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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 ({'Unnamed: 0.1'})
This happened while the csv dataset builder was generating data using
hf://datasets/ITMO-NSS/MADD_Benchmark_and_results/Datasets_for_generative_models_train/data_Drug_resist.csv (at revision 5383d8ed58ea482b77cd3ecb03a3044246c27dc2)
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 1831, in _prepare_split_single
writer.write_table(table)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/arrow_writer.py", line 644, 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 2272, in table_cast
return cast_table_to_schema(table, schema)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2218, in cast_table_to_schema
raise CastError(
datasets.table.CastError: Couldn't cast
Unnamed: 0: int64
Unnamed: 0.1: int64
canonical_smiles: string
QED: double
Synthetic Accessibility: double
PAINS: int64
SureChEMBL: int64
Glaxo: int64
Brenk: int64
IC50: int64
docking_score: double
-- schema metadata --
pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 1557
to
{'Unnamed: 0': Value('int64'), 'docking_score': Value('float64'), 'canonical_smiles': Value('string'), 'QED': Value('float64'), 'Synthetic Accessibility': Value('float64'), 'PAINS': Value('int64'), 'SureChEMBL': Value('int64'), 'Glaxo': Value('int64'), 'Brenk': Value('int64'), 'IC50': Value('int64')}
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 1456, 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 1055, in convert_to_parquet
builder.download_and_prepare(
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 894, in download_and_prepare
self._download_and_prepare(
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 970, 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 1702, 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 1833, 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 ({'Unnamed: 0.1'})
This happened while the csv dataset builder was generating data using
hf://datasets/ITMO-NSS/MADD_Benchmark_and_results/Datasets_for_generative_models_train/data_Drug_resist.csv (at revision 5383d8ed58ea482b77cd3ecb03a3044246c27dc2)
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.
Unnamed: 0
int64 | docking_score
float64 | canonical_smiles
string | QED
float64 | Synthetic Accessibility
float64 | PAINS
int64 | SureChEMBL
int64 | Glaxo
int64 | Brenk
int64 | IC50
int64 |
|---|---|---|---|---|---|---|---|---|---|
0
| -8.3
|
Fc1cc(F)c2ccc(Oc3cncc4nnc(-c5ccc(OC(F)F)cc5)n34)cc2c1
| 0.332331
| 2.838249
| 0
| 0
| 0
| 0
| 0
|
1
| -4.5
|
CN1/C(=C\C=N\NC(=O)c2ccccc2Br)C(C)(C)c2ccccc21
| 0.612385
