4 }, { 32648, 10, -4 }, { 15328, 10, -4 }, { 8988, 10, -4 }, { -11012, 10, -4 }, { 23988, 10, -4 }, { 3988, 10, -4 }, { -21012, 10, -4 }, { -26012, 10, -4 }, { -21012, 10, -4 }, { -6012, 10, -4 }, { 8988, 10, -4 }, { 33933, 10, -4 }, { -36012, 10, -4 }, { 36012, 10, -4 }, { 3988, 10, -4 }, { 18988, 10, -4 }, { 27352, 10, -4 }, { 8988, 10, -4 }, { 23988, 10, -4 }, { 18988, 10, -4 }, { 18988, 10, -4 }, { 10188, 10, -4 }, { 22088, 10, -4 }, { 24814, 10, -4 }, { 17911, 10, -4 }, { 34357, 10, -4 }, { 32088, 10, -4 }, { 23618, 10, -4 }, { 29548, 10, -4 }, { 38017, 10, -4 }, { 35748, 10, -4 }, { 18428, 10, -4 }, { 9958, 10, -4 }, { 12228, 10, -4 }, { 13737, 10, -4 }, { 13737, 10, -4 }, { -7912, 10, -4 }, { -762, 10, -4 }, { -762, 10, -4 }, { -24112, 10, -4 }, { -24112, 10, -4 }, { -643, 10, -4 }, { -2912, 10, -4 }, { -11382, 10, -4 }, { 38082, 10, -4 }, { -36012, 10, -4 }, { -42212, 10, -4 }, { -36012, 10, -4 }, { 41676, 10, -4 }, { -2212, 10, -4 }, { 22088, 10, -4 }, { 26704, 10, -4 }, { 5888, 10, -4 }, { 30188, 10, -4 }, { 13618, 10, -4 }, { 15888, 10, -4 }, { 24357, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 9, 9, 13, 18, 19, 21, 22, 25, 25, 26, 28, 29, 30, 32, 33 }, aid2 { 19, 31, 5, 13, 18, 21, 23, 26, 22, 23, 29, 30, 28, 31, 32, 33, 34, 34 } } } } } }, charge 0, 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 { 683, 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 4 }, { 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 10 }, { 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 '00000371F07B38000000000000000000000000000001200000003060 0000000000000001D000001E00100000000CACE19806320683C004408802A95290008208002420 000888018E0CC80E663284B53B973928E4D61198A98798D9E28EE000020000100000C000040000 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 "N-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxo-e thyl]-N-(2-furylmethyl)-3-(4-methoxyphenyl)propanamide" }, { 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-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoet hyl]-N-(2-furanylmethyl)-3-(4-methoxyphenyl)propanamide" }, { 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-[(1S)-2-(tert-butylamino)-1-(2,4-di methylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)propa namide" }, { 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-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoet hyl]-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)propanamide" }, { 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 "N-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxida nylidene-ethyl]-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)propanamide" }, { 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-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-keto- ethyl]-N-(2-furfuryl)-3-(4-methoxyphenyl)propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H36N2O4/c1-20-9-15-25(21(2)18-20)27(28(33)30-2 9(3,4)5)31(19-24-8-7-17-35-24)26(32)16-12-22-10-13-23(34-6)14-11-22/h7-11,13-1 5,17-18,27H,12,16,19H2,1-6H3,(H,30,33)/t27-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NWQZDKBFVRHFGD-MHZLTWQESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 49, 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 "476.26750763" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H36N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "476.6" }, { 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(=O)NC(C)(C)C)N(CC2=CC=CO2)C(=O)CCC3=CC= C(C=C3)OC)C" }, { 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@@H](C(=O)NC(C)(C)C)N(CC2=CC=CO2)C(=O)CCC 3=CC=C(C=C3)OC)C" }, { 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 { 718, 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 "476.26750763" } }, count { heavy-atom 35, 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 } } }