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The dataset generation failed
Error code: DatasetGenerationError
Exception: ValueError
Message: Expected object or value
Traceback: Traceback (most recent call last):
File "/usr/local/lib/python3.12/site-packages/datasets/packaged_modules/json/json.py", line 246, in _generate_tables
pa_table = paj.read_json(
^^^^^^^^^^^^^^
File "pyarrow/_json.pyx", line 342, in pyarrow._json.read_json
File "pyarrow/error.pxi", line 155, in pyarrow.lib.pyarrow_internal_check_status
File "pyarrow/error.pxi", line 92, in pyarrow.lib.check_status
pyarrow.lib.ArrowInvalid: JSON parse error: Column(/top_new_tokens/[]/[]) changed from string to number in row 0
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1779, in _prepare_split_single
for key, table in generator:
^^^^^^^^^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 609, in wrapped
for item in generator(*args, **kwargs):
^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/packaged_modules/json/json.py", line 260, in _generate_tables
batch = json_encode_fields_in_json_lines(original_batch, json_field_paths)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/utils/json.py", line 106, in json_encode_fields_in_json_lines
examples = [ujson_loads(line) for line in original_batch.splitlines()]
^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/utils/json.py", line 20, in ujson_loads
return pd.io.json.ujson_loads(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
ValueError: Expected object or value
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1342, in compute_config_parquet_and_info_response
parquet_operations, partial, estimated_dataset_info = stream_convert_to_parquet(
^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 907, in stream_convert_to_parquet
builder._prepare_split(split_generator=splits_generators[split], file_format="parquet")
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1646, in _prepare_split
for job_id, done, content in self._prepare_split_single(
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1832, in _prepare_split_single
raise DatasetGenerationError("An error occurred while generating the dataset") from e
datasets.exceptions.DatasetGenerationError: An error occurred while generating the datasetNeed help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
id string | source_dataset string | raw_index int64 | text string | smiles string | raw_smiles string | smiles_source string | smiles_tokens list | smiles_ids list | x list | positions list | num_atoms int64 | num_smiles_tokens int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | b3lyp_pubchem | 2 | This molecule is a cyclohexadienecarboxylic acid having the C=C bonds at the 1- and 3-positions, the carboxylic acid at the 1-position and two hydroxy substituents at the 5- and 6-positions. It is a cyclohexadienecarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2,3-dihydrox... | [H][O][C](=[O])[C]1=[C]([H])[C]([H])=[C]([H])[C]([H])([O][H])[C]1([H])[O][H] | OC1C=CC=C(C1O)C(=O)O | graph_record | [
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... | 19 | 38 |
4-0 | b3lyp_pubchem | 3 | This molecule appears as a colorless liquid with a slight ammonia-like odor. Less dense than water and soluble in water. Flash point 165 °F. Corrosive to metals and tissue. Vapors are heavier than air. Produces toxic oxides of nitrogen during combustion. Used in plastics, paints, cutting oils, and specialized cleaning ... | [H][O][C]([H])([C]([H])([H])[H])[C]([H])([H])[N]([H])[H] | CC(CN)O | graph_record | [
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-0.957878338... | 14 | 28 |
4-1 | b3lyp_pubchem | 3 | This molecule is any amino alcohol that is propan-2-ol substituted by an amino group at position 1. It has a role as an Escherichia coli metabolite. It is an amino alcohol and a secondary alcohol. | [H][O][C]([H])([C]([H])([H])[H])[C]([H])([H])[N]([H])[H] | CC(CN)O | graph_record | [
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4-2 | b3lyp_pubchem | 3 | This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). | [H][O][C]([H])([C]([H])([H])[H])[C]([H])([H])[N]([H])[H] | CC(CN)O | graph_record | [
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4-3 | b3lyp_pubchem | 3 | This molecule has been reported in Antennaria plantaginifolia, Homo sapiens, and other organisms with data available. | [H][O][C]([H])([C]([H])([H])[H])[C]([H])([H])[N]([H])[H] | CC(CN)O | graph_record | [