| 2.464846
| 0
| 0
| 1
| 1
| 0
|
2
| 21.5
|
O=C(c1ccc2cc(-c3cccc(OCc4ccccc4)c3)ccc2c1)N1CCCC(CO)C1
| 0.395257
| 2.541906
| 0
| 0
| 0
| 0
| 0
|
3
| -6.1
|
Sc1nnc(-c2cccnc2)n1/N=C/c1cccs1
| 0.594794
| 2.70783
| 0
| 0
| 1
| 1
| 0
|
4
| -4.7
|
Cc1c(Br)c(C(N)=O)nn1C
| 0.749235
| 2.560828
| 0
| 0
| 0
| 0
| 0
|
5
| -5.7
|
O=C(N/N=C/c1ccoc1)c1ccccc1O
| 0.622669
| 2.25096
| 0
| 0
| 1
| 1
| 0
|
6
| -6
|
CCCCNS(=O)(=O)c1cccc(NC(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
| 0.366039
| 3.331851
| 0
| 0
| 0
| 1
| 1
|
7
| -7
|
CCN1CCN(C)C/C1=N\c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1
| 0.634569
| 2.614031
| 0
| 0
| 0
| 1
| 1
|
8
| -6.7
|
CCNC(=O)C1(C)CCCN(C(=O)c2ccc(OC)c(F)c2)C1
| 0.924487
| 2.69066
| 0
| 0
| 0
| 0
| 0
|
9
| -6.5
|
Cc1cc(OC(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c(O)n1
| 0.531049
| 2.418675
| 0
| 0
| 0
| 1
| 0
|
10
| 3.1
|
COCCNC(=O)c1cc2c(c(-c3cccc(C#CCN(C)C)c3)n1)[C@@H](CCO)N([S+]([O-])C(C)(C)C)C2
| 0.294384
| 4.322519
| 0
| 1
| 1
| 1
| 0
|
11
| -5.3
|
Cc1cc(C)c(COc2ccc(/C=N/n3c(C)nnc3S)cc2)c(C)c1
| 0.542099
| 2.548605
| 0
| 0
| 1
| 1
| 0
|
12
| -7.7
|
O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21
| 0.858611
| 2.303891
| 0
| 0
| 0
| 0
| 0
|
13
| -6.8
|
CC(=O)/C(=N\Nc1ccccc1)Oc1ccc(Br)cc1
| 0.525357
| 2.290745
| 0
| 0
| 0
| 1
| 0
|
14
| -5.8
|
COc1ccc2cc(Br)c(=O)oc2c1
| 0.734908
| 2.09481
| 0
| 0
| 0
| 1
| 0
|
15
| -4.2
|
C=CC(=O)NCOCCCC
| 0.35551
| 2.567159
| 0
| 1
| 0
| 1
| 1
|
16
| -5.6
|
COCc1n[nH]c(O)c1/C=N/N1CCOCC1
| 0.719638
| 3.279529
| 0
| 0
| 0
| 1
| 0
|
17
| -3.2
|
CC(C)OCCO
| 0.561387
| 2.15407
| 0
| 0
| 0
| 0
| 1
|
18
| -4.3
|
CC(C)=CC(C)(C)C
| 0.422475
| 2.801898
| 0
| 0
| 0
| 1
| 1
|
19
| -2.4
|
COc1cc(C(=O)OCCN2CCN(CCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
| 0.314997
| 2.349014
| 0
| 0
| 0
| 0
| 1
|
20
| 17.3
|
CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(C)cc4)cc3C(=O)N2C)O1
| 0.64147
| 3.456144
| 0
| 0
| 0
| 0
| 0
|
21
| -2.7
|
COc1cc(/C=N/NC(=O)Cn2ccc(C(F)(F)F)n2)cc(OC)c1OC
| 0.581634
| 2.443773
| 0
| 0
| 1
| 1
| 0
|
22
| -5.6
|
O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3ccccc3)sc2=O)c1
| 0.476857
| 2.336283
| 0
| 0
| 1
| 1
| 1
|
23
| -6.9
|
CCO/C(O)=C\C1=Nc2cc(C)c(C)cc2NC(=O)C1
| 0.831632
| 3.139555
| 0
| 0
| 0
| 1
| 0
|
24
| -4.6
|
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1
| 0.70724
| 3.767329
| 0
| 0
| 0
| 0
| 0
|
25
| -6.3
|
C/C(=N/NC(=O)c1ccccn1)c1ccco1
| 0.6445
| 2.182052
| 0
| 1
| 1
| 1
| 0
|
26
| -6.5
|
Oc1ccc(/C=N/Nc2nc(-c3ccccc3F)nc3ccccc23)c(O)c1
| 0.366093
| 2.367037
| 1
| 0
| 0
| 1
| 0
|
27
| -7.8
|
COc1ccc2c(c1)[nH]c1cccc(CNCc3ccccc3)c12
| 0.563548
| 2.01234
| 0
| 0
| 0
| 0
| 1
|
28
| 1.5
|
COc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1
| 0.305857
| 2.021595
| 0
| 1
| 1
| 1
| 1
|
29
| -3.1
|
NCCNCCO
| 0.381452
| 2.341807
| 0
| 0
| 0
| 1
| 0
|
30
| -7.4
|
COc1ccccc1/C=N/Nc1cc(C)nc2ccc(C)cc12
| 0.57701
| 2.114106
| 0
| 0
| 0
| 1
| 0
|
31
| -6.2
|
CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CC(C)C)/c1=N/C(=O)c1ccco1
| 0.34286
| 2.840301
| 1
| 0
| 0
| 1
| 0
|
32
| -6.9
|
Oc1ccc(CCN2CCc3ccccc3C2)cc1O
| 0.842008
| 1.978217
| 1
| 0
| 0
| 1
| 0
|
33
| -4.5
|
CCCCCCCCCCCC(=O)OCC
| 0.385043
| 1.648422
| 0
| 0
| 1
| 1
| 1
|
34
| -7.1
|
Cc1cccc(C)c1NC(=O)C1(C)CN(S(C)(=O)=O)CC(=O)N1CC(F)(F)F
| 0.801371
| 3.242294
| 0
| 0
| 0
| 0
| 1
|
35
| -7.1
|
COc1cc(/C=N\NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)ccc1O
| 0.378329
| 2.13945
| 0
| 0
| 1
| 1
| 1
|
36
| -2.5
|
COc1ccccc1C(=O)Nc1cc(NC(=O)c2ccccc2C(C)C)ccc1F
| 0.570995
| 1.931077
| 0
| 0
| 0
| 0
| 0
|
37
| -4.5
|
CC(=O)CC(=O)OC(C)(C)C
| 0.449197
| 2.084303
| 0
| 0
| 0
| 1
| 1
|
38
| -7.4
|
COc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(-c4cccnc4)nn3)O2)cc1
| 0.655214
| 3.344153
| 0
| 0
| 0
| 0
| 0
|
39
| -7.3
|
CC(/C=C(\O)c1ccc(Br)cc1)=N/NC(=O)c1ccccc1
| 0.489371
| 2.188528
| 0
| 1
| 1
| 1
| 0
|
40
| -5.5
|
O=C(CNC(=O)c1cccnc1)N/N=C/c1ccc(O)cc1O
| 0.468808
| 2.248289
| 1
| 0
| 1
| 1
| 0
|
41
| -3.7
|
O=C(N/N=C/c1ccccn1)c1cc(-c2ccccc2Cl)n[nH]1
| 0.571228
| 2.323239
| 0
| 0
| 1
| 1
| 0
|
42
| -6.9
|
CC(/C=C/c1ccccc1)=N/NC(=O)Cn1nnc(N)n1
| 0.612108
| 2.640609
| 0
| 1
| 1
| 1
| 0
|
43
| -5.9
|
Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21
| 0.40457
| 2.828737
| 0
| 1
| 0
| 1
| 0
|
44
| -5.9
|
COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)c(OC)c1OC
| 0.537417
| 2.295033
| 0
| 0
| 0
| 1
| 0
|
45
| 1.4
|
Cc1ccc(-c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)c3ccccc3n2)cc1C
| 0.396476
| 1.994419
| 0
| 0
| 0
| 0
| 0
|
46
| -5.7
|
Cc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4)cc3n2)cc1
| 0.573665
| 2.055252
| 0
| 0
| 0
| 0
| 0
|
47
| 24.6
|
COc1ccc2c(c1)C1CC1(C(=O)N1C3CC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
| 0.428985
| 5.088599
| 0
| 0
| 0
| 0
| 0
|
48
| -5.4
|
Nc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)nnc1O
| 0.419644
| 2.683682
| 0
| 0
| 1
| 1
| 0
|
49
| -4
|
Nc1nc(=S)[nH][nH]1
| 0.419282
| 3.885726
| 0
| 0
| 0
| 1
| 0
|
50
| -6.8
|
CC(Sc1ccccc1)C(=O)N/N=C/c1cccnc1
| 0.521884
| 2.522078
| 0
| 0
| 1
| 1
| 0
|
51
| -6.3
|
O=C1C=CC(=O)N1c1ccc(Br)cc1[N+](=O)[O-]
| 0.473238
| 2.458082
| 0
| 0
| 0
| 1
| 0
|
52
| 40
|
CN(C)/C=N/C(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
| 0.535362
