Datasets:
kjappelbaum
/
chemnlp-inverse

Dataset card Viewer Files Community
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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
End of preview.