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4-4 | b3lyp_pubchem | 3 | These molecules are safe as cosmetic ingredients in the present practices of use and concentration. The isopropanolamines should not be used in products containing N-nitrosating agents. | [H][O][C]([H])([C]([H])([H])[H])[C]([H])([H])[N]([H])[H] | CC(CN)O | graph_record | [
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5-0 | b3lyp_pubchem | 4 | This molecule is a oxoalkyl phosphate having 3-amino-2-oxopropyl as the oxoalkyl group. It is a conjugate acid of a 3-ammonio-2-oxopropyl phosphate(1-). | [H][O][P](=[O])([O][H])[O][C]([H])([H])[C](=[O])[C]([H])([H])[N]([H])[H] | NCC(=O)COP(=O)(O)O | graph_record | [
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5-1 | b3lyp_pubchem | 4 | This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). | [H][O][P](=[O])([O][H])[O][C]([H])([H])[C](=[O])[C]([H])([H])[N]([H])[H] | NCC(=O)COP(=O)(O)O | graph_record | [
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6-0 | b3lyp_pubchem | 5 | This molecule appears as pale yellow needles, almond odor. | [H][C]1=[C]([H])[C]([N](=[O])=[O])=[C]([H])[C]([N](=[O])=[O])=[C]1[Cl] | [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl | graph_record | [
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6-1 | b3lyp_pubchem | 5 | This molecule is a C-nitro compound that is chlorobenzene carrying a nitro substituent at each of the 2- and 4-positions. It has a role as an epitope, an allergen and a sensitiser. It is a C-nitro compound and a member of monochlorobenzenes. | [H][C]1=[C]([H])[C]([N](=[O])=[O])=[C]([H])[C]([N](=[O])=[O])=[C]1[Cl] | [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl | graph_record | [
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6-2 | b3lyp_pubchem | 5 | This molecule has been used in trials studying the treatment of HIV Infections. | [H][C]1=[C]([H])[C]([N](=[O])=[O])=[C]([H])[C]([N](=[O])=[O])=[C]1[Cl] | [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl | graph_record | [
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6-3 | b3lyp_pubchem | 5 | This molecule is an aromatic hydrocarbon composed of a benzene ring linked to two nitro groups and one chloride with potential use as an indicator for glutathione S-transferase (GST) activity, in the evaluation of T-cell immunocompetence, and as a treatment for warts. The chloride group of dinitrochlorobenzene (DNCB) i... | [H][C]1=[C]([H])[C]([N](=[O])=[O])=[C]([H])[C]([N](=[O])=[O])=[C]1[Cl] | [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl | graph_record | [
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6-4 | b3lyp_pubchem | 5 | This molecule is a small molecule drug with a maximum clinical trial phase of I and has 1 investigational indication. | [H][C]1=[C]([H])[C]([N](=[O])=[O])=[C]([H])[C]([N](=[O])=[O])=[C]1[Cl] | [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl | graph_record | [
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8 | b3lyp_pubchem | 6 | This molecule is a hydroxy fatty acid. | [H][O][C](=[O])[C]([H])([O][H])[C]([O][H])([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H] | CCC(C(C(=O)O)O)(O)C | graph_record | [
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9 | b3lyp_pubchem | 7 | This molecule has been reported in Arabidopsis thaliana and Helianthus annuus with data available. | [H][O][C]1([H])[C]([H])([O][H])[C]([H])([O][H])[C]([H])([O][P](=[O])([O][H])[O][H])[C]([H])([O][H])[C]1([H])[O][H] | OC1C(OP(=O)(O)O)C(O)C(C(C1O)O)O | graph_record | [
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11-0 | b3lyp_pubchem | 8 | This molecule is a manufactured chemical that is not found naturally in the environment. It is a clear liquid and has a pleasant smell and sweet taste. The most common use of 1,2-dichloroethane is in the production of vinyl chloride which is used to make a variety of plastic and vinyl products including polyvinyl chlor... | [H][C]([H])([Cl])[C]([H])([H])[Cl] | ClCCCl | graph_record | [
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11-1 | b3lyp_pubchem | 8 | This molecule appears as a clear colorless liquid with a chloroform-like odor. Flash point 56 °F. Denser than water and insoluble in water. Vapors are heavier than air. Density 10.4 lb / gal. | [H][C]([H])([Cl])[C]([H])([H])[Cl] | ClCCCl | graph_record | [
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11-2 | b3lyp_pubchem | 8 | This molecule is a member of the class of chloroethanes substituted by two chloro groups at positions 1 and 2. It has a role as a non-polar solvent, a hepatotoxic agent and a mutagen. | [H][C]([H])([Cl])[C]([H])([H])[Cl] | ClCCCl | graph_record | [
