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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 2 new columns ({'pIC50 (SARS-CoV-2 Mpro)', 'pIC50 (MERS-CoV Mpro)'}) and 5 missing columns ({'MLM', 'LogD', 'HLM', 'KSOL', 'MDR1-MDCKII'}).
This happened while the csv dataset builder was generating data using
hf://datasets/openadmet/ASAP_Polaris_OpenADMET_challenge/Potency.csv (at revision d60588729377cf88b6990e7686d4bae1014ee5e0)
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 "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1831, in _prepare_split_single
writer.write_table(table)
File "/usr/local/lib/python3.12/site-packages/datasets/arrow_writer.py", line 714, in write_table
pa_table = table_cast(pa_table, self._schema)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2272, in table_cast
return cast_table_to_schema(table, schema)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2218, in cast_table_to_schema
raise CastError(
datasets.table.CastError: Couldn't cast
CXSMILES: string
Molecule Name: string
Set: string
pIC50 (MERS-CoV Mpro): double
pIC50 (SARS-CoV-2 Mpro): double
-- schema metadata --
pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 900
to
{'CXSMILES': Value('string'), 'HLM': Value('float64'), 'KSOL': Value('float64'), 'LogD': Value('float64'), 'MDR1-MDCKII': Value('float64'), 'MLM': Value('float64'), 'Molecule Name': Value('string'), 'Set': Value('string')}
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 1339, 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 972, in convert_to_parquet
builder.download_and_prepare(
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 894, in download_and_prepare
self._download_and_prepare(
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 970, in _download_and_prepare
self._prepare_split(split_generator, **prepare_split_kwargs)
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1702, in _prepare_split
for job_id, done, content in self._prepare_split_single(
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 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 2 new columns ({'pIC50 (SARS-CoV-2 Mpro)', 'pIC50 (MERS-CoV Mpro)'}) and 5 missing columns ({'MLM', 'LogD', 'HLM', 'KSOL', 'MDR1-MDCKII'}).
This happened while the csv dataset builder was generating data using
hf://datasets/openadmet/ASAP_Polaris_OpenADMET_challenge/Potency.csv (at revision d60588729377cf88b6990e7686d4bae1014ee5e0)
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.
CXSMILES
string | HLM
null | KSOL
float64 | LogD
float64 | MDR1-MDCKII
float64 | MLM
null | Molecule Name
string | Set
string |
|---|---|---|---|---|---|---|---|
COC1=CC=CC(Cl)=C1NC(=O)N1CCC[C@H](C(N)=O)C1 |a:16|
| null | null | 0.3
| 2
| null |
ASAP-0032437
|
Train
|
O=C(NCC(F)F)[C@H](NC1=CC2=C(C=C1Br)CNC2)C1=CC(Cl)=CC(C2CC2)=C1 |&1:7|
| null | 333
| 2.9
| 0.2
| null |
ASAP-0031915
|
Train
|
O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1NC=N2 |&1:7|
| null | null | 0.4
| 0.5
| null |
ASAP-0031884
|
Train
|
NC(=O)[C@H]1CCCN(C(=O)CC2=CC=CC3=C2C=CO3)C1 |&1:3|
| null | 376
| 1
| 8.5
| null |
ASAP-0031848
|
Train
|
CC1=CC(CC(=O)N2CCC[C@H](C(N)=O)C2)=CC=N1 |&1:11|
| null | 375
| -0.3
| 0.9
| null |
ASAP-0031813
|
Train
|
O=C(NCC(F)F)[C@H](NC1=CN=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:7|
| null | 362
| 1.5
| 0.8
| null |
ASAP-0031747
|
Train
|
COC1=CC(Cl)=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=C1 |&1:8|
| null | null | 0.5
| 0.7
| null |
ASAP-0031580
|
Train
|
CC1=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=CC(C(F)(F)F)=C1 |&1:4|
| null | null | 1
| 0.7
| null |
ASAP-0031651
|
Train
|
O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1OC=C2 |&1:7|
| null | 187
| 0.6
| 2.1
| null |
ASAP-0031402
|
Train
|
CC(C)NC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1N=C(C1=CC=CC=C1)N2 |o1:6|