| 2.603829
| 0
| 0
| 0
| 1
| 0
|
53
| -4.8
|
FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(C(c3ccccc3)C(F)(F)F)CC2)cc1
| 0.367281
| 3.148517
| 0
| 0
| 0
| 0
| 0
|
54
| -5.9
|
C=C(C)c1cccc(C(=C)C)c1
| 0.614511
| 2.217661
| 0
| 1
| 0
| 0
| 1
|
55
| 5.3
|
O=C(NCc1cccnc1)c1ccc2[nH]c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1
| 0.322678
| 3.68735
| 0
| 0
| 0
| 0
| 0
|
56
| -6.1
|
CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc(F)cc2)CC1
| 0.48428
| 2.218187
| 0
| 0
| 1
| 1
| 0
|
57
| -7.4
|
CC1(c2nc3ccccc3[nH]2)CCC(=O)N1Cc1ccc(F)cc1
| 0.798039
| 2.880973
| 0
| 0
| 0
| 0
| 0
|
58
| 1.7
|
N#Cc1ccc(N2CCC(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)nc1
| 0.759459
| 2.398313
| 0
| 0
| 0
| 0
| 0
|
59
| -7.3
|
CCc1noc(C)c1C(=O)N(CC)CC(=O)Nc1ccccc1C(F)(F)F
| 0.826002
| 2.393786
| 0
| 0
| 0
| 0
| 0
|
60
| -6.6
|
CC1CCCN(C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)C1
| 0.673855
| 3.183444
| 0
| 0
| 0
| 1
| 0
|
61
| -2.9
|
Cc1nn(-c2ccccc2)c(S)c1/C=N/c1ccc([N+](=O)[O-])cc1
| 0.336353
| 2.58651
| 0
| 0
| 1
| 1
| 0
|
62
| -5.1
|
O=P(Cl)(Cl)c1ccccc1
| 0.62908
| 2.503516
| 0
| 1
| 1
| 1
| 1
|
63
| -6.3
|
Cc1cnc(-c2ccccc2C(C)C)nc1NCC1CN(c2cccnc2)C1
| 0.688447
| 2.559203
| 0
| 0
| 0
| 0
| 0
|
64
| 9.6
|
O=C(O)CCCCc1nc2cc(C3=NOC(CO)(c4ccccc4)C3)ccc2c(=O)n1-c1ccc(F)cc1
| 0.320836
| 3.263674
| 0
| 0
| 0
| 1
| 0
|
65
| -6.6
|
C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1F)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
| 0.393745
| 4.509356
| 0
| 0
| 0
| 0
| 1
|
66
| 1.6
|
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(OC)c(OC)c1
| 0.345377
| 2.648502
| 0
| 0
| 0
| 1
| 0
|
67
| -2
|
O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccc(-n2cnnn2)cc1
| 0.572036
| 2.257269
| 0
| 0
| 1
| 1
| 0
|
68
| 3.1
|
C[C@@H]1O[C@@H](OC2CC(O)C3(CO)C4C(CCC3(O)C2)C2(O)CCC(C3=CC(=O)OC3)C2(C)C[C@H]4O)[C@H](O)[C@H](O)[C@H]1O
| 0.140164
| 5.582648
| 0
| 0
| 1
| 1
| 0
|
69
| -5.3
|
CCCCCC/C(=N/O)c1ccccn1
| 0.335953
| 2.272774
| 0
| 1
| 0
| 1
| 1
|
70
| 18.9
|
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cc(Cl)cc(Cl)c3)ccc2OC[C@H](C)NC[C@@H]1C
| 0.556683
| 4.058741
| 0
| 0
| 0
| 0
| 0
|
71
| -2.7
|
CCc1nc2ccc(C(=O)Nc3cccc(NS(C)(=O)=O)c3)cn2c1N(C)C(=O)Cc1ccccc1
| 0.378958
| 2.589029
| 0
| 0
| 0
| 0
| 0
|
72
| -6
|
Cc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1
| 0.606096
| 2.961179
| 0
| 1
| 0
| 1
| 1
|
73
| -5.9
|
OCCCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(Cl)cc2)C[C@@H](CO)O1
| 0.461106
| 3.401718
| 0
| 0
| 0
| 1
| 0
|
74
| -7.5
|
O=C(O)c1ccccc1N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1
| 0.557283
| 2.591519
| 1
| 0
| 0
| 1
| 0
|
75
| -6.3
|
CCN(C(=O)CSc1nnnn1-c1ccccc1OC)C1CCS(=O)(=O)C1
| 0.615889
| 2.929613
| 0
| 0
| 0
| 0
| 0
|
76
| -4.1
|
CC(C)CNCC(C)C
| 0.610919
| 1.917866
| 0
| 0
| 0
| 0
| 1
|
77
| -5.8
|
C=CC/N=C1/S/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1CC=C
| 0.347377
| 2.750266
| 0
| 1
| 0
| 1
| 1
|
78
| -8.7
|
c1ccc(CNc2nc(N3CCOc4ccccc43)nc3c2CCCC3)cc1
| 0.730791
| 2.378227
| 0
| 0
| 0
| 0
| 0
|
79
| -4.6
|
C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@@H]1O
| 0.607294
| 4.217565
| 0
| 0
| 0
| 1
| 0
|
80
| -6.8
|
CC(=N)/C(C#N)=C(/O)CSc1nnnn1-c1ccc(C)cc1C
| 0.377645
| 2.915362
| 0
| 1
| 0
| 1
| 0
|
81
| -5.9
|
FC(F)(F)c1ccc(Cl)cc1Cl
| 0.612663
| 1.840423
| 0
| 0
| 0
| 0
| 1
|
82
| -5.8
|
CCCCCCCC[S+]([O-])C(C)Cc1ccc2c(c1)OCO2
| 0.471296
| 3.584511
| 0
| 1
| 1
| 1
| 1
|
83
| -8.8
|
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(=O)CC[C@@H]12
| 0.689294
| 4.155878
| 0
| 0
| 0
| 0
| 1
|
84
| -5.2
|
Cc1cc(Cl)c(C)cc1Cl
| 0.564451
| 1.740004
| 0
| 0
| 0
| 0
| 1
|
85
| -7.6
|
Cc1cccc(C)c1C(O)c1nc(-c2ccccc2Cl)c[nH]1
| 0.751392
| 3.055234
| 0
| 0
| 0
| 0
| 0
|
86
| -6.6
|
CCOC(=O)C1(C)CCCN(C(=O)c2ccc3c(c2)OCO3)C1
| 0.799379
| 2.759635
| 0
| 0
| 0
| 0
| 0
|
87
| -8.1
|
FC(F)(F)c1ccccc1-c1nc2c(c(NCc3ccc(-c4cccnc4)cc3)n1)CCC2
| 0.389498
| 2.429785
| 0
| 0
| 0
| 0
| 0
|
88
| -1.9
|
Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=N/NC(=O)c2nonc2N)o1
| 0.391956
| 2.756859
| 0
| 0
| 1
| 1
| 0
|
89
| -6
|
COc1ccc2c(c1)CCC/C2=N\Nc1nc(C(=O)NN)cs1
| 0.451148
| 2.581352
| 0
| 1
| 1
| 1
| 0
|
90
| -3.1
|
N#CNC(=N)N
| 0.151385
| 3.821112
| 0
| 1
| 0
| 1
| 1
|
91
| -6.8
|
CC(=O)NC1CCCN(O)C(=O)/C=C(\C)CCOC(=O)C(NC(C)=O)CCCN(O)C(=O)/C=C(\C)CCOC(=O)C(NC(C)=O)CCCN(O)C(=O)/C=C(\C)CCOC1=O
| 0.131936
| 5.320891
| 0
| 0
| 0
| 1
| 0
|
92
| -7
|
CN1CCN(c2ccccc2/C=N/NC(=O)c2cccnc2)CC1
| 0.68568
| 2.147364
| 0
| 0
| 1
| 1
| 0
|
93
| -6.3
|
Cc1ccc(Sc2ncccc2/C=N/O)cc1
| 0.511372
| 2.401398
| 0
| 1
| 0
| 1
| 1
|
94
| -7.4
|
O=C(NCC1CCCO1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
| 0.788161
| 2.405954
| 0
| 0
| 0
| 0
| 1
|
95
| -8.2
|
O=C1C(Nc2cccc(Cl)c2)=C(N2CCCCC2)C(=O)c2ccccc21
| 0.866654
| 2.224895
| 1
| 0
| 1
| 0
| 0
|
96
| -7
|
CN(C)c1ccc(/C=N/CC2COc3ccccc3O2)cc1
| 0.813387
| 2.847118
| 0
| 0
| 0
| 1
| 0
|
97
| -2.7
|
N#CCNCC#N
| 0.375504
| 3.445527
| 0
| 1
| 1
| 1
| 1
|
98
| -6
|
COc1cc(/C=N/N2CCCCC2)cc([N+](=O)[O-])c1O
| 0.517888
| 2.474875
| 0
| 0
| 0
| 1
| 1
|
99
| -2.9
|
C=CC[C@H]1C2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC[C@H]1O
| 0.361387
| 4.707102
| 0
| 1
| 0
| 1
| 1
|
End of preview.
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