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11-3 | b3lyp_pubchem | 8 | Exposure to low levels of ethylene dichloride can occur from breathing ambient or workplace air. Inhalation of concentrated ethylene dichloride vapor can induce effects on the human nervous system, liver, and kidneys, as well as respiratory distress, cardiac arrhythmia, nausea, and vomiting. Chronic (long-term) inhalat... | [H][C]([H])([Cl])[C]([H])([H])[Cl] | ClCCCl | graph_record | [
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11-4 | b3lyp_pubchem | 8 | This molecule is a clear, colorless, oily, synthetic, flammable liquid chlorinated hydrocarbon with a pleasant chloroform-like smell that emits toxic fumes of hydrochloric acid when heated to decomposition. Ethylene dichloride is primarily used to produce vinyl chloride. Inhalation exposure to this substance induces re... | [H][C]([H])([Cl])[C]([H])([H])[Cl] | ClCCCl | graph_record | [
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11-5 | b3lyp_pubchem | 8 | This molecule is a solvent used in food processing.The chemical compound 1,2-dichloroethane, commonly known by its old name of ethylene dichloride (EDC), is a chlorinated hydrocarbon, mainly used to produce vinyl chloride monomer (VCM, chloroethene), the major precursor for PVC production. It is a colourless liquid wit... | [H][C]([H])([Cl])[C]([H])([H])[Cl] | ClCCCl | graph_record | [
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11-6 | b3lyp_pubchem | 8 | This molecule can cause cancer according to an independent committee of scientific and health experts. | [H][C]([H])([Cl])[C]([H])([H])[Cl] | ClCCCl | graph_record | [
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12-0 | b3lyp_pubchem | 9 | This molecule is a benzenetetrol. | [H][O][C]1=[C]([H])[C]([O][H])=[C]([O][H])[C]([O][H])=[C]1[H] | Oc1cc(O)c(c(c1)O)O | graph_record | [
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12-1 | b3lyp_pubchem | 9 | This molecule has been reported in Mangifera indica with data available. | [H][O][C]1=[C]([H])[C]([O][H])=[C]([O][H])[C]([O][H])=[C]1[H] | Oc1cc(O)c(c(c1)O)O | graph_record | [
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13-0 | b3lyp_pubchem | 10 | This molecule appears as colorless liquid or white solid with a sharp chlorobenzene odor. Melting point 16.95 °C (62.5 °F). (USCG, 1999) | [H][C]1=[C]([Cl])[C]([H])=[C]([Cl])[C]([Cl])=[C]1[H] | Clc1ccc(c(c1)Cl)Cl | graph_record | [
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13-1 | b3lyp_pubchem | 10 | This molecule is a trichlorobenzene with chloro substituents at positions 1, 2 and 4. | [H][C]1=[C]([Cl])[C]([H])=[C]([Cl])[C]([Cl])=[C]1[H] | Clc1ccc(c(c1)Cl)Cl | graph_record | [
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13-2 | b3lyp_pubchem | 10 | Occupational exposure to 1,2,4-trichlorobenzene may occur from inhalation during its manufacture and use. No information is available on the acute (short-term), chronic (long-term), reproductive, developmental, and carcinogenic effects of 1,2,4-trichlorobenzene in humans. Local irritation of the lungs and dyspnea have ... | [H][C]1=[C]([Cl])[C]([H])=[C]([Cl])[C]([Cl])=[C]1[H] | Clc1ccc(c(c1)Cl)Cl | graph_record | [
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13-3 | b3lyp_pubchem | 10 | This molecule is an organochloride aromatic compound and one of the three isomeric forms of trichlorobenzene. Trichlorobenzene is used as a solvent. (L223) | [H][C]1=[C]([Cl])[C]([H])=[C]([Cl])[C]([Cl])=[C]1[H] | Clc1ccc(c(c1)Cl)Cl | graph_record | [
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14 | b3lyp_pubchem | 11 | This molecule has been reported in Homo sapiens with data available. | [H][O][C](=[O])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]1([H])[C](=[O])[C]([H])([H])[C]([H])([O][H])[C]1([H])[C]([H])=[C]([H])[C](=[O])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[H] | CCCCCC(=O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O | graph_record | [
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15-0 | b3lyp_pubchem | 12 | This molecule has been reported in Arabidopsis thaliana with data available. | [H][O][C]1([H])[C]([H])([H])[C]([H])([H])[C]2([H])[C]3([H])[C]([H])([H])[C]([H])([H])[C]4([H])[C]([H])([H])[C](=[O])[C]([H])([H])[C]([H])([H])[C]4([C]([H])([H])[H])[C]3([H])[C]([H])([H])[C]([H])([H])[C]12[C]([H])([H])[H] | O=C1CCC2(C(C1)CCC1C2CCC2(C1CCC2O)C)C | graph_record | [
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0.340494021350489... | 51 | 118 |