| null | 134
| 2.8
| 0.2
| null |
ASAP-0031455
|
Train
|
CN(C1=CC=C2CNCC2=C1)[C@H](C(=O)NCC(F)F)C1=CC(Cl)=CC(C2CC2)=C1 |&1:11|
| null | 172
| 1.6
| 2.1
| null |
ASAP-0031351
|
Train
|
COCC1=CC(Cl)=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=C1 |&1:9|
| null | 192
| 0.2
| 1.7
| null |
ASAP-0031379
|
Train
|
COC1=CC(C#N)=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=C1 |&1:9|
| null | 381
| -0.4
| 0.5
| null |
ASAP-0031332
|
Train
|
O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1CCC2 |&1:7|
| null | null | 1.2
| 0.9
| null |
ASAP-0031390
|
Train
|
N#CC1=CC=CC(C2=NC3=C(C(=O)NC4=CC=C5CNCC5=C4)C=C(F)C=C3N2)=C1
| null | 3
| 2
| 0
| null |
ASAP-0031247
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1N=C(C1=CC=C(F)C=C1)N2
| null | 6
| 2.9
| 0.1
| null |
ASAP-0031237
|
Train
|
O=C(NC1=CC2=C(CNC2)C(C2=CNC(=O)C(F)=C2)=C1)C1=CC(F)=CC2=C1C=NN2
| null | 66
| 0.4
| 0.651
| null |
ASAP-0031274
|
Train
|
N#CC1=CC2=C(C=C1NC(=O)C1=CC(F)=CC3=C1C=NN3)CNC2
| null | 193
| 0.6
| 3.9
| null |
ASAP-0031265
|
Train
|
O=C(NC1=CC2=C(CNC2)C(C2=CCOCC2)=C1)C1=CC(F)=CC2=C1C=NN2
| null | 157
| 0.9
| 1.1
| null |
ASAP-0031147
|
Train
|
CO[C@H]1C[C@H](N2N=CC3=C(C(=O)NC4=CC=C5CNCC5=C4)C=C(Cl)C=C32)C1
| null | 340
| 1.5
| 1.6
| null |
ASAP-0031157
|
Train
|
O=C(NC1=CC2=C(CNC2)C(C2=CCS(=O)(=O)CC2)=C1)C1=CC(F)=CC2=C1C=NN2
| null | 141
| -0.1
| 1.3
| null |
ASAP-0031155
|
Train
|
COC1=CC(C2=CC(NC(=O)C3=CC(F)=CC4=C3C=NN4)=CC3=C2CNC3)=CC=N1
| null | 180
| 2
| 0.788
| null |
ASAP-0031141
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2C1CCC1
| null | 172
| 2
| 1
| null |
ASAP-0031137
|
Train
|
CC(C)N1C=C2C(C(=O)NC3=CC=C4CNCC4=C3)=CC(Cl)=CC2=N1
| null | 181
| 1.6
| 3.4
| null |
ASAP-0031203
|
Train
|
CCCCNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:7|
| null | 379
| 2.3
| 0.7
| null |
ASAP-0031031
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC(C2=CNN=C2)=C1
| null | 184
| 0.7
| 1.62
| null |
ASAP-0031004
|
Train
|
O=C(NC1=CC2=C(C=C1C1CC1)CNC2)C1=CC(F)=CC2=C1C=NN2
| null | 189
| 0.7
| 3.41
| null |
ASAP-0031019
|
Train
|
CNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1N=C(C1=CC=CC=C1)N2 |&1:4|
| null | 178
| 1.8
| 1.02
| null |
ASAP-0031092
|
Train
|
O=C(NCCCF)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:7|
| null | 394
| 1.2
| 0.7
| null |
ASAP-0031104
|
Train
|
O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |o1:7|
| null | 326
| 1.3
| 1.3
| null |
ASAP-0030775
|
Train
|
COCCNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |o1:7|
| null | 320
| 1
| 1.4
| null |
ASAP-0030761
|
Train
|
O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |o1:7|
| null | 139
| 1.4
| 1.9
| null |
ASAP-0030776
|
Train
|
O=C(NC1=CC(Br)=C2CNCC2=C1)C1=CC(F)=CC2=C1C=NN2
| null | 4
| 1.8
| 3.4
| null |
ASAP-0030792
|
Train
|
CC(C)NC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1N=C(C1=CC=CC=C1)N2 |&1:6|
| null | 154
| 2.9
| 0.432
| null |
ASAP-0030826
|
Train
|
O=C1CC2=C(C=C(F)C=C2C(=O)NC2=CC=C3CNCC3=C2)N1
| null | 368
| -0.2
| 2.9
| null |
ASAP-0030065
|
Train
|
C=CC[C@H]1NCC2=CC(NC(=O)C3=CC(F)=CC4=C3C=NN4)=CC=C21 |&1:3|
| null | 356
| 1.7
| 3.86
| null |
ASAP-0030071
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1CCC2
| null | 187
| 1.2
| 10.7
| null |
ASAP-0030106
|
Train
|
CN1C=C2C(C(=O)NC3=CC=C4CNCC4=C3)=CC(F)=CC2=N1
| null | 309
| 0.2
| 3.4
| null |
ASAP-0030104
|
Train
|
O=C(NC1=CC2=C(C=C1Br)CNC2)C1=CC(F)=CC2=C1C=NN2
| null | 47
| 1.1
| 7.65
| null |
ASAP-0030085
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC=CC2=C1C=C(C(F)(F)F)N2
| null | 372
| 1.5
| 4.1
| null |
ASAP-0030028
|
Train
|
O=C1CC2=CC(C(=O)NC3=CC=C4CNCC4=C3)=CC=C2N1
| null | 136
| null | 0.873
| null |
ASAP-0029950
|
Train
|
CN1C(=O)NC2=C(C(=O)NC3=CC=C4CNCC4=C3)C=C(Br)C=C21
| null | 161
| 0.5
| 0.805
| null |
ASAP-0029933
