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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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