15-1 | b3lyp_pubchem | 12 | This molecule is a potent androgenic metabolite of testosterone. This molecule (DHT) is generated by a 5-alpha reduction of testosterone. Unlike testosterone, DHT cannot be aromatized to estradiol therefore DHT is considered a pure androgenic steroid. -- Pubchem; This molecule (DHT) (INN: androstanolone) is a biologica... | [H][O][C]1([H])[C]([H])([H])[C]([H])([H])[C]2([H])[C]3([H])[C]([H])([H])[C]([H])([H])[C]4([H])[C]([H])([H])[C](=[O])[C]([H])([H])[C]([H])([H])[C]4([C]([H])([H])[H])[C]3([H])[C]([H])([H])[C]([H])([H])[C]12[C]([H])([H])[H] | O=C1CCC2(C(C1)CCC1C2CCC2(C1CCC2O)C)C | graph_record | [
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0.340494021350489... | 51 | 118 |
16 | b3lyp_pubchem | 13 | This molecule is a ketone. | [H][N]1[C](=[O])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[N]([H])[C](=[O])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]([H])([H])[C]1([H])[H] | O=C1CCCCCNC(=O)CCCCCN1 | graph_record | [
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17-0 | b3lyp_pubchem | 14 | This molecule is a dihydrodipicolinic acid. It is a conjugate acid of a 2,3-dihydrodipicolinate(2-). | [H][O][C](=[O])[C]1=[N][C]([H])([C](=[O])[O][H])[C]([H])([H])[C]([H])=[C]1[H] | OC(=O)C1CC=CC(=N1)C(=O)O | graph_record | [
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17-1 | b3lyp_pubchem | 14 | This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). | [H][O][C](=[O])[C]1=[N][C]([H])([C](=[O])[O][H])[C]([H])([H])[C]([H])=[C]1[H] | OC(=O)C1CC=CC(=N1)C(=O)O | graph_record | [
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18 | b3lyp_pubchem | 15 | This molecule has been reported in Homo sapiens with data available. | [H][O][C](=[O])[C](=[O])[C](=[O])[C]([H])([O][H])[C]([H])([O][H])[C]([H])([H])[O][H] | OCC(C(C(=O)C(=O)C(=O)O)O)O | graph_record | [
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19-0 | b3lyp_pubchem | 16 | This molecule is a dihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 3. It occurs naturally in Phyllanthus acidus and in the aquatic fern Salvinia molesta. It has a role as a human xenobiotic metabolite and a plant metabolite. It is functionally related to a benzoic acid. It is... | [H][O][C](=[O])[C]1=[C]([O][H])[C]([O][H])=[C]([H])[C]([H])=[C]1[H] | OC(=O)c1cccc(c1O)O | graph_record | [
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19-1 | b3lyp_pubchem | 16 | This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). | [H][O][C](=[O])[C]1=[C]([O][H])[C]([O][H])=[C]([H])[C]([H])=[C]1[H] | OC(=O)c1cccc(c1O)O | graph_record | [
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19-2 | b3lyp_pubchem | 16 | This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). | [H][O][C](=[O])[C]1=[C]([O][H])[C]([O][H])=[C]([H])[C]([H])=[C]1[H] | OC(=O)c1cccc(c1O)O | graph_record | [
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19-3 | b3lyp_pubchem | 16 | This molecule has been reported in Grosmannia huntii, Streptomyces, and other organisms with data available. | [H][O][C](=[O])[C]1=[C]([O][H])[C]([O][H])=[C]([H])[C]([H])=[C]1[H] | OC(=O)c1cccc(c1O)O | graph_record | [
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20-0 | b3lyp_pubchem | 17 | This molecule is a monocarboxylic acid that is propionic acid carrying a 2,3-dihydroxyphenyl substituent at C-3; a microbial metabolite of quinoline. It has a role as a metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a 3-(2,3-dihydroxyphenyl)propanoate. | [H][O][C](=[O])[C]([H])([H])[C]([H])([H])[C]1=[C]([H])[C]([H])=[C]([H])[C]([O][H])=[C]1[O][H] | OC(=O)CCc1cccc(c1O)O | graph_record | [
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20-1 | b3lyp_pubchem | 17 | This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). | [H][O][C](=[O])[C]([H])([H])[C]([H])([H])[C]1=[C]([H])[C]([H])=[C]([H])[C]([O][H])=[C]1[O][H] | OC(=O)CCc1cccc(c1O)O | graph_record | [
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21-0 | b3lyp_pubchem | 18 | This molecule is a hydroxy fatty acid. | [H][O][C](=[O])[C]([O][H])([C](=[O])[C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H] | CCC(C(=O)O)(C(=O)C)O | graph_record | [
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21-1 | b3lyp_pubchem | 18 | This molecule has been reported in Euglena gracilis with data available. | [H][O][C](=[O])[C]([O][H])([C](=[O])[C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H] | CCC(C(=O)O)(C(=O)C)O | graph_record | [
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22-0 | b3lyp_pubchem | 19 | This molecule is a derivative of butyric acid having methyl, hydroxy and oxo substituents at the 2-, 2- and 3-positions respectively. It has a role as a mouse metabolite. It is a 3-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and a tertiary alpha-hydroxy ketone. It is functionally related to a butyric acid.... | [H][O][C](=[O])[C]([O][H])([C](=[O])[C]([H])([H])[H])[C]([H])([H])[H] | CC(=O)C(C(=O)O)(O)C | graph_record | [
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22-1 | b3lyp_pubchem | 19 | This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). | [H][O][C](=[O])[C]([O][H])([C](=[O])[C]([H])([H])[H])[C]([H])([H])[H] | CC(=O)C(C(=O)O)(O)C | graph_record | [
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22-2 | b3lyp_pubchem | 19 | This molecule is a metabolite found in or produced by Saccharomyces cerevisiae. | [H][O][C](=[O])[C]([O][H])([C](=[O])[C]([H])([H])[H])[C]([H])([H])[H] | CC(=O)C(C(=O)O)(O)C | graph_record | [
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23-0 | b3lyp_pubchem | 20 | This molecule is a metabolite found in or produced by Saccharomyces cerevisiae. | [H][O][C](=[O])[C]([C]([H])=[C]([H])[C]([H])=[O])=[C]([C](=[O])[O][H])[N]([H])[H] | O=CC=CC(=C(C(=O)O)N)C(=O)O | graph_record | [
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23-1 | b3lyp_pubchem | 20 | This molecule is a metabolite found in or produced by Saccharomyces cerevisiae. | [H][O][C](=[O])[C]([C]([H])=[C]([H])[C]([H])=[O])=[C]([C](=[O])[O][H])[N]([H])[H] | O=CC=CC(=C(C(=O)O)N)C(=O)O | graph_record | [
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23-2 | b3lyp_pubchem | 20 | This molecule has been reported in Homo sapiens with data available. | [H][O][C](=[O])[C]([C]([H])=[C]([H])[C]([H])=[O])=[C]([C](=[O])[O][H])[N]([H])[H] | O=CC=CC(=C(C(=O)O)N)C(=O)O | graph_record | [
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28 | b3lyp_pubchem | 21 | This molecule has been reported in Homo sapiens with data available. | [H][O][C](=[O])[C]([H])=[C]([H])[C]([H])=[C]([C](=[O])[O][H])[N]([H])[H] | OC(=O)C=CC=C(C(=O)O)N | graph_record | [
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0.49431251295562784... | 18 | 36 |
29 | b3lyp_pubchem | 22 | This molecule is a non-proteinogenic alpha-amino acid that is serine in which the alcoholic hydroxy group has been formally oxidised to the corresponding formyl group. It is a non-proteinogenic alpha-amino acid and an alanine derivative. It is functionally related to a serine. | [H][O][C](=[O])[C]([H])([C]([H])=[O])[N]([H])[H] | O=CC(C(=O)O)N | graph_record | [
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0.12036936940606... | 12 | 24 |
30 | b3lyp_pubchem | 23 | This molecule has been reported in Homo sapiens with data available. | [H][O][C](=[O])[C](=[C]([H])[C]([H])=[C]([H])[C]([H])=[O])[N]([H])[H] | O=CC=CC=C(C(=O)O)N | graph_record | [
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31 | b3lyp_pubchem | 24 | This molecule has been reported in Arabidopsis thaliana with data available. | [H][O][C]([H])([H])[C]([O][H])([C]([H])([H])[H])[C]([H])([O][H])[C]([H])([H])[O][P](=[O])([O][H])[O][H] | OCC(C(COP(=O)(O)O)O)(O)C | graph_record | [
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33-0 | b3lyp_pubchem | 25 | This molecule appears as a clear colorless liquid with a pungent odor. Flash point about 190 °F. Corrosive to skin and mucous membranes. It is very toxic by inhalation. | [H][C](=[O])[C]([H])([H])[Cl] | ClCC=O | graph_record | [
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33-1 | b3lyp_pubchem | 25 | This molecule is acetaldehyde substituted at C-2 by chlorine. It is functionally related to an acetaldehyde. | [H][C](=[O])[C]([H])([H])[Cl] | ClCC=O | graph_record | [
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33-2 | b3lyp_pubchem | 25 | This molecule is a versatile precursor to many heterocyclic compounds. It condenses with thiourea derivatives to give aminothiazoles. This reaction was once important as a precursor to sulfathiazole, one of the first sulfa drugs. Chloroacetaldehyde is the organic compound with the formula ClCH2CHO. Like some related co... | [H][C](=[O])[C]([H])([H])[Cl] | ClCC=O | graph_record | [
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34-0 | b3lyp_pubchem | 26 | This molecule is a colorless liquid with an ether-like odor. It is soluble in water and is also a combustible liquid. Its vapors are heavier than air and it is very toxic by inhalation and skin absorption. Prolonged exposure to low concentrations or short term exposure to high concentrations may result in adverse healt... | [H][O][C]([H])([H])[C]([H])([H])[Cl] | OCCCl | graph_record | [
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34-1 | b3lyp_pubchem | 26 | This molecule is a chloroethanol carrying a chloro substituent at position 2. It has a role as a xenobiotic metabolite. | [H][O][C]([H])([H])[C]([H])([H])[Cl] | OCCCl | graph_record | [
