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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 1 new columns ({'toxicity_SR-ATAD5'}) and 1 missing columns ({'toxicity_NR-AR'}).
This happened while the csv dataset builder was generating data using
hf://datasets/kjappelbaum/chemnlp-inverse/data_clean_2.csv (at revision efca9f75c3eaaf2f4eb5339eb12f2a72aaa036a2)
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 "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 2011, in _prepare_split_single
writer.write_table(table)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/arrow_writer.py", line 585, in write_table
pa_table = table_cast(pa_table, self._schema)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2302, in table_cast
return cast_table_to_schema(table, schema)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2256, in cast_table_to_schema
raise CastError(
datasets.table.CastError: Couldn't cast
compound_name: string
SMILES: string
aqeuous_solubility: double
split_x: string
compound_id: string
toxicity_SR-ATAD5: int64
split_y: string
carboxyl_count: int64
carbonyl_count: int64
ether_count: int64
alkanol_count: int64
thiol_count: int64
halogen_count: int64
amine_count: int64
amide_count: int64
ketone_count: int64
num_valence_electrons: int64
molecular_formula: string
monoisotopic_molecular_mass: double
carbon_mass: double
hydrogen_mass: double
nitrogen_mass: double
oxygen_mass: double
num_carbon_atoms: int64
num_hydrogen_atoms: int64
num_nitrogen_atoms: int64
num_oxygen_atoms: int64
carbon_mass_ratio: double
hydrogen_mass_ratio: double
nitrogen_mass_ratio: double
oxygen_mass_ratio: double
num_hydrogen_bond_acceptors: int64
num_hydrogen_bond_donors: int64
num_lipinski_violations: int64
num_chiral_centers: int64
split: string
-- schema metadata --
pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 4893
to
{'compound_name': Value(dtype='string', id=None), 'SMILES': Value(dtype='string', id=None), 'aqeuous_solubility': Value(dtype='float64', id=None), 'split_x': Value(dtype='string', id=None), 'compound_id': Value(dtype='string', id=None), 'toxicity_NR-AR': Value(dtype='int64', id=None), 'split_y': Value(dtype='string', id=None), 'carboxyl_count': Value(dtype='int64', id=None), 'carbonyl_count': Value(dtype='int64', id=None), 'ether_count': Value(dtype='int64', id=None), 'alkanol_count': Value(dtype='int64', id=None), 'thiol_count': Value(dtype='int64', id=None), 'halogen_count': Value(dtype='int64', id=None), 'amine_count': Value(dtype='int64', id=None), 'amide_count': Value(dtype='int64', id=None), 'ketone_count': Value(dtype='int64', id=None), 'num_valence_electrons': Value(dtype='int64', id=None), 'molecular_formula': Value(dtype='string', id=None), 'monoisotopic_molecular_mass': Value(dtype='float64', id=None), 'carbon_mass': Value(dtype='float64', id=None), 'hydrogen_mass': Value(dtype='float64', id=None), 'nitrogen_mass': Value(dtype='float64', id=None), 'oxygen_mass': Value(dtype='float64', id=None), 'num_carbon_atoms': Value(dtype='int64', id=None), 'num_hydrogen_atoms': Value(dtype='int64', id=None), 'num_nitrogen_atoms': Value(dtype='int64', id=None), 'num_oxygen_atoms': Value(dtype='int64', id=None), 'carbon_mass_ratio': Value(dtype='float64', id=None), 'hydrogen_mass_ratio': Value(dtype='float64', id=None), 'nitrogen_mass_ratio': Value(dtype='float64', id=None), 'oxygen_mass_ratio': Value(dtype='float64', id=None), 'num_hydrogen_bond_acceptors': Value(dtype='int64', id=None), 'num_hydrogen_bond_donors': Value(dtype='int64', id=None), 'num_lipinski_violations': Value(dtype='int64', id=None), 'num_chiral_centers': Value(dtype='int64', id=None), 'split': Value(dtype='string', id=None)}
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 1323, in compute_config_parquet_and_info_response
parquet_operations = convert_to_parquet(builder)
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 938, in convert_to_parquet
builder.download_and_prepare(
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1027, in download_and_prepare
self._download_and_prepare(
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1122, in _download_and_prepare
self._prepare_split(split_generator, **prepare_split_kwargs)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1882, in _prepare_split
for job_id, done, content in self._prepare_split_single(
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 2013, in _prepare_split_single
raise DatasetGenerationCastError.from_cast_error(
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 1 new columns ({'toxicity_SR-ATAD5'}) and 1 missing columns ({'toxicity_NR-AR'}).
This happened while the csv dataset builder was generating data using
hf://datasets/kjappelbaum/chemnlp-inverse/data_clean_2.csv (at revision efca9f75c3eaaf2f4eb5339eb12f2a72aaa036a2)
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.