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1NN=C2
| null | 184
| 1.2
| 4.63
| null |
ASAP-0029911
|
Train
|
CC1=C(C(=O)NC2=CC(C3=CC=CN=C3)=CC=N2)C=C(C2CC2)N1C
| null | 176
| null | 13.5
| null |
ASAP-0029790
|
Train
|
N#CCCNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:7|
| null | 374
| 0.6
| 0.5
| null |
ASAP-0029645
|
Train
|
CNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:4|
| null | 358
| 0.9
| 1.5
| null |
ASAP-0029621
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=CC=NC=C12
| null | 181
| 0.6
| 3.42
| null |
ASAP-0029711
|
Train
|
CC1=C(C(=O)NC2=CC([C@H]3CCOC3)=CC=N2)C=C(C2CC2)N1C |&1:9|
| null | null | 3
| 27.2
| null |
ASAP-0029521
|
Train
|
O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:7|
| null | 367
| 1.6
| 1.55
| null |
ASAP-0029491
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1C=NN2
| null | null | null | 1.59
| null |
ASAP-0029497
|
Train
|
COC1=CC=CC=C1[C@@H]1C[C@H](C)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:8,10|
| null | 218
| null | 18.7
| null |
ASAP-0029303
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1[C@H]2CC[C@H]1C1=NC=CC=C12 |&1:14,&2:17|
| null | 377
| null | 19.3
| null |
ASAP-0029289
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@@H](OC2=CC=C(F)C=C2)C1 |a:16|
| null | 324
| null | 21.7
| null |
ASAP-0029293
|
Train
|
C[C@H](F)[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:1,&2:3|
| null | 383
| null | 24.6
| null |
ASAP-0029276
|
Train
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O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C2=CC=CC(F)=C2)C1 |&1:16|
| null | 360
| null | 22.3
| null |
ASAP-0029337
|
Train
|
CO[C@]1(C(F)(F)F)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:2|
| null | 380
| null | 25.4
| null |
ASAP-0029313
|
Train
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CC(C)C1=NC([C@H]2CCCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)=NO1 |&1:6|
| null | 380
| null | 22.7
| null |
ASAP-0029315
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(N2C(=O)NC3=CC=CC=C32)CC1
| null | 371
| null | 4.78
| null |
ASAP-0029319
|
Train
|
N#CC1(C2=CC=CC=C2)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1
| null | 14
| null | 25.4
| null |
ASAP-0029333
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@]2(C=CC3=CC=CC=C3O2)C1 |&1:17|
| null | 266
| null | 14.8
| null |
ASAP-0029324
|
Train
|
CN1C=C([C@H]2CCCN2C(=O)CC2=CN=CC3=CC=CC=C23)C(C(F)F)=N1 |&1:4|
| null | 386
| null | 16.1
| null |
ASAP-0029300
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@]2(CC=CCO2)C1 |&1:16|
| null | 382
| null | 19.2
| null |
ASAP-0029271
|
Train
|
CNS(=O)(=O)[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:5|
| null | 380
| null | 3.87
| null |
ASAP-0029282
|
Train
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O=C1C[C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C[C@H]2N1 |&1:3,21|
| null | 377
| null | 0.844
| null |
ASAP-0029335
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C[C@H]2CCCOC2)CC1 |&1:18|
| null | 380
| null | 21.2
| null |
ASAP-0029356
|
Train
|
CC[C@H]1C[C@@H](C(F)(F)F)CCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:2,4|
| null | 219
| null | 20
| null |
ASAP-0029363
|
Train
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O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2CCC(F)(F)C[C@H]2C1 |&1:16,&2:23|
| null | 374
| null | 24.5
| null |
ASAP-0029343
|
Train
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O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@]2(CCCC3=CC=CC=C32)C1 |&1:16|
| null | 314
| null | 15
| null |
ASAP-0029346
|
Train
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CNC(=O)CC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1
| null | 381
| null | 2.22
| null |
ASAP-0029348
|
Train