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34-2 | b3lyp_pubchem | 26 | This molecule is an organochlorine compound and hazardous substance. Ethylene chlorohydrin is used as a solvent and in the manufacture of a variety of industrial agents. | [H][O][C]([H])([H])[C]([H])([H])[Cl] | OCCCl | graph_record | [
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35 | b3lyp_pubchem | 27 | This molecule is an organochlorine compound and a 5-oxo-2-furylacetic acid. It is a conjugate acid of a (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate. | [H][O][C](=[O])[C]([H])([H])[C]1([Cl])[O][C](=[O])[C]([H])=[C]1[H] | OC(=O)CC1(Cl)C=CC(=O)O1 | graph_record | [
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36 | b3lyp_pubchem | 28 | This molecule is a 2-hydroxydicarboxylic acid and a dicarboxylic fatty acid. It is functionally related to a succinic acid. It is a conjugate acid of a 3-isopropylmalate(2-). | [H][O][C](=[O])[C]([H])([O][H])[C]([H])([C](=[O])[O][H])[C]([H])([C]([H])([H])[H])[C]([H])([H])[H] | CC(C(C(C(=O)O)O)C(=O)O)C | graph_record | [
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38-0 | b3lyp_pubchem | 29 | These molecules is an oxo monocarboxylic acid that is 2-oxobutanoic acid in which both of the hydrogens at position 3 are substituted by methyl groups and one of the hydrogens at position 4 is substituted by a hydroxy group. It is an oxo monocarboxylic acid and a hydroxy monocarboxylic acid. It is functionally related ... | [H][O][C](=[O])[C](=[O])[C]([C]([H])([H])[H])([C]([H])([H])[H])[C]([H])([H])[O][H] | OCC(C(=O)C(=O)O)(C)C | graph_record | [
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38-1 | b3lyp_pubchem | 29 | This molecule is a metabolite found in or produced by Saccharomyces cerevisiae. | [H][O][C](=[O])[C](=[O])[C]([C]([H])([H])[H])([C]([H])([H])[H])[C]([H])([H])[O][H] | OCC(C(=O)C(=O)O)(C)C | graph_record | [
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39-0 | b3lyp_pubchem | 30 | This molecule is a tetrahydrofurandione. It is functionally related to a pantoic acid. | [H][C]([H])([H])[C]1([C]([H])([H])[H])[C](=[O])[C](=[O])[O][C]1([H])[H] | O=C1C(=O)OCC1(C)C | graph_record | [
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39-1 | b3lyp_pubchem | 30 | This molecule is a metabolite found in or produced by Saccharomyces cerevisiae. | [H][C]([H])([H])[C]1([C]([H])([H])[H])[C](=[O])[C](=[O])[O][C]1([H])[H] | O=C1C(=O)OCC1(C)C | graph_record | [
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40-0 | b3lyp_pubchem | 31 | This molecule has been reported in Pteris inaequalis with data available. | [H][O][C]([H])([H])[C]1([H])[O][C]([H])([O][H])[C]([H])([H])[C]([H])([O][H])[C]1([H])[O][H] | OCC1OC(O)CC(C1O)O | graph_record | [
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40-1 | b3lyp_pubchem | 31 | This molecule is a small molecule drug with a maximum clinical trial phase of III (across all indications) and has 2 investigational indications. | [H][O][C]([H])([H])[C]1([H])[O][C]([H])([O][H])[C]([H])([H])[C]([H])([O][H])[C]1([H])[O][H] | OCC1OC(O)CC(C1O)O | graph_record | [
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43-0 | b3lyp_pubchem | 32 | This molecule is a 2-hydroxydicarboxylic acid that is glutaric acid in which one hydrogen alpha- to a carboxylic acid group is substituted by a hydroxy group. It has a role as a metabolite and a mouse metabolite. It is a 2-hydroxydicarboxylic acid and a dicarboxylic fatty acid. It is functionally related to a glutaric ... | [H][O][C](=[O])[C]([H])([H])[C]([H])([H])[C]([H])([O][H])[C](=[O])[O][H] | OC(=O)CCC(C(=O)O)O | graph_record | [
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43-1 | b3lyp_pubchem | 32 | This molecule is the base form of alpha-hydroxyglutaric acid, which is an intermediate in the synthesis of alpha-ketoglutaric acid. Alpha-hydroxyglutarate accumulates in the blood of patients with 2-hydroxyglutaric aciduria; an organic acid metabolism disorder, which is caused by the genetic mutation of one of the enzy... | [H][O][C](=[O])[C]([H])([H])[C]([H])([H])[C]([H])([O][H])[C](=[O])[O][H] | OC(=O)CCC(C(=O)O)O | graph_record | [
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43-2 | b3lyp_pubchem | 32 | This molecule is a metabolite found in or produced by Saccharomyces cerevisiae. | [H][O][C](=[O])[C]([H])([H])[C]([H])([H])[C]([H])([O][H])[C](=[O])[O][H] | OC(=O)CCC(C(=O)O)O | graph_record | [