compound_name
string | SMILES
string | aqeuous_solubility
float64 | split_x
string | compound_id
string | toxicity_NR-AR
int64 | split_y
string | carboxyl_count
int64 | carbonyl_count
int64 | ether_count
int64 | alkanol_count
int64 | thiol_count
int64 | halogen_count
int64 | amine_count
int64 | amide_count
int64 | ketone_count
int64 | num_valence_electrons
int64 | molecular_formula
string | monoisotopic_molecular_mass
float64 | carbon_mass
float64 | hydrogen_mass
float64 | nitrogen_mass
float64 | oxygen_mass
float64 | num_carbon_atoms
int64 | num_hydrogen_atoms
int64 | num_nitrogen_atoms
int64 | num_oxygen_atoms
int64 | carbon_mass_ratio
float64 | hydrogen_mass_ratio
float64 | nitrogen_mass_ratio
float64 | oxygen_mass_ratio
float64 | num_hydrogen_bond_acceptors
int64 | num_hydrogen_bond_donors
int64 | num_lipinski_violations
int64 | num_chiral_centers
int64 | split
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4-({4-[bis(oxiran-2-ylmethyl)amino]phenyl}methyl)-N,N-bis(oxiran-2-ylmethyl)aniline
|
c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1
| -4.662065
|
train
|
TOX22248
| 0
|
train
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 164
|
C25H30N2O4
| 422.220557
| 300.275
| 30.24
| 28.014
| 63.996
| 25
| 30
| 2
| 4
| 0.710668
| 0.07157
| 0.066301
| 0.151461
| 6
| 0
| 0
| 4
|
train
|
vinyltoluene
|
C=Cc1cccc(C)c1
| -3.12315
|
train
|
TOX1436
| 0
|
train
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 46
|
C9H10
| 118.07825
| 108.099
| 10.08
| 0
| 0
| 9
| 10
| 0
| 0
| 0.914706
| 0.085294
| 0
| 0
| 0
| 0
| 0
| 0
|
train
|
3-(3-ethylcyclopentyl)propanoic acid
|
CCC1CCC(CCC(=O)O)C1
| -3.286116
|
train
|
TOX7394
| 0
|
train
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 70
|
C10H18O2
| 170.13068
| 120.11
| 18.144
| 0
| 31.998
| 10
| 18
| 0
| 2
| 0.705484
| 0.106571
| 0
| 0.187945
| 2
| 1
| 0
| 2
|
train
|
2-methyl-1-phenylpropan-2-yl acetate
|
CC(=O)OC(C)(C)Cc1ccccc1
| -2.39465
|
train
|
TOX21877
| 0
|
train
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 76
|
C12H16O2
| 192.11503
| 144.132
| 16.128
| 0
| 31.998
| 12
| 16
| 0
| 2
| 0.74968
| 0.083887
| 0
| 0.166433
| 2
| 0
| 0
| 0
|
train
|
2-(4-tert-butylphenoxymethyl)oxirane
|
CC(C)(C)c1ccc(OCC2CO2)cc1
| -3.430239
|
train
|
TOX4702
| 0
|
train
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 82
|
C13H18O2
| 206.13068
| 156.143
| 18.144
| 0
| 31.998
| 13
| 18
| 0
| 2
| 0.756929
| 0.087956
| 0
| 0.155115
| 2
| 0
| 0
| 1
|
train
|
(2E)-3,7-dimethylocta-2,6-dien-1-ol
|
CC(C)=CCC/C(C)=C\CO
| -2.320601
|
train
|
TOX6728
| 0
|
train
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 64
|
C10H18O
| 154.135765
| 120.11
| 18.144
| 0
| 15.999
| 10
| 18
| 0
| 1
| 0.778656
| 0.117625
| 0
| 0.103719
| 1
| 1
| 0
| 0
|
train
|
2-(4-chloro-2-methylphenoxy)propanoic acid
|
Cc1cc(Cl)ccc1OC(C)C(=O)O
| -2.466031
|
train
|
TOX4194
| 0
|
train
| 1
| 1
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 76
|
C10H11ClO3
| 214.039672
| 120.11
| 11.088
| 0
| 47.997
| 10
| 11
| 0
| 3
| 0.559567
| 0.051657
| 0
| 0.223608
| 3
| 1
| 0
| 1
|
train
|
1-chloro-3-(trifluoromethyl)benzene
|
FC(F)(F)c1cccc(Cl)c1
| -3.411514
|
train
|
TOX4773
| 0
|
test
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 60
|
C7H4ClF3
| 179.995362
| 84.077
| 4.032
| 0
| 0
| 7
| 4
| 0
| 0
| 0.465656
| 0.022331
| 0
| 0
| 0
| 0
| 0
| 0
|
train
|
1-methyl-4-(propan-2-ylidene)cyclohex-1-ene
|
CC1=CCC(=C(C)C)CC1
| -4.287343
|
train
|
TOX7222
| 0
|
train
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 56
|
C10H16
| 136.125201
| 120.11
| 16.128
| 0
| 0
| 10
| 16
| 0
| 0
| 0.881619
| 0.118381
| 0
| 0
| 0
| 0
| 0
| 0
|
train
|
3-[2-(ethylamino)-1-hydroxyethyl]phenol
|
CCNCC(O)c1cccc(O)c1
| -3.454103
|
train
|
TOX25322
| 0
|
train
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 72
|
C10H15NO2
| 181.110279
| 120.11
| 15.12
| 14.007
| 31.998
| 10
| 15
| 1
| 2
| 0.662731
| 0.083428
| 0.077286
| 0.176555
| 3
| 3
| 0
| 1
|
train
|
2,4-dichloro-1-(chloromethyl)benzene
|
ClCc1ccc(Cl)cc1Cl
| -3.512942
|
train
|
TOX25005
| 0
|
train
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 54
|
C7H5Cl3
| 193.945683
| 84.077
| 5.04
| 0
| 0
| 7
| 5
| 0
| 0
| 0.430114
| 0.025783
| 0
| 0
| 0
| 0
| 0
| 0
|
train
|
(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
|
C=C1CCC2CC1C2(C)C
| -4.292313
|
train
|
TOX7049
| 0
|
train
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 56