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O=C(NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1N=C(C1=CC=CC=C1)N2
| null | null | 3.6
| 0.0942
| null |
ASAP-0029352
|
Train
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C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@@H](C2CCOCC2)C1 |&1:1,18|
| null | 377
| null | 20
| null |
ASAP-0029353
|
Train
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O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C2=NN=C3C=CC=CN23)C1 |&1:17|
| null | 393
| null | 1.42
| null |
ASAP-0029339
|
Train
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CN1N=CC=C1[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:6|
| null | 379
| null | 13.1
| null |
ASAP-0029358
|
Train
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O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2OCC[C@H]2C1 |&1:16,20|
| null | 386
| null | 20.6
| null |
ASAP-0029378
|
Train
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C[C@]1(C2=CC=CC=C2)CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1 |&1:1|
| null | 350
| null | 15.7
| null |
ASAP-0029342
|
Train
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O=C1N[C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)[C@H]1C2 |&1:3,&2:20|
| null | 389
| null | 1.4
| null |
ASAP-0029380
|
Train
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O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](OC2=CC=C(F)C(F)=C2)C1 |&1:16|
| null | 355
| null | 16.4
| null |
ASAP-0029364
|
Train
|
CNC(=O)[C@H]1CC12CCN(C(=O)CC1=CN=CC3=CC=CC=C13)CC2 |&1:4|
| null | 366
| null | 1.98
| null |
ASAP-0029366
|
Train
|
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C=CC1=CC=CS1 |&1:17|
| null | 361
| null | 15.1
| null |
ASAP-0029365
|
Train
|
O=C1CC2=C(C=CC=C2C(=O)NC2=CC=C3CNCC3=C2)N1
| null | 152
| 0.3
| 0.924
| null |
ASAP-0029208
|
Train
|
CC(C)NC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2 |&1:6|
| null | 311
| 0.5
| 0.963
| null |
ASAP-0029000
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1C=CN2
| null | null | null | 3.85
| null |
ASAP-0029002
|
Train
|
O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1CCC2
| null | 335
| 1.8
| 2.57
| null |
ASAP-0029051
|
Train
|
CN1N=CC2=C(C(=O)NC3=CC=C4CNCC4=C3)C=C(Br)C=C21
| null | 392
| 1
| 4.66
| null |
ASAP-0029092
|
Train
|
CNC(=O)[C@H](NC1=CC(CN)=CC(C(=O)O)=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:4|
| null | 335
| 0
| 0.94
| null |
ASAP-0028981
|
Train
|
OCC#C[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2 |&1:4|
| null | 135
| 0.5
| 0.592
| null |
ASAP-0028990
|
Train
|
N#C[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2 |&1:2|
| null | 297
| 0.9
| 1.1
| null |
ASAP-0028904
|
Train
|
CNC(=O)[C@H](NC1=CC(CN)=CC(C2=NNN=N2)=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:4|
| null | 352
| 1.5
| 0.302
| null |
ASAP-0028903
|
Train
|
O=C(NC1=CC(Cl)=CC([C@H]2CN(CC3=CC=CC=C3)C[C@@H]2C2=CC=CC(C3=NNN=N3)=C2)=C1)OCC1=CC=CC=C1 |&1:9,20|
| null | null | 4.1
| 0.2
| null |
ASAP-0027928
|
Train
|
ClC1=CC=C2NC=C(CC3=CC=C(C4=NNN=N4)C=C3)C2=C1
| null | null | 2.1
| 8.4
| null |
ASAP-0027972
|
Train
|
O=C(NC1=CC(Cl)=CC([C@H](NC2=CC=CC(C3=NNN=N3)=C2)C(=O)NCC2=CC=CC=C2)=C1)OCC1=CC=CC=C1 |&1:9|
| null | null | 3.7
| 0.6
| null |
ASAP-0027989
|
Train
|
C=CC[C@H](NC1=CC=C(C2=NNN=N2)C=C1)C1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1 |&1:3|
| null | null | 3.9
| 2.6
| null |
ASAP-0027983
|
Train
|
CNC(=O)[C@H](NC1=CC=C(C2=NN=NN2)C=C1)C1=CC(Cl)=CC(C2CC2)=C1 |&1:4|
| null | null | 1.1
| 1.6
| null |
ASAP-0027959
|
Train
|
CC1=CC=CC=C1C1=NN=C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)O1
| null | 7
| 3.7
| 0.0109
| null |
ASAP-0027847
|
Train
|
CCN1C(C)=NN=C1SC1=CC(C)=NC2=NC=NN12
| null | 348
| -0.5
| 0.401
| null |
ASAP-0027872
|
Train
|
CC1=NC2=NC=NN2C(SC2=NN=C(C)O2)=C1
| null | 356
| 0.1
| 0.12
| null |
ASAP