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43-3 | b3lyp_pubchem | 32 | This molecule has been reported in Drosophila melanogaster, Arabidopsis thaliana, and Saccharomyces cerevisiae with data available. | [H][O][C](=[O])[C]([H])([H])[C]([H])([H])[C]([H])([O][H])[C](=[O])[O][H] | OC(=O)CCC(C(=O)O)O | graph_record | [
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43-4 | b3lyp_pubchem | 32 | This molecule is an alpha hydroxy acid. In humans the compound is formed by a hydroxyacid-oxoacid transhydrogenase whereas in bacteria is formed by a 2-hydroxyglutarate synthase. D-2-Hydroxyglutarate is also formed via the normal activity of hydroxyacid-oxoacid transhydrogenase during conversion of 4-hydroxybutyrate to... | [H][O][C](=[O])[C]([H])([H])[C]([H])([H])[C]([H])([O][H])[C](=[O])[O][H] | OC(=O)CCC(C(=O)O)O | graph_record | [
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45-0 | b3lyp_pubchem | 33 | This molecule is a dicarboxylic acid that is malonic acid substituted by a hydroxy group at position 2. It has a role as a plant metabolite. It is a dicarboxylic fatty acid and a 2-hydroxydicarboxylic acid. It is functionally related to a malonic acid. It is a conjugate acid of a hydroxymalonate(1-). | [H][O][C](=[O])[C]([H])([O][H])[C](=[O])[O][H] | OC(C(=O)O)C(=O)O | graph_record | [
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45-1 | b3lyp_pubchem | 33 | This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). | [H][O][C](=[O])[C]([H])([O][H])[C](=[O])[O][H] | OC(C(=O)O)C(=O)O | graph_record | [
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45-2 | b3lyp_pubchem | 33 | This molecule has been reported in Pogostemon cablin and Apis cerana with data available. | [H][O][C](=[O])[C]([H])([O][H])[C](=[O])[O][H] | OC(C(=O)O)C(=O)O | graph_record | [
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47-0 | b3lyp_pubchem | 34 | This molecule is a 2-oxo monocarboxylic acid that is valeric acid carrying oxo- and methyl substituents at C-2 and C-3, respectively. An alpha-keto acid analogue and metabolite of isoleucine in man, animals and bacteria. Used as a clinical marker for maple syrup urine disease (MSUD). It has a role as a human metabolite... | [H][O][C](=[O])[C](=[O])[C]([H])([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H] | CC(C(=O)C(=O)O)CC | graph_record | [
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47-1 | b3lyp_pubchem | 34 | This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). | [H][O][C](=[O])[C](=[O])[C]([H])([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H] | CC(C(=O)C(=O)O)CC | graph_record | [
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47-2 | b3lyp_pubchem | 34 | This molecule has been reported in Drosophila melanogaster, Arabidopsis thaliana, and other organisms with data available. | [H][O][C](=[O])[C](=[O])[C]([H])([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H] | CC(C(=O)C(=O)O)CC | graph_record | [
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47-3 | b3lyp_pubchem | 34 | This molecule is a metabolite of isoleucine in man, animals and bacteria. It is the alpha-keto acid analogue of isoleucine. This molecule is produced from isoleucine by cytosolic branched chain aminotransferase 1 (EC:2.6.1.42), whereupon it is further degraded by branched chain keto acid dehydrogenase E1 to 2-Methyl-1-... | [H][O][C](=[O])[C](=[O])[C]([H])([C]([H])([H])[H])[C]([H])([H])[C]([H])([H])[H] | CC(C(=O)C(=O)O)CC | graph_record | [
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48-0 | b3lyp_pubchem | 35 | This molecule is a 2-oxo monocarboxylic acid. It is functionally related to a glutaramic acid. It is a conjugate acid of a 2-oxoglutaramate. | [H][O][C](=[O])[C](=[O])[C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[H] | NC(=O)CCC(=O)C(=O)O | graph_record | [
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48-1 | b3lyp_pubchem | 35 | This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). | [H][O][C](=[O])[C](=[O])[C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[H] | NC(=O)CCC(=O)C(=O)O | graph_record | [
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48-2 | b3lyp_pubchem | 35 | This molecule has been reported in Homo sapiens, Bos taurus, and other organisms with data available. | [H][O][C](=[O])[C](=[O])[C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[H] | NC(=O)CCC(=O)C(=O)O | graph_record | [
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49-0 | b3lyp_pubchem | 36 | This molecule is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid and a branched-chain keto acid. It is functionally related to a butyric acid. It is a conjugate acid of a 3-methy... | [H][O][C](=[O])[C](=[O])[C]([H])([C]([H])([H])[H])[C]([H])([H])[H] | CC(C(=O)C(=O)O)C | graph_record | [
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49-1 | b3lyp_pubchem | 36 | This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). | [H][O][C](=[O])[C](=[O])[C]([H])([C]([H])([H])[H])[C]([H])([H])[H] | CC(C(=O)C(=O)O)C | graph_record | [
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49-2 | b3lyp_pubchem | 36 | This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). | [H][O][C](=[O])[C](=[O])[C]([H])([C]([H])([H])[H])[C]([H])([H])[H] | CC(C(=O)C(=O)O)C | graph_record | [
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... | 16 | 34 |
49-3 | b3lyp_pubchem | 36 | This molecule is a metabolite found in or produced by Saccharomyces cerevisiae. | [H][O][C](=[O])[C](=[O])[C]([H])([C]([H])([H])[H])[C]([H])([H])[H] | CC(C(=O)C(=O)O)C | graph_record | [
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... | 16 | 34 |
49-4 | b3lyp_pubchem | 36 | This molecule has been reported in Drosophila melanogaster, Aloe africana, and other organisms with data available. | [H][O][C](=[O])[C](=[O])[C]([H])([C]([H])([H])[H])[C]([H])([H])[H] | CC(C(=O)C(=O)O)C | graph_record | [
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... | 16 | 34 |
49-5 | b3lyp_pubchem | 36 | This molecule is a branched chain organic acid which is a precursor to leucine and valine synthesis. It is also a degradation product from valine. The enzyme dihydroxy-acid dehydratase catalyzes the fourth step in the biosynthesis of isoleucine and valine, through the dehydration of 2, 3-dihydroxy-isovaleic acid into a... | [H][O][C](=[O])[C](=[O])[C]([H])([C]([H])([H])[H])[C]([H])([H])[H] | CC(C(=O)C(=O)O)C | graph_record | [
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... | 16 | 34 |
50-0 | b3lyp_pubchem | 37 | This molecule is a hexose. | [H][O][C](=[O])[C](=[O])[C]([H])([O][H])[C]([H])([O][H])[C]([H])([O][H])[C]([H])([H])[O][H] | OCC(C(C(C(=O)C(=O)O)O)O)O | graph_record | [
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... | 23 | 45 |
50-1 | b3lyp_pubchem | 37 | This molecule has been reported in Burkholderia cepacia with data available. | [H][O][C](=[O])[C](=[O])[C]([H])([O][H])[C]([H])([O][H])[C]([H])([O][H])[C]([H])([H])[O][H] | OCC(C(C(C(=O)C(=O)O)O)O)O | graph_record | [
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... | 23 | 45 |
51-0 | b3lyp_pubchem | 38 | This molecule is an oxo dicarboxylic acid that consists of glutaric acid bearing an oxo substituent at position 2. It is an intermediate metabolite in Krebs cycle. It has a role as a fundamental metabolite. It is functionally related to a glutaric acid. It is a conjugate acid of a 2-oxoglutarate(1-). | [H][O][C](=[O])[C](=[O])[C]([H])([H])[C]([H])([H])[C](=[O])[O][H] | OC(=O)CCC(=O)C(=O)O | graph_record | [
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... | 16 | 33 |
51-1 | b3lyp_pubchem | 38 | This molecule is not approved for any indication in the world but is an investigational drug in the United States. In the United States a phase I clinical trial is investigating whether oxogluric acid precursors found in nutritional supplements can benefit patients with the metabolic disorder propionic acidemia. Oxoglu... | [H][O][C](=[O])[C](=[O])[C]([H])([H])[C]([H])([H])[C](=[O])[O][H] | OC(=O)CCC(=O)C(=O)O | graph_record | [
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... | 16 | 33 |
51-2 | b3lyp_pubchem | 38 | This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). | [H][O][C](=[O])[C](=[O])[C]([H])([H])[C]([H])([H])[C](=[O])[O][H] | OC(=O)CCC(=O)C(=O)O | graph_record | [
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... | 16 | 33 |
51-3 | b3lyp_pubchem | 38 | This molecule has been reported in Humulus lupulus, Drosophila melanogaster, and other organisms with data available. | [H][O][C](=[O])[C](=[O])[C]([H])([H])[C]([H])([H])[C](=[O])[O][H] | OC(=O)CCC(=O)C(=O)O | graph_record | [
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... | 16 | 33 |
52 | b3lyp_pubchem | 39 | This molecule has been reported in Homo sapiens with data available. | [H][O][C]([H])([C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[C](=[O])[N]([H])[C]([H])([H])[C]([H])([H])[S][C](=[O])[C]([H])([C]([H])([H])[H])[C]([H])([O][H])[C]([H])([H])[H])[C]([C]([H])([H])[H])([C]([H])([H])[H])[C]([H])([H])[O][P](=[O])([O][H])[O][P](=[O])([O][H])[O][C]([H])([H])[C]1([H])[O][C]([H])([N]2[C]([H])=[N][C]... | O=C(NCCSC(=O)C(C(O)C)C)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O | graph_record | [
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... | 99 | 211 |
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