|
C10H16
| 136.125201
| 120.11
| 16.128
| 0
| 0
| 10
| 16
| 0
| 0
| 0.881619
| 0.118381
| 0
| 0
| 0
| 0
| 0
| 2
|
train
|
hydroxylamine
|
NO
| -0.763034
|
train
|
TOX5425
| 0
|
train
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 14
|
H3NO
| 33.021464
| 0
| 3.024
| 14.007
| 15.999
| 0
| 3
| 1
| 1
| 0
| 0.091553
| 0.424069
| 0.484378
| 2
| 2
| 0
| 0
|
train
|
1-tert-butyl-4-methylbenzene
|
Cc1ccc(C(C)(C)C)cc1
| -4.472022
|
train
|
TOX4704
| 0
|
train
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 60
|
C11H16
| 148.125201
| 132.121
| 16.128
| 0
| 0
| 11
| 16
| 0
| 0
| 0.89121
| 0.10879
| 0
| 0
| 0
| 0
| 0
| 0
|
train
|
2-[({4-[(oxiran-2-ylmethoxy)methyl]cyclohexyl}methoxy)methyl]oxirane
|
C1CC(COCC2CO2)CCC1COCC1CO1
| -1.835797
|
train
|
TOX24805
| 0
|
valid
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 104
|
C14H24O4
| 256.167459
| 168.154
| 24.192
| 0
| 63.996
| 14
| 24
| 0
| 4
| 0.655975
| 0.094374
| 0
| 0.249651
| 4
| 0
| 0
| 2
|
train
|
3-[(3-sulfanylpropanoyl)oxy]-2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})propyl 3-sulfanylpropanoate
|
O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
| -5.123169
|
train
|
TOX24728
| 0
|
test
| 0
| 4
| 4
| 0
| 4
| 0
| 0
| 0
| 0
| 168
|
C17H28O8S4
| 488.066702
| 204.187
| 28.224
| 0
| 127.992
| 17
| 28
| 0
| 8
| 0.417841
| 0.057757
| 0
| 0.261919
| 12
| 4
| 2
| 0
|
train
|
4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol
|
Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O
| -4.952869
|
train
|
TOX27949
| 0
|
train
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 112
|
C19H24O2
| 284.17763
| 228.209
| 24.192
| 0
| 31.998
| 19
| 24
| 0
| 2
| 0.802425
| 0.085064
| 0
| 0.112511
| 2
| 2
| 0
| 0
|
train
|
Prednisolone
|
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO
| -3.178447
|
train
|
TOX1184
| 1
|
train
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 2
| 142
|
C21H28O5
| 360.193674
| 252.231
| 28.224
| 0
| 79.995
| 21
| 28
| 0
| 5
| 0.699767
| 0.078302
| 0
| 0.221931
| 5
| 3
| 0
| 7
|
train
|
2-phenoxyethyl 2-methylprop-2-enoate
|
C=C(C)C(=O)OCCOc1ccccc1
| -2.952647
|
train
|
TOX24773
| 0
|
train
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 80
|
C12H14O3
| 206.094294
| 144.132
| 14.112
| 0
| 47.997
| 12
| 14
| 0
| 3
| 0.698852
| 0.068425
| 0
| 0.232723
| 3
| 0
| 0
| 0
|
train
|
5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-2H-1,3-benzodioxole
|
CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
| -4.151089
|
train
|
TOX1166
| 0
|
test
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 136
|
C19H30O5
| 338.209324
| 228.209
| 30.24
| 0
| 79.995
| 19
| 30
| 0
| 5
| 0.674289
| 0.08935
| 0
| 0.236361
| 5
| 0
| 0
| 0
|
train
|
(2-phenoxyethoxy)benzene
|
c1ccc(OCCOc2ccccc2)cc1
| -3.988527
|
train
|
TOX6706
| 0
|
train
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 82
|
C14H14O2
| 214.09938
| 168.154
| 14.112
| 0
| 31.998
| 14
| 14
| 0
| 2
| 0.784798
| 0.065863
| 0
| 0.149339
| 2
| 0
| 0
| 0
|
train
|
2-propylpentanoic acid
|
CCCC(CCC)C(=O)O
| -1.857977
|
train
|
TOX3733
| 0
|
train
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 60
|
C8H16O2
| 144.11503
| 96.088
| 16.128
| 0
| 31.998
| 8
| 16
| 0
| 2
| 0.666288
| 0.111834
| 0
| 0.221879
| 2
| 1
| 0
| 0
|
train
|
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
|
CC1=CC[C@H]2C[C@@H]1C2(C)C
| -4.77257
|
train
|
TOX9290
| 0
|
train
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 56
|
C10H16
| 136.125201
| 120.11
| 16.128
| 0
| 0
| 10
| 16
| 0
| 0
| 0.881619
| 0.118381
| 0
| 0
| 0
| 0
| 0
| 2
|
train
|
trimethyl[(trimethylsilyl)oxy]silane
|
C[Si](C)(C)O[Si](C)(C)C
| -4.909505
|
train
|
TOX6769
| 0
|
test
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 56
|
C6H18OSi2
| 162.089618
| 72.066
| 18.144
| 0
| 15.999
| 6
| 18
| 0
| 1
| 0.443808
| 0.111737
| 0
| 0.098528
| 1
| 0
| 0
| 0
|
train
|
2H-chromen-2-one
|
O=c1ccc2ccccc2o1
| -1.88603
|
train
|
TOX348
| 0
|
train
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 54
|
C9H6O2
| 146.036779
| 108.099
| 6.048
| 0
| 31.998
| 9
| 6
| 0
| 2
| 0.73967
| 0.041384
| 0
| 0.218947
| 2
| 0
| 0
| 0
|
train
|
1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
|
C=C(C)C1CC=C(C)CC1
| -3.846497
|
train
|
TOX9612
| 1
|
test
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 56
|
C10H16
| 136.125201
| 120.11
| 16.128
| 0
| 0
| 10
| 16
| 0
| 0
| 0.881619
| 0.118381
| 0
| 0
| 0
| 0
| 0
| 1
|
train
|
diphenyl carbonate
|
O=C(Oc1ccccc1)Oc1ccccc1
| -4.216917
|
train
|
TOX540
| 0
|
train
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 80
|
C13H10O3
| 214.062994
| 156.143
| 10.08
| 0
| 47.997
| 13
| 10
| 0
| 3
| 0.728891
| 0.047054
| 0
| 0.224055
| 3
| 0
| 0
| 0
|
train
|
1,2-dibutyl benzene-1,2-dicarboxylate
|
CCCCOC(=O)c1ccccc1C(=O)OCCCC
| -4.387683
|
train
|
TOX1781
| 0
|
test
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 110
|
C16H22O4
| 278.151809
| 192.176
| 22.176
| 0
| 63.996
| 16
| 22
| 0
| 4
| 0.690416
| 0.07967
| 0
| 0.229914
| 4
| 0
| 0
| 0
|
train
|
dihydro-3-(tetrapropenyl)furan-2,5-dione
|
C/C(=C\C(C)CC(C)CC(C)C)C1CC(=O)OC1=O
| -4.425503
|
train
|
TOX7905
| 0
|
test
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 108
|
C16H26O3
| 266.188195
| 192.176
| 26.208
| 0
| 47.997
| 16
| 26
| 0
| 3
| 0.721433
| 0.098385
| 0
| 0.180182
| 3
| 0
| 0
| 3
|
train
|
1,1':4',1''-terphenyl
|
c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
| -6.183336
|
train
|
TOX7888
| 0
|
train
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 86
|
C18H14
| 230.10955
| 216.198
| 14.112
| 0
| 0
| 18
| 14
| 0
| 0
| 0.938726
| 0.061274
| 0
| 0
| 0
| 0
| 1
| 0
|
train
|
1-(4-hydroxyphenyl)ethan-1-one
|
CC(=O)c1ccc(O)cc1
| -1.138382
|
train
|
TOX9133
| 0
|
train
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 52
|
C8H8O2
| 136.052429
| 96.088
| 8.064
| 0
| 31.998
| 8
| 8
| 0
| 2
| 0.705751
| 0.059229
| 0
| 0.23502
| 2
| 1
| 0
| 0
|
train
|
2-amino-4-nitrophenol
|
Nc1cc([N+](=O)[O-])ccc1O
| -2.205602
|
train
|
TOX62
| 0
|
valid
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 58
|
C6H6N2O3
| 154.037842
| 72.066
| 6.048
| 28.014
| 47.997
| 6
| 6
| 2
| 3
| 0.467582
| 0.039241
| 0.181762
| 0.311416
| 4
| 2
| 0
| 0
|
train
|
2-ethyl-3-hydroxy-4H-pyran-4-one
|
CCc1occc(=O)c1O
| -1.175958
|
train
|
TOX21516
| 0
|
valid
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 54
|
C7H8O3
| 140.047344
| 84.077
| 8.064
| 0
| 47.997
| 7
| 8
| 0
| 3
| 0.599959
| 0.057543
| 0
| 0.342498
| 3
| 1
| 0
| 0
|
train
|
methyl 2-phenylacetate
|
COC(=O)Cc1ccccc1
| -2.211402
|
train
|
TOX24352
| 0
|
train
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 58
|
C9H10O2
| 150.06808
| 108.099
| 10.08
| 0
| 31.998
| 9
| 10
| 0
| 2
| 0.719811
| 0.067121
| 0
| 0.213069
| 2
| 0
| 0
| 0
|
train
|
1-chloro-2-methyl-3-nitrobenzene
|
Cc1c(Cl)cccc1[N+](=O)[O-]
| -3.270686
|
train
|
TOX21263
| 0
|
train
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 58
|
C7H6ClNO2
| 171.008706
| 84.077
| 6.048
| 14.007
| 31.998
| 7
| 6
| 1
| 2
| 0.490008
| 0.035248
| 0.081634
| 0.186487
| 2
| 0
| 0
| 0
|
train
|
(octahydro-4,7-methano-1H-indenediyl)bis(methylene) diacrylate
|
C=CC(=O)OCC1CC2CC1C1CCC(COC(=O)C=C)C21
| -4.493086
|
train
|
TOX24940
| 0
|
train
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 120
|
C18H24O4
| 304.167459
| 216.198
| 24.192
| 0
| 63.996
| 18
| 24
| 0
| 4
| 0.710276
| 0.079478
| 0
| 0.210246
| 4
| 0
| 0
| 6
|
train
|
2-ethylhexyl prop-2-enoate
|
C=CC(=O)OCC(CC)CCCC
| -4.283205
|
train
|
TOX5297
| 0
|
test
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 76
|
C11H20O2
| 184.14633
| 132.121
| 20.16
| 0
| 31.998
| 11
| 20
| 0
| 2
| 0.716962
| 0.109399
| 0
| 0.173639
| 2
| 0
| 0
| 1
|
train
|
3-(trimethoxysilyl)propyl 2-methylprop-2-enoate
|
C=C(C)C(=O)OCCC[Si](OC)(OC)OC
| -3.477981
|
train
|
TOX9237
| 0
|
valid
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 94
|
C10H20O5Si
| 248.108
| 120.11
| 20.16
| 0
| 79.995
| 10
| 20
| 0
| 5
| 0.48363
| 0.081175
| 0
| 0.322105
| 5
| 0
| 0
| 0
|
train
|
1-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione
|
O=C1C=CC(=O)N1c1ccccc1
| -2.327318
|
train
|
TOX21274
| 0
|
train
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 64
|
C10H7NO2
| 173.047678
| 120.11
| 7.056
| 14.007
| 31.998
| 10
| 7
| 1
| 2
| 0.693592
| 0.040746
| 0.080885
| 0.184777
| 2
| 0
| 0
| 0
|
train
|
Dodecan-1-ol, ethoxylated
|
CCCCCCCCCCCCOCCO
| -1.459377
|
train
|
TOX5218
| 0
|
train
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 98
|
C14H30O2
| 230.22458
| 168.154
| 30.24
| 0
| 31.998
| 14
| 30
| 0
| 2
| 0.72986
| 0.131255
| 0
| 0.138885
| 2
| 1
| 0
| 0
|
train
|
1,3-diethyl-1,3-diphenylurea
|
CCN(C(=O)N(CC)c1ccccc1)c1ccccc1
| -3.525628
|
train
|
TOX5040
| 0
|
valid
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 104
|
C17H20N2O
| 268.157563
| 204.187
| 20.16
| 28.014
| 15.999
| 17
| 20
| 2
| 1
| 0.76087
| 0.075123
| 0.10439
| 0.059618
| 1
| 0
| 0
| 0
|
train
|
butyl 2-aminobenzoate
|
CCCCOC(=O)c1ccccc1N
| -3.383021
|
train
|
TOX4683
| 0
|
train
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 76
|
C11H15NO2
| 193.110279
| 132.121
| 15.12
| 14.007
| 31.998
| 11
| 15
| 1
| 2
| 0.683693
| 0.078242
| 0.072483
| 0.165582
| 3
| 1
| 0
| 0
|
train
|
benzyl 2-hydroxybenzoate
|
O=C(OCc1ccccc1)c1ccccc1O
| -4.413922
|
train
|
TOX4598
| 0
|
valid
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 86
|
C14H12O3
| 228.078644
| 168.154
| 12.096
| 0
| 47.997
| 14
| 12
| 0
| 3
| 0.736719
| 0.052995
| 0
| 0.210285
| 3
| 1
| 0
| 0
|
train
|
tetrabutylstannane
|
CCCC[Sn](CCCC)(CCCC)CCCC
| -4.596066
|
train
|
TOX2153
| 0
|
train
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 104
|
C16H36Sn
| 348.183896
| 192.176
| 36.288
| 0
| 0
| 16
| 36
| 0
| 0
| 0.553542
| 0.104524
| 0
| 0
| 0
| 0
| 1
| 0
|
train
|
cadmium
|
[Cd+2]
| -4.111293
|
train
|
TOX226
| 0
|
valid
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
Cd+2
| 113.902261
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
train
|
ethanol
|
CCO
| 1.233668
|
train
|
TOX584
| 0
|
test
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 20
|
C2H6O
| 46.041865
| 24.022
| 6.048
| 0
| 15.999
| 2
| 6
| 0
| 1
| 0.521435
| 0.131281
| 0
| 0.347283
| 1
| 1
| 0
| 0
|
train
|
1,4-dimethoxybenzene
|
COc1ccc(OC)cc1
| -2.245532
|
train
|
TOX2014
| 0
|
train
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 54
|
C8H10O2
| 138.06808
| 96.088
| 10.08
| 0
| 31.998
| 8
| 10
| 0
| 2
| 0.695453
| 0.072956
| 0
| 0.231591
| 2
| 0
| 0
| 0
|
train
|
2,3,5-trimethylphenol
|
Cc1cc(C)c(C)c(O)c1
| -2.252203
|
train
|
TOX27184
| 0
|
train
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 54
|
C9H12O
| 136.088815
| 108.099
| 12.096
| 0
| 15.999
| 9
| 12
| 0
| 1
| 0.793713
| 0.088814
| 0
| 0.117472
| 1
| 1
| 0
| 0
|
train
|
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one
|
CC(C)(O)C(=O)c1ccc(OCCO)cc1
| -1.46993
|
train
|
TOX24777
| 0
|
train
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 88
|
C12H16O4
| 224.104859
| 144.132
| 16.128
| 0
| 63.996
| 12
| 16
| 0
| 4
| 0.642712
| 0.071918
| 0
| 0.28537
| 4
| 2
| 0
| 0
|
train
|
1,4-dioxacyclohexadecane-5,16-dione
|
O=C1CCCCCCCCCCC(=O)OCCO1
| -3.533759
|
train
|
TOX24568
| 0
|
test
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 104
|
C14H24O4
| 256.167459
| 168.154
| 24.192
| 0
| 63.996
| 14
| 24
| 0
| 4
| 0.655975
| 0.094374
| 0
| 0.249651
| 4
| 0
| 0
| 0
|
train
|
2,6-dimethylheptan-2-ol
|
CC(C)CCCC(C)(C)O
| -2.286984
|
train
|
TOX21424
| 0
|
train
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 62
|
C9H20O
| 144.151415
| 108.099
| 20.16
| 0
| 15.999
| 9
| 20
| 0
| 1
| 0.749345
| 0.13975
| 0
| 0.110905
| 1
| 1
| 0
| 0
|
train
|
benzyl propanoate
|
CCC(=O)OCc1ccccc1
| -2.34498
|
train
|
TOX24791
| 0
|
train
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 64
|
C10H12O2
| 164.08373
| 120.11
| 12.096
| 0
| 31.998
| 10
| 12
| 0
| 2
| 0.731468
| 0.073664
| 0
| 0.194867
| 2
| 0
| 0
| 0
|
train
|
2-chloro-6-(trichloromethyl)pyridine
|
Clc1cccc(C(Cl)(Cl)Cl)n1
| -3.506108
|
train
|
TOX4216
| 0
|
train
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 60
|
C6H3Cl4N
| 228.90196
| 72.066
| 3.024
| 14.007
| 0
| 6
| 3
| 1
| 0
| 0.312097
| 0.013096
| 0.06066
| 0
| 1
| 0
| 0
| 0
|
train
|
3-hydroxynaphthalene-2-carboxylic acid
|
O=C(O)c1cc2ccccc2cc1O
| -3.417246
|
train
|
TOX6560
| 0
|
train
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 70
|
C11H8O3
| 188.047344
| 132.121
| 8.064
| 0
| 47.997
| 11
| 8
| 0
| 3
| 0.702092
| 0.042852
| 0
| 0.255056
| 3
| 2
| 0
| 0
|
train
|
tributyl[(tributylstannyl)oxy]stannane
|
CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC
| -3.922852
|
train
|
TOX166
| 0
|
train
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 164
|
C24H54OSn2
| 598.221856
| 288.264
| 54.432
| 0
| 15.999
| 24
| 54
| 0
| 1
| 0.48357
| 0.091311
| 0
| 0.026839
| 1
| 0
| 2
| 0
|
train
|
Hydrocarbons, C5-rich
|
CCCCC
| -3.006984
|
train
|
TOX5846
| 0
|
train
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32
|
C5H12
| 72.0939
| 60.055
| 12.096
| 0
| 0
| 5
| 12
| 0
| 0
| 0.832352
| 0.167648
| 0
| 0
| 0
| 0
| 0
| 0
