PC-Compounds ::= { { id { id cid 53527296 }, 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, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 10, 11, 20, 24, 6, 9, 11, 10, 14, 32, 7, 10, 25, 8, 26, 27, 9, 28, 29, 30, 31, 12, 13, 15, 16, 19, 20, 33, 34, 18, 35, 17, 36, 18, 21, 37, 38, 39, 40, 22, 41, 42, 43, 23, 44, 24, 45, 46 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 10, below 25, 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 }, conformers { { x { { 30084, 10, -4 }, { 2866, 10, -3 }, { 45457, 10, -4 }, { 45981, 10, -4 }, { 41674, 10, -4 }, { 47026, 10, -4 }, { 56808, 10, -4 }, { 61808, 10, -4 }, { 55116, 10, -4 }, { 39595, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 34242, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 36321, 10, -4 }, { 3732, 10, -3 }, { 2963, 10, -3 }, { 3463, 10, -3 }, { 44412, 10, -4 }, { 41238, 10, -4 }, { 62472, 10, -4 }, { 54892, 10, -4 }, { 65956, 10, -4 }, { 66823, 10, -4 }, { 52016, 10, -4 }, { 60132, 10, -4 }, { 4757, 10, -3 }, { 28494, 10, -4 }, { 30957, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 23464, 10, -4 }, { 32108, 10, -4 }, { 49019, 10, -4 } }, y { { 6555, 10, -4 }, { -6991, 10, -4 }, { 39967, 10, -4 }, { -6991, 10, -4 }, { 19427, 10, -4 }, { 2954, 10, -4 }, { 5033, 10, -4 }, { -3627, 10, -4 }, { -11059, 10, -4 }, { 9645, 10, -4 }, { -11991, 10, -4 }, { -21991, 10, -4 }, { -26991, 10, -4 }, { 26118, 10, -4 }, { -26991, 10, -4 }, { -36991, 10, -4 }, { -41991, 10, -4 }, { -36991, 10, -4 }, { -21991, 10, -4 }, { 359, 10, -2 }, { -51991, 10, -4 }, { 43331, 10, -4 }, { 51991, 10, -4 }, { 49912, 10, -4 }, { 732, 10, -4 }, { 7555, 10, -4 }, { 1093, 10, -3 }, { -8235, 10, -4 }, { 17, 10, -4 }, { -16428, 10, -4 }, { -14703, 10, -4 }, { 21343, 10, -4 }, { 28441, 10, -4 }, { 2086, 10, -3 }, { -23891, 10, -4 }, { -40091, 10, -4 }, { -40091, 10, -4 }, { -16622, 10, -4 }, { -18891, 10, -4 }, { -27361, 10, -4 }, { -51991, 10, -4 }, { -58191, 10, -4 }, { -51991, 10, -4 }, { 42683, 10, -4 }, { 57655, 10, -4 }, { 54061, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 12, 12, 13, 15, 16, 17, 20, 22, 23 }, aid2 { 20, 24, 10, 13, 15, 16, 18, 17, 18, 22, 23, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 468, 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 4 }, { 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 '00000371E07B30000000000000000000000000000001624000003000 0000000000000001C000001E00100000000C2CE19806320483C004408802A95290008208002420 000888818E0CC80E663284B53B973928E4D61198A9879899C28EC0000200001000008000040000 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 "1-(2,4-dimethylbenzoyl)-N-(2-furylmethyl)pyrrolidine-2-car boxamide" }, { 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 "1-[(2,4-dimethylphenyl)-oxomethyl]-N-(2-furanylmethyl)-2-p yrrolidinecarboxamide" }, { 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 "1-(2,4-dimethylbenzoyl)-N-(furan-2-ylmethyl)pyrroli dine-2-carboxamide" }, { 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 "1-(2,4-dimethylbenzoyl)-N-(furan-2-ylmethyl)pyrrolidine-2- carboxamide" }, { 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 "1-(2,4-dimethylphenyl)carbonyl-N-(furan-2-ylmethyl)pyrroli dine-2-carboxamide" }, { 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 "1-(2,4-dimethylbenzoyl)-N-(2-furfuryl)pyrrolidine-2-carbox amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H22N2O3/c1-13-7-8-16(14(2)11-13)19(23)21-9-3-6 -17(21)18(22)20-12-15-5-4-10-24-15/h4-5,7-8,10-11,17H,3,6,9,12H2,1-2H3,(H,20,2 2)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DKVINWGDTIQRKN-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 { 26, 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 "326.16304257" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H22N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "326.4" }, { 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(=O)N2CCCC2C(=O)NCC3=CC=CO3)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(=O)N2CCCC2C(=O)NCC3=CC=CO3)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 { 626, 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 "326.16304257" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }