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The dataset generation failed because of a cast error
Error code: DatasetGenerationCastError
Exception: DatasetGenerationCastError
Message: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 8 new columns ({'conductivity_mask', 'anion_ratio', 'salts', 'anion_ratio_mask', 'solvents', 'temperature', 'conductivity', 'salt_molar_ratio'}) and 35 missing columns ({'nD_liquid_mask', 'nD_liquid_T', 'lumo', 'pka_b', 'bp', 'lumo_mask', 'vapP_T', 'name', 'pka_b_mask', 'ST_T', 'dc_mask', 'homo_mask', 'dc_T', 'density_T', 'Tm_mask', 'ST', 'dc', 'nD', 'pka_a_mask', 'vis_mask', 'vis', 'homo', 'ST_mask', 'density', 'smiles', 'nD_liquid', 'Tm', 'pka_a', 'bp_mask', 'vapP_mask', 'nD_T', 'nD_mask', 'vis_T', 'density_mask', 'vapP'}).
This happened while the json dataset builder was generating data using
hf://datasets/PKUAIBDA/Dataset_Bamboomixer_extension/LiAsF6_conductivity.json (at revision 0cdc828a3547a9b7c9a7d1a277305b3a86f97a16), ['hf://datasets/PKUAIBDA/Dataset_Bamboomixer_extension@0cdc828a3547a9b7c9a7d1a277305b3a86f97a16/LUMO_HOMO_data.json', 'hf://datasets/PKUAIBDA/Dataset_Bamboomixer_extension@0cdc828a3547a9b7c9a7d1a277305b3a86f97a16/LiAsF6_conductivity.json', 'hf://datasets/PKUAIBDA/Dataset_Bamboomixer_extension@0cdc828a3547a9b7c9a7d1a277305b3a86f97a16/synthetic_4properties.json', 'hf://datasets/PKUAIBDA/Dataset_Bamboomixer_extension@0cdc828a3547a9b7c9a7d1a277305b3a86f97a16/synthetic_LiAsF6.json'], ['hf://datasets/PKUAIBDA/Dataset_Bamboomixer_extension@0cdc828a3547a9b7c9a7d1a277305b3a86f97a16/LUMO_HOMO_data.json', 'hf://datasets/PKUAIBDA/Dataset_Bamboomixer_extension@0cdc828a3547a9b7c9a7d1a277305b3a86f97a16/LiAsF6_conductivity.json', 'hf://datasets/PKUAIBDA/Dataset_Bamboomixer_extension@0cdc828a3547a9b7c9a7d1a277305b3a86f97a16/synthetic_4properties.json', 'hf://datasets/PKUAIBDA/Dataset_Bamboomixer_extension@0cdc828a3547a9b7c9a7d1a277305b3a86f97a16/synthetic_LiAsF6.json']
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)
Traceback: Traceback (most recent call last):
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1837, in _prepare_split_single
writer.write_table(table)
~~~~~~~~~~~~~~~~~~^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/arrow_writer.py", line 765, in write_table
self._write_table(pa_table, writer_batch_size=writer_batch_size)
~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/arrow_writer.py", line 773, in _write_table
pa_table = table_cast(pa_table, self._schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2369, in table_cast
return cast_table_to_schema(table, schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2297, in cast_table_to_schema
raise CastError(
...<3 lines>...
)
datasets.table.CastError: Couldn't cast
solvents: list<item: struct<name: string, smiles: string, molar_ratio: double, coord_num: int64>>
child 0, item: struct<name: string, smiles: string, molar_ratio: double, coord_num: int64>
child 0, name: string
child 1, smiles: string
child 2, molar_ratio: double
child 3, coord_num: int64
salts: list<item: struct<name: string, smiles: string, molar_ratio: double, coord_num: int64>>
child 0, item: struct<name: string, smiles: string, molar_ratio: double, coord_num: int64>
child 0, name: string
child 1, smiles: string
child 2, molar_ratio: double
child 3, coord_num: int64
salt_molar_ratio: double
anion_ratio: int64
temperature: double
conductivity: double
conductivity_mask: bool
anion_ratio_mask: bool
to
{'name': Value('string'), 'smiles': Value('string'), 'Tm': Value('float64'), 'Tm_mask': Value('bool'), 'bp': Value('float64'), 'bp_mask': Value('bool'), 'pka_a': Value('float64'), 'pka_a_mask': Value('bool'), 'pka_b': Value('float64'), 'pka_b_mask': Value('bool'), 'nD': Value('float64'), 'nD_T': Value('float64'), 'nD_mask': Value('bool'), 'nD_liquid': Value('float64'), 'nD_liquid_T': Value('float64'), 'nD_liquid_mask': Value('bool'), 'ST': Value('float64'), 'ST_T': Value('float64'), 'ST_mask': Value('bool'), 'density': Value('float64'), 'density_T': Value('float64'), 'density_mask': Value('bool'), 'vis': Value('float64'), 'vis_T': Value('float64'), 'vis_mask': Value('bool'), 'vapP': Value('float64'), 'vapP_T': Value('float64'), 'vapP_mask': Value('bool'), 'dc': Value('float64'), 'dc_T': Value('float64'), 'dc_mask': Value('bool'), 'lumo': Value('float64'), 'lumo_mask': Value('bool'), 'homo': Value('float64'), 'homo_mask': Value('bool')}
because column names don't match
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1369, in compute_config_parquet_and_info_response
parquet_operations, partial, estimated_dataset_info = stream_convert_to_parquet(
~~~~~~~~~~~~~~~~~~~~~~~~~^
builder, max_dataset_size_bytes=max_dataset_size_bytes
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
)
^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 948, in stream_convert_to_parquet
builder._prepare_split(split_generator=splits_generators[split], file_format="parquet")
~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1683, in _prepare_split
for job_id, done, content in self._prepare_split_single(
~~~~~~~~~~~~~~~~~~~~~~~~~~^
gen_kwargs=gen_kwargs, job_id=job_id, **_prepare_split_args
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
):
^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1839, in _prepare_split_single
raise DatasetGenerationCastError.from_cast_error(
...<4 lines>...
)
datasets.exceptions.DatasetGenerationCastError: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 8 new columns ({'conductivity_mask', 'anion_ratio', 'salts', 'anion_ratio_mask', 'solvents', 'temperature', 'conductivity', 'salt_molar_ratio'}) and 35 missing columns ({'nD_liquid_mask', 'nD_liquid_T', 'lumo', 'pka_b', 'bp', 'lumo_mask', 'vapP_T', 'name', 'pka_b_mask', 'ST_T', 'dc_mask', 'homo_mask', 'dc_T', 'density_T', 'Tm_mask', 'ST', 'dc', 'nD', 'pka_a_mask', 'vis_mask', 'vis', 'homo', 'ST_mask', 'density', 'smiles', 'nD_liquid', 'Tm', 'pka_a', 'bp_mask', 'vapP_mask', 'nD_T', 'nD_mask', 'vis_T', 'density_mask', 'vapP'}).
This happened while the json dataset builder was generating data using
hf://datasets/PKUAIBDA/Dataset_Bamboomixer_extension/LiAsF6_conductivity.json (at revision 0cdc828a3547a9b7c9a7d1a277305b3a86f97a16), ['hf://datasets/PKUAIBDA/Dataset_Bamboomixer_extension@0cdc828a3547a9b7c9a7d1a277305b3a86f97a16/LUMO_HOMO_data.json', 'hf://datasets/PKUAIBDA/Dataset_Bamboomixer_extension@0cdc828a3547a9b7c9a7d1a277305b3a86f97a16/LiAsF6_conductivity.json', 'hf://datasets/PKUAIBDA/Dataset_Bamboomixer_extension@0cdc828a3547a9b7c9a7d1a277305b3a86f97a16/synthetic_4properties.json', 'hf://datasets/PKUAIBDA/Dataset_Bamboomixer_extension@0cdc828a3547a9b7c9a7d1a277305b3a86f97a16/synthetic_LiAsF6.json'], ['hf://datasets/PKUAIBDA/Dataset_Bamboomixer_extension@0cdc828a3547a9b7c9a7d1a277305b3a86f97a16/LUMO_HOMO_data.json', 'hf://datasets/PKUAIBDA/Dataset_Bamboomixer_extension@0cdc828a3547a9b7c9a7d1a277305b3a86f97a16/LiAsF6_conductivity.json', 'hf://datasets/PKUAIBDA/Dataset_Bamboomixer_extension@0cdc828a3547a9b7c9a7d1a277305b3a86f97a16/synthetic_4properties.json', 'hf://datasets/PKUAIBDA/Dataset_Bamboomixer_extension@0cdc828a3547a9b7c9a7d1a277305b3a86f97a16/synthetic_LiAsF6.json']
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
name string | smiles string | Tm float64 | Tm_mask bool | bp float64 | bp_mask bool | pka_a float64 | pka_a_mask bool | pka_b float64 | pka_b_mask bool | nD float64 | nD_T float64 | nD_mask bool | nD_liquid float64 | nD_liquid_T float64 | nD_liquid_mask bool | ST float64 | ST_T float64 | ST_mask bool | density float64 | density_T float64 | density_mask bool | vis float64 | vis_T float64 | vis_mask bool | vapP float64 | vapP_T float64 | vapP_mask bool | dc float64 | dc_T float64 | dc_mask bool | lumo float64 | lumo_mask bool | homo float64 | homo_mask bool |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mol_100003 | CCN1CCOCC1 | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00444 | true | -0.26574 | true |
mol_100669 | CCNC(C)=O | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00267 | true | -0.31381 | true |
mol_100824 | CCNCCO | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00475 | true | -0.29572 | true |
mol_101351 | CCOC(=O)C(=O)C(=O)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.05885 | true | -0.34104 | true |
mol_101567 | CCOC(=O)C(=O)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.02036 | true | -0.3497 | true |
mol_101811 | CCOC(=O)C(C)(C)C | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00215 | true | -0.34113 | true |
mol_101949 | CCOC(=O)C(C)=O | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.03181 | true | -0.33023 | true |
mol_101951 | CCOC(=O)C(C)C | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00164 | true | -0.34595 | true |
mol_101956 | CCOC(=O)C(C)C(C)=O | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.00037 | true | -0.32561 | true |
mol_102117 | CCOC(=O)C(CC)C(=O)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.0006 | true | -0.35441 | true |
mol_102118 | CCOC(=O)C(CC)C(C)=O | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00145 | true | -0.32507 | true |
mol_102287 | CCOC(=O)C(Cl)(Cl)Cl | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.01264 | true | -0.37514 | true |
mol_103717 | CCOC(=O)C1CCCCC1 | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00102 | true | -0.33755 | true |
mol_103915 | CCOC(=O)C1OC1(C)c1ccccc1 | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.0003 | true | -0.30144 | true |
mol_103952 | CCOC(=O)C=[N+]=[N-] | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.01928 | true | -0.29557 | true |
mol_103954 | CCOC(=O)CC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00399 | true | -0.34704 | true |
mol_103954 | CCOC(=O)CC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00399 | true | -0.34704 | true |
mol_103955 | CCOC(=O)CC#N | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.0004 | true | -0.36791 | true |
mol_103961 | CCOC(=O)CC(=O)C(C)C | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00084 | true | -0.32285 | true |
mol_103963 | CCOC(=O)CC(=O)C(F)(F)F | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.02176 | true | -0.363 | true |
mol_104009 | CCOC(=O)CC(=O)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00212 | true | -0.34886 | true |
mol_104092 | CCOC(=O)CC(C)=O | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.00091 | true | -0.32954 | true |
mol_104093 | CCOC(=O)CC(C)C | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.0024 | true | -0.34393 | true |
mol_104135 | CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.00235 | true | -0.34606 | true |
mol_104148 | CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.00494 | true | -0.30653 | true |
mol_104232 | CCOC(=O)CCC(=O)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00083 | true | -0.34212 | true |
mol_104259 | CCOC(=O)CCC(C)=O | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.00012 | true | -0.31924 | true |
mol_104304 | CCOC(=O)CCCC(=O)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00069 | true | -0.34714 | true |
mol_104320 | CCOC(=O)CCCCC(=O)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00086 | true | -0.3395 | true |
mol_104346 | CCOC(=O)CCCCCCCC(=O)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00013 | true | -0.34488 | true |
mol_104348 | CCOC(=O)CCCCCCCCC(=O)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00024 | true | -0.34342 | true |
mol_104733 | CCOC(=O)CCl | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00182 | true | -0.35217 | true |
mol_104753 | CCOC(=O)CF | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00144 | true | -0.36508 | true |
mol_105359 | CCOC(=O)CS | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00091 | true | -0.30522 | true |
mol_105711 | CCOC(=O)Cc1ccccc1 | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.00022 | true | -0.30233 | true |
mol_105866 | CCOC(=O)Cl | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00416 | true | -0.38178 | true |
mol_106759 | CCOC(=O)OC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00273 | true | -0.37236 | true |
mol_106781 | CCOC(=O)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00156 | true | -0.36915 | true |
mol_106781 | CCOC(=O)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00156 | true | -0.36915 | true |
mol_10760 | C[C@@H]1CC(=O)C(C)(C)C1 | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00375 | true | -0.30335 | true |
mol_10932 | CC(C)[C@@H]1CC[C@@H](C)CC1=O | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00315 | true | -0.30114 | true |
mol_109320 | CCOC(=O)c1ccc(OC)cc1 | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.0115 | true | -0.28741 | true |
mol_109564 | CCOC(=O)c1cccc(C(=O)OCC)c1 | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.03272 | true | -0.32554 | true |
mol_109681 | CCOC(=O)c1ccccc1C(=O)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.02561 | true | -0.32177 | true |
mol_109692 | CCOC(=O)c1ccccc1N | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.01538 | true | -0.26406 | true |
mol_109716 | CCOC(=O)c1ccccc1O | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.02413 | true | -0.29 | true |
mol_109745 | CCOC(=O)c1cccnc1 | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.02843 | true | -0.32817 | true |
mol_11064 | CC1CCC[C@@H](O)C1 | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00135 | true | -0.32207 | true |
mol_11066 | C[C@@H]1CCC[C@H](O)C1 | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00241 | true | -0.31995 | true |
mol_111797 | CCOC(C)(C)C | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00331 | true | -0.31651 | true |
mol_111804 | CCOC(C)(OCC)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00186 | true | -0.33186 | true |
mol_111808 | CCOC(C)=O | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00311 | true | -0.35259 | true |
mol_111808 | CCOC(C)=O | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00311 | true | -0.35259 | true |
mol_111825 | CCOC(C)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00411 | true | -0.32607 | true |
mol_111871 | CCOC(CN)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00304 | true | -0.30545 | true |
mol_111945 | CCOC(N)=O | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.0022 | true | -0.34198 | true |
mol_111983 | CCOC(OCC)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00382 | true | -0.33464 | true |
mol_112113 | CCOC1CCC=CO1 | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00347 | true | -0.28246 | true |
mol_112218 | CCOCCC(=O)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00158 | true | -0.32252 | true |
mol_112255 | CCOCCCl | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00501 | true | -0.32962 | true |
mol_112302 | CCOCCO | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00374 | true | -0.32521 | true |
mol_112328 | CCOCCOC(C)=O | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00202 | true | -0.32129 | true |
mol_112329 | CCOCCOCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00472 | true | -0.31816 | true |
mol_112329 | CCOCCOCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00472 | true | -0.31816 | true |
mol_112333 | CCOCCOCCOC(C)=O | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00153 | true | -0.32184 | true |
mol_112334 | CCOCCOCCOCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00381 | true | -0.31938 | true |
mol_112513 | CCOCOCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00465 | true | -0.32781 | true |
mol_112513 | CCOCOCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00465 | true | -0.32781 | true |
mol_113055 | CCOOCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.0055 | true | -0.33131 | true |
mol_113061 | CCOP(=O)(C#N)N(C)C | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.00079 | true | -0.31757 | true |
mol_113315 | CCOP(=O)(OCC)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00038 | true | -0.36482 | true |
mol_113397 | CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1 | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.06166 | true | -0.31029 | true |
mol_113435 | CCOP(OCC)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00298 | true | -0.30444 | true |
mol_113452 | CCOS(=O)(=O)OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00093 | true | -0.38109 | true |
mol_113461 | CCO[N+](=O)[O-] | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.02394 | true | -0.39478 | true |
mol_1138 | C=CCOC(=O)/C=C\C(=O)OCC=C | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.02589 | true | -0.33114 | true |
mol_114439 | CCOc1ccc(N)cc1 | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00257 | true | -0.24465 | true |
mol_11486 | C[C@@H]1O[C@@H]1C | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00576 | true | -0.33485 | true |
mol_11487 | C[C@@H]1O[C@H]1C | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00629 | true | -0.34118 | true |
mol_114897 | CCOc1cccc2ccccc12 | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.01382 | true | -0.25738 | true |
mol_114959 | CCOc1ccccc1N | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00241 | true | -0.25178 | true |
mol_114984 | CCOc1ccccc1OCC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00159 | true | -0.26171 | true |
mol_114999 | CCOc1ccccc1[N+](=O)[O-] | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.04819 | true | -0.29445 | true |
mol_115486 | CCS(=O)(=O)Cl | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.03574 | true | -0.39122 | true |
mol_11568 | C/C=C(/C)C(=O)O | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.00978 | true | -0.31369 | true |
mol_11569 | C/C=C(\C)C(=O)O | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.00449 | true | -0.3121 | true |
mol_115804 | CCSCCO | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00343 | true | -0.27107 | true |
mol_116050 | CC[N+](=O)[O-] | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.02458 | true | -0.3833 | true |
mol_11678 | C/C=C/C(=O)O | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.00998 | true | -0.33093 | true |
mol_11679 | C/C=C\C(=O)O | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.01313 | true | -0.32993 | true |
mol_11680 | C/C=C/C(=O)OC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.00562 | true | -0.32715 | true |
mol_11733 | C/C=C/C=C/C(=O)OC | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.02865 | true | -0.28797 | true |
mol_11738 | C/C=C/C=C/C=O | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.03741 | true | -0.28944 | true |
mol_117420 | CCc1ccc([N+](=O)[O-])cc1 | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.05832 | true | -0.31893 | true |
mol_11745 | C/C=C/C=O | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.01676 | true | -0.32804 | true |
mol_117904 | CCc1ccccc1[N+](=O)[O-] | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | -0.05338 | true | -0.31629 | true |
mol_11875 | C/C=C/c1ccc(OC)c(OC)c1 | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00059 | true | -0.24946 | true |
mol_120832 | CN(C)C(=O)Cl | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00192 | true | -0.32044 | true |
mol_120844 | CN(C)C(=O)N(C)C | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00124 | true | -0.28426 | true |
mol_121897 | CN(C)CCCO | 405.65 | false | 479 | false | 6.57 | false | 6.5 | false | 1.47 | 295.8 | false | 1.46 | 297.1 | false | 25.89 | 326.5 | false | 1.087 | 297.2 | false | 0.865 | 311.8 | false | 12.3 | 349.1 | false | 1.068 | 298.5 | false | 0.00296 | true | -0.26871 | true |
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This repository contains the datasets of the paper "Reusability report: exploring the utility and extensibility of an integrated modeling framework for liquid electrolyte design".
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