|
train
|
3,4-dimethylbenzaldehyde
|
Cc1ccc(C=O)cc1C
| -2.277035
|
train
|
TOX21626
| 0
|
train
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 52
|
C9H10O
| 134.073165
| 108.099
| 10.08
| 0
| 15.999
| 9
| 10
| 0
| 1
| 0.805639
| 0.075124
| 0
| 0.119237
| 1
| 0
| 0
| 0
|
train
|
2-(2-methylbutan-2-yl)cyclohexyl acetate
|
CCC(C)(C)C1CCCCC1OC(C)=O
| -4.446204
|
train
|
TOX24573
| 0
|
test
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 88
|
C13H24O2
| 212.17763
| 156.143
| 24.192
| 0
| 31.998
| 13
| 24
| 0
| 2
| 0.735369
| 0.113934
| 0
| 0.150697
| 2
| 0
| 0
| 2
|
train
|
4-(2,4,4-trimethylpentan-2-yl)phenol
|
CC(C)(C)CC(C)(C)c1ccc(O)cc1
| -4.469462
|
train
|
TOX2360
| 0
|
test
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 84
|
C14H22O
| 206.167065
| 168.154
| 22.176
| 0
| 15.999
| 14
| 22
| 0
| 1
| 0.81498
| 0.107479
| 0
| 0.077541
| 1
| 1
| 0
| 0
|
train
|
1,2-dimethoxybenzene
|
COc1ccccc1OC
| -1.314975
|
train
|
TOX27065
| 0
|
train
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 54
|
C8H10O2
| 138.06808
| 96.088
| 10.08
| 0
| 31.998
| 8
| 10
| 0
| 2
| 0.695453
| 0.072956
| 0
| 0.231591
| 2
| 0
| 0
| 0
|
train
|
tris(2-butoxyethyl) phosphate
|
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
| -2.778562
|
train
|
TOX1758
| 0
|
train
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 158
|
C18H39O7P
| 398.24334
| 216.198
| 39.312
| 0
| 111.993
| 18
| 39
| 0
| 7
| 0.542561
| 0.098656
| 0
| 0.281053
| 7
| 0
| 0
| 0
|
train
|
1-chloro-2-nitro-4-(trifluoromethyl)benzene
|
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl
| -2.533705
|
train
|
TOX4799
| 0
|
test
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 76
|
C7H3ClF3NO2
| 224.980441
| 84.077
| 3.024
| 14.007
| 31.998
| 7
| 3
| 1
| 2
| 0.372759
| 0.013407
| 0.062101
| 0.141865
| 2
| 0
| 0
| 0
|
train
|
Betamethasone
|
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
| -3.770982
|
train
|
TOX2667
| 1
|
valid
| 0
| 2
| 0
| 3
| 0
| 1
| 0
| 0
| 2
| 154
|
C22H29FO5
| 392.199902
| 264.242
| 29.232
| 0
| 79.995
| 22
| 29
| 0
| 5
| 0.673285
| 0.074483
| 0
| 0.203826
| 5
| 3
| 0
| 8
|
train
|
3,7-dimethylnona-1,6-dien-3-ol
|
C=CC(C)(O)CC/C=C(\C)CC
| -2.409129
|
train
|
TOX27415
| 0
|
train
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 70
|
C11H20O
| 168.151415
| 132.121
| 20.16
| 0
| 15.999
| 11
| 20
| 0
| 1
| 0.785126
| 0.1198
| 0
| 0.095074
| 1
| 1
| 0
| 1
|
train
|
1,2-diethoxybenzene
|
CCOc1ccccc1OCC
| -2.410451
|
train
|
TOX18798
| 0
|
train
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 66
|
C10H14O2
| 166.09938
| 120.11
| 14.112
| 0
| 31.998
| 10
| 14
| 0
| 2
| 0.722597
| 0.0849
| 0
| 0.192504
| 2
| 0
| 0
| 0
|
train
|
3,7-dimethyloctan-1-ol
|
CC(C)CCCC(C)CCO
| -3.39326
|
train
|
TOX24360
| 0
|
test
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 68
|
C10H22O
| 158.167065
| 120.11
| 22.176
| 0
| 15.999
| 10
| 22
| 0
| 1
| 0.758821
| 0.140102
| 0
| 0.101077
| 1
| 1
| 0
| 1
|
train
|
1-phenylethan-1-one
|
CC(=O)c1ccccc1
| -1.280387
|
train
|
TOX1828
| 0
|
train
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 46
|
C8H8O
| 120.057515
| 96.088
| 8.064
| 0
| 15.999
| 8
| 8
| 0
| 1
| 0.799727
| 0.067116
| 0
| 0.133157
| 1
| 0
| 0
| 0
|
train
|
2,4-dichloroaniline
|
Nc1ccc(Cl)cc1Cl
| -2.417174
|
train
|
TOX4966
| 0
|
train
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 48
|
C6H5Cl2N
| 160.979905
| 72.066
| 5.04
| 14.007
| 0
| 6
| 5
| 1
| 0
| 0.4448
| 0.031107
| 0.086453
| 0
| 1
| 1
| 0
| 0
|
train
|
4-[4-(hydrazinesulfonyl)phenoxy]benzene-1-sulfonohydrazide
|
NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1
| -3.758489
|
train
|
TOX6499
| 0
|
train
| 0
| 0
| 1
| 0
| 0
| 0
| 4
| 2
| 0
| 124
|
C12H14N4O5S2
| 358.040562
| 144.132
| 14.112
| 56.028
| 79.995
| 12
| 14
| 4
| 5
| 0.402153
| 0.039375
| 0.156328
| 0.2232
| 7
| 4
| 0
| 0
|
train
|
(6R,7R)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
|
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
| -2.648978
|
train
|
TOX25342
| 0
|
train
| 1
| 3
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 98
|
C10H12N2O5S
| 272.046692
| 120.11
| 12.096
| 28.014
| 79.995
| 10
| 12
| 2
| 5
| 0.441124
| 0.044425
| 0.102886
| 0.293795
| 7
| 2
| 0
| 2
|
train
|
decanoic acid
|
CCCCCCCCCC(=O)O
| -3.445216
|
train
|
TOX1554
| 0
|
train
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 72
|
C10H20O2
| 172.14633
