record_id string | spectrum_type string | x_values list | y_values list | x_unit string | y_unit string | n_points int64 | synthetic bool | experimental bool | simulation_method string | generator_name string | generator_version string | source_name string | source_url string | source_record_id string | license string | molecule_name string | smiles string | canonical_smiles string | inchi string | inchikey string | molecular_formula string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
multimodal:cnmr:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:0 | 13C NMR | [230.0,229.97499749974997,229.94999499949995,229.92499249924992,229.8999899989999,229.87498749874987(...TRUNCATED) | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) | ppm | null | 10,000 | true | false | "Simulated spectra generated by the dataset authors' pipeline (see repository rxn4chemistry/multimod(...TRUNCATED) | rxn4chemistry/multimodal-spectroscopic-dataset | Zenodo v11611178 (2024) | Multimodal Spectroscopic Dataset (NeurIPS 2024) | https://zenodo.org/records/11611178 | zenodo:11611178:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:c_nmr_spectra:row0 | CDLA-Sharing-1.0 | null | O=S(O)c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2 | null | null | null | C19H9F5O4S |
multimodal:cnmr:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:1 | 13C NMR | [230.0,229.97499749974997,229.94999499949995,229.92499249924992,229.8999899989999,229.87498749874987(...TRUNCATED) | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) | ppm | null | 10,000 | true | false | "Simulated spectra generated by the dataset authors' pipeline (see repository rxn4chemistry/multimod(...TRUNCATED) | rxn4chemistry/multimodal-spectroscopic-dataset | Zenodo v11611178 (2024) | Multimodal Spectroscopic Dataset (NeurIPS 2024) | https://zenodo.org/records/11611178 | zenodo:11611178:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:c_nmr_spectra:row1 | CDLA-Sharing-1.0 | null | CN(C)Cc1cccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccccc2)c1 | null | null | null | C25H24N4O |
multimodal:cnmr:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:2 | 13C NMR | [230.0,229.97499749974997,229.94999499949995,229.92499249924992,229.8999899989999,229.87498749874987(...TRUNCATED) | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) | ppm | null | 10,000 | true | false | "Simulated spectra generated by the dataset authors' pipeline (see repository rxn4chemistry/multimod(...TRUNCATED) | rxn4chemistry/multimodal-spectroscopic-dataset | Zenodo v11611178 (2024) | Multimodal Spectroscopic Dataset (NeurIPS 2024) | https://zenodo.org/records/11611178 | zenodo:11611178:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:c_nmr_spectra:row2 | CDLA-Sharing-1.0 | null | O=C(N[C@@H](CO)c1nc2cc(Cl)ccc2[nH]1)c1ccc(C(=O)N2CC=CC2)c(Br)c1 | null | null | null | C21H18BrClN4O3 |
multimodal:cnmr:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:3 | 13C NMR | [230.0,229.97499749974997,229.94999499949995,229.92499249924992,229.8999899989999,229.87498749874987(...TRUNCATED) | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) | ppm | null | 10,000 | true | false | "Simulated spectra generated by the dataset authors' pipeline (see repository rxn4chemistry/multimod(...TRUNCATED) | rxn4chemistry/multimodal-spectroscopic-dataset | Zenodo v11611178 (2024) | Multimodal Spectroscopic Dataset (NeurIPS 2024) | https://zenodo.org/records/11611178 | zenodo:11611178:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:c_nmr_spectra:row3 | CDLA-Sharing-1.0 | null | O=C(Cn1cc(I)cn1)N1CCCc2c1cnn2-c1ccc(F)cc1 | null | null | null | C17H15FIN5O |
multimodal:cnmr:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:4 | 13C NMR | [230.0,229.97499749974997,229.94999499949995,229.92499249924992,229.8999899989999,229.87498749874987(...TRUNCATED) | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) | ppm | null | 10,000 | true | false | "Simulated spectra generated by the dataset authors' pipeline (see repository rxn4chemistry/multimod(...TRUNCATED) | rxn4chemistry/multimodal-spectroscopic-dataset | Zenodo v11611178 (2024) | Multimodal Spectroscopic Dataset (NeurIPS 2024) | https://zenodo.org/records/11611178 | zenodo:11611178:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:c_nmr_spectra:row4 | CDLA-Sharing-1.0 | null | Cc1ccc(-c2ccnc(Cl)c2)n1CC(=O)OCc1ccccc1 | null | null | null | C19H17ClN2O2 |
multimodal:cnmr:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:5 | 13C NMR | [230.0,229.97499749974997,229.94999499949995,229.92499249924992,229.8999899989999,229.87498749874987(...TRUNCATED) | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) | ppm | null | 10,000 | true | false | "Simulated spectra generated by the dataset authors' pipeline (see repository rxn4chemistry/multimod(...TRUNCATED) | rxn4chemistry/multimodal-spectroscopic-dataset | Zenodo v11611178 (2024) | Multimodal Spectroscopic Dataset (NeurIPS 2024) | https://zenodo.org/records/11611178 | zenodo:11611178:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:c_nmr_spectra:row5 | CDLA-Sharing-1.0 | null | CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(CC(=O)OC)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | null | null | null | C26H31Cl2NO4 |
multimodal:cnmr:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:6 | 13C NMR | [230.0,229.97499749974997,229.94999499949995,229.92499249924992,229.8999899989999,229.87498749874987(...TRUNCATED) | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) | ppm | null | 10,000 | true | false | "Simulated spectra generated by the dataset authors' pipeline (see repository rxn4chemistry/multimod(...TRUNCATED) | rxn4chemistry/multimodal-spectroscopic-dataset | Zenodo v11611178 (2024) | Multimodal Spectroscopic Dataset (NeurIPS 2024) | https://zenodo.org/records/11611178 | zenodo:11611178:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:c_nmr_spectra:row6 | CDLA-Sharing-1.0 | null | CC[C@@H]1COCCN1CC#CCCl | null | null | null | C10H16ClNO |
multimodal:cnmr:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:7 | 13C NMR | [230.0,229.97499749974997,229.94999499949995,229.92499249924992,229.8999899989999,229.87498749874987(...TRUNCATED) | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) | ppm | null | 10,000 | true | false | "Simulated spectra generated by the dataset authors' pipeline (see repository rxn4chemistry/multimod(...TRUNCATED) | rxn4chemistry/multimodal-spectroscopic-dataset | Zenodo v11611178 (2024) | Multimodal Spectroscopic Dataset (NeurIPS 2024) | https://zenodo.org/records/11611178 | zenodo:11611178:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:c_nmr_spectra:row7 | CDLA-Sharing-1.0 | null | CC(=NNC(=O)c1ccc(Br)cc1)N(C)C | null | null | null | C11H14BrN3O |
multimodal:cnmr:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:8 | 13C NMR | [230.0,229.97499749974997,229.94999499949995,229.92499249924992,229.8999899989999,229.87498749874987(...TRUNCATED) | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) | ppm | null | 10,000 | true | false | "Simulated spectra generated by the dataset authors' pipeline (see repository rxn4chemistry/multimod(...TRUNCATED) | rxn4chemistry/multimodal-spectroscopic-dataset | Zenodo v11611178 (2024) | Multimodal Spectroscopic Dataset (NeurIPS 2024) | https://zenodo.org/records/11611178 | zenodo:11611178:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:c_nmr_spectra:row8 | CDLA-Sharing-1.0 | null | Cn1c(N)c(NC(=O)CC#N)c(=O)n(C)c1=O | null | null | null | C9H11N5O3 |
multimodal:cnmr:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:9 | 13C NMR | [230.0,229.97499749974997,229.94999499949995,229.92499249924992,229.8999899989999,229.87498749874987(...TRUNCATED) | [0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0(...TRUNCATED) | ppm | null | 10,000 | true | false | "Simulated spectra generated by the dataset authors' pipeline (see repository rxn4chemistry/multimod(...TRUNCATED) | rxn4chemistry/multimodal-spectroscopic-dataset | Zenodo v11611178 (2024) | Multimodal Spectroscopic Dataset (NeurIPS 2024) | https://zenodo.org/records/11611178 | zenodo:11611178:multimodal_spectroscopic_dataset/aligned_chunk_0.parquet:c_nmr_spectra:row9 | CDLA-Sharing-1.0 | null | O=C(O)c1ccc(N2CCCC2=O)s1 | null | null | null | C9H9NO3S |
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