| 120.11
| 20.16
| 0
| 31.998
| 10
| 20
| 0
| 2
| 0.697228
| 0.117027
| 0
| 0.185745
| 2
| 1
| 0
| 0
|
train
|
(4-methoxyphenyl)methyl acetate
|
COc1ccc(COC(C)=O)cc1
| -2.474007
|
train
|
TOX24770
| 0
|
test
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 70
|
C10H12O3
| 180.078644
| 120.11
| 12.096
| 0
| 47.997
| 10
| 12
| 0
| 3
| 0.666526
| 0.067124
| 0
| 0.26635
| 3
| 0
| 0
| 0
|
train
|
(4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
|
C=C(C)[C@H]1CC=C(C)CC1
| -4.346838
|
train
|
TOX778
| 0
|
train
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 56
|
C10H16
| 136.125201
| 120.11
| 16.128
| 0
| 0
| 10
| 16
| 0
| 0
| 0.881619
| 0.118381
| 0
| 0
| 0
| 0
| 0
| 1
|
train
|
2,3-dihydroxypropyl laurate
|
CCCCCCCCCCCC(=O)OCC(O)CO
| -4.660234
|
train
|
TOX21275
| 0
|
valid
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 114
|
C15H30O4
| 274.214409
| 180.165
| 30.24
| 0
| 63.996
| 15
| 30
| 0
| 4
| 0.656576
| 0.110204
| 0
| 0.233221
| 4
| 2
| 0
| 1
|
train
|
2-benzoyl-5-methoxyphenol
|
COc1ccc(C(=O)c2ccccc2)c(O)c1
| -4.580254
|
train
|
TOX2405
| 0
|
train
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 86
|
C14H12O3
| 228.078644
| 168.154
| 12.096
| 0
| 47.997
| 14
| 12
| 0
| 3
| 0.736719
| 0.052995
| 0
| 0.210285
| 3
| 1
| 0
| 0
|
train
|
Desipramine
|
CNCCCN1c2ccccc2CCc2ccccc21
| -3.657617
|
train
|
TOX26942
| 0
|
valid
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 104
|
C18H22N2
| 266.178299
| 216.198
| 22.176
| 28.014
| 0
| 18
| 22
| 2
| 0
| 0.811591
| 0.083247
| 0.105162
| 0
| 2
| 1
| 0
| 0
|
train
|
1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one
|
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
| -3.703093
|
train
|
TOX26555
| 0
|
train
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 1
| 106
|
C15H17ClN2O2
| 292.097855
| 180.165
| 17.136
| 28.014
| 31.998
| 15
| 17
| 2
| 2
| 0.615389
| 0.058531
| 0.095687
| 0.109295
| 4
| 0
| 0
| 1
|
train
|
4-formyl-2-methoxyphenyl 2-methylpropanoate
|
COc1cc(C=O)ccc1OC(=O)C(C)C
| -2.588668
|
train
|
TOX27201
| 0
|
train
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 86
|
C12H14O4
| 222.089209
| 144.132
| 14.112
| 0
| 63.996
| 12
| 14
| 0
| 4
| 0.648542
| 0.063499
| 0
| 0.287959
| 4
| 0
| 0
| 0
|
train
|
urea
|
NC(N)=O
| 0.95784
|
train
|
TOX1426
| 0
|
valid
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 24
|
CH4N2O
| 60.032363
| 12.011
| 4.032
| 28.014
| 15.999
| 1
| 4
| 2
| 1
| 0.199997
| 0.067137
| 0.466465
| 0.266401
| 1
| 2
| 0
| 0
|
train
|
2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde
|
CC1=C(C=O)C(C)(C)CC=C1
| -2.465008
|
train
|
TOX29357
| 0
|
valid
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 60
|
C10H14O
| 150.104465
| 120.11
| 14.112
| 0
| 15.999
| 10
| 14
| 0
| 1
| 0.799555
| 0.093942
| 0
| 0.106503
| 1
| 0
| 0
| 0
|
train
|
2,6-di-tert-butyl-4-[(dimethylamino)methyl]phenol
|
CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
| -2.711387
|
train
|
TOX24997
| 0
|
train
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 108
|
C17H29NO
| 263.224915
| 204.187
| 29.232
| 14.007
| 15.999
| 17
| 29
| 1
| 1
| 0.775124
| 0.110969
| 0.053173
| 0.060735
| 2
| 1
| 0
| 0
|
train
|
5-methyl-2-(propan-2-yl)cyclohexan-1-ol
|
CC1CCC(C(C)C)C(O)C1
| -2.488009
|
train
|
TOX805
| 0
|
train
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 66
|
C10H20O
| 156.151415
| 120.11
| 20.16
| 0
| 15.999
| 10
| 20
| 0
| 1
| 0.768611
| 0.129008
| 0
| 0.102381
| 1
| 1
| 0
| 3
|
train
|
1-N-phenylbenzene-1,4-diamine
|
Nc1ccc(Nc2ccccc2)cc1
| -2.56313
|
train
|
TOX5895
| 0
|
train
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 70
|
C12H12N2
| 184.100048
| 144.132
| 12.096
| 28.014
| 0
| 12
| 12
| 2
| 0
| 0.782297
| 0.065653
| 0.15205
| 0
| 2
| 2
| 0
| 0
|
train
|
pyridine-3-carboxamide
|
NC(=O)c1cccnc1
| 0.612158
|
train
|
TOX929
| 0
|
train
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 46
|
C6H6N2O
| 122.048013
| 72.066
| 6.048
| 28.014
| 15.999
| 6
| 6
| 2
| 1
| 0.590091
| 0.049522
| 0.229384
| 0.131003
| 2
| 1
| 0
| 0
|
train
|
2,2-bis[(prop-2-enoyloxy)methyl]butyl prop-2-enoate
|
C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C
| -2.772789
|
train
|
TOX7773
| 0
|
test
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 116
|
C15H20O6
| 296.125988
| 180.165
| 20.16
| 0
| 95.994
| 15
| 20
| 0
| 6
| 0.60801
| 0.068035
| 0
| 0.323955
| 6
| 0
| 0
| 0
|
train
|
2,6-dimethylheptan-4-one
|
CC(C)CC(=O)CC(C)C
| -2.454058
|
train
|
TOX5080
| 0
|
valid
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 60
|
C9H18O
| 142.135765
| 108.099
| 18.144
| 0
| 15.999
| 9
| 18
| 0
| 1
| 0.759965
| 0.127557
| 0
| 0.112477
| 1
| 0
| 0
| 0
|
train
|
7-amino-4-hydroxynaphthalene-2-sulfonic acid
|
Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
| -2.679886
|
train
|
TOX6520
| 0
|
train
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 84
|
C10H9NO4S
| 239.025229
| 120.11
| 9.072
| 14.007
| 63.996
| 10
| 9
| 1
| 4
| 0.502023
| 0.037918
| 0.058545
| 0.267484
| 5
| 3
| 0
| 0
|
train
|
undecan-1-ol
|
CCCCCCCCCCCO
| -4.480441
|
train
|
TOX6915
| 0
|
test
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 74
|
C11H24O
| 172.182715
| 132.121
| 24.192
| 0
| 15.999
| 11
| 24
| 0
| 1
| 0.766754
| 0.140396
| 0
| 0.092849
| 1
| 1
| 0
| 0
|
train
|
tert-butoxy 2-ethylhexyl carbonate
|
CCCCC(CC)COC(=O)OOC(C)(C)C
| -4.659959
|
train
|
TOX24921
| 0
|
test
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 102
|
C13H26O4
| 246.183109
| 156.143
| 26.208
| 0
| 63.996
| 13
| 26
| 0
| 4
| 0.633834
| 0.106387
| 0
| 0.25978
| 4
| 0
| 0
| 1
|
train
|
3,3,5-trimethylcyclohexyl 2-methylprop-2-enoate
|
C=C(C)C(=O)OC1CC(C)CC(C)(C)C1
| -4.598599
|
train
|
TOX24990
| 0
|
train
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 86
|
C13H22O2
| 210.16198
| 156.143
| 22.176
| 0
| 31.998
| 13
| 22
| 0
| 2
| 0.742417
| 0.105441
| 0
| 0.152142
| 2
| 0
| 0
| 2
|
train
|
1,3,5-trimethylbenzene
|
Cc1cc(C)cc(C)c1
| -3.382657
|
train
|
TOX6797
| 1
|
valid
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 48
|
C9H12
| 120.0939
| 108.099
| 12.096
| 0
| 0
| 9
| 12
| 0
| 0
| 0.899364
| 0.100636
| 0
| 0
| 0
| 0
| 0
| 0
|
train
|
3-methylbutyl 3-methylbutanoate
|
CC(C)CCOC(=O)CC(C)C
| -3.55406
|
train
|
TOX24757
| 0
|
train
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 72
|
C10H20O2
| 172.14633
| 120.11
| 20.16
| 0
| 31.998
| 10
| 20
| 0
| 2
| 0.697228
| 0.117027
| 0
| 0.185745
| 2
| 0
| 0
| 0
|
train
|
2-propylheptan-1-ol
|
CCCCCC(CO)CCC
| -3.518199
|
train
|
TOX9302
| 0
|
train
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 68
|
C10H22O
| 158.167065
| 120.11
| 22.176
| 0
| 15.999
| 10
| 22
| 0
| 1
| 0.758821
| 0.140102
| 0
| 0.101077
| 1
| 1
| 0
| 1
|
train
|
methyl nicotinate
|
COC(=O)c1cccnc1
| -0.459551
|
train
|
TOX24471
| 0
|
train
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 52
|
C7H7NO2
| 137.047678
| 84.077
| 7.056
| 14.007
| 31.998
| 7
| 7
| 1
| 2
| 0.613083
| 0.051452
| 0.102138
| 0.233327
| 3
| 0
| 0
| 0
|
train
|
4-tert-butylbenzoic acid
|
CC(C)(C)c1ccc(C(=O)O)cc1
| -3.577962
|
train
|
TOX20703
| 0
|
test
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 70
|
C11H14O2
| 178.09938
| 132.121
| 14.112
| 0
| 31.998
| 11
| 14
| 0
| 2
| 0.741291
| 0.079178
| 0
| 0.179531
| 2
| 1
| 0
| 0
|
train
|
2,3-dimethylphenol
|
Cc1cccc(O)c1C
| -1.424196
|
train
|
TOX5143
| 0
|
valid
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 48
|
C8H10O
| 122.073165
| 96.088
| 10.08
| 0
| 15.999
| 8
| 10
| 0
| 1
| 0.78653
| 0.08251
| 0
| 0.13096
| 1
| 1
| 0
| 0
|
train
|
5-chloro-7-iodoquinolin-8-ol
|
Oc1c(I)cc(Cl)c2cccnc12
| -1.822256
|
train
|
TOX2837
| 0
|
train
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 66
|
C9H5ClINO
| 304.910439
| 108.099
| 5.04
| 14.007
| 15.999
| 9
| 5
| 1
| 1
| 0.353841
| 0.016497
| 0.045849
| 0.05237
| 2
| 1
| 0
| 0
|
train
|
2-methyl-4-phenylbutan-2-ol
|
CC(C)(O)CCc1ccccc1
| -1.55564
|
train
|
TOX1851
| 0
|
train
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 66
|
C11H16O
| 164.120115
| 132.121
| 16.128
| 0
| 15.999
| 11
| 16
| 0
| 1
| 0.804399
| 0.098193
| 0
| 0.097408
| 1
| 1
| 0
| 0
|
train
|
1-benzoylcyclohexan-1-ol
|
O=C(c1ccccc1)C1(O)CCCCC1
| -2.66478
|
train
|
TOX24748
| 0
|
train
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 80
|
C13H16O2
| 204.11503
| 156.143
| 16.128
| 0
| 31.998
| 13
| 16
| 0
| 2
| 0.764399
| 0.078955
| 0
| 0.156646
| 2
| 1
| 0
| 0
|
train
|
2,4,6-trichloro-1,3,5-triazine
|
Clc1nc(Cl)nc(Cl)n1
| -2.622339
|
train
|
TOX6799
| 0
|
train
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 48
|
C3Cl3N3
| 182.91578
| 36.033
| 0
| 42.021
| 0
| 3
| 0
| 3
| 0
| 0.195393
| 0
| 0.227864
| 0
| 3
| 0
| 0
| 0
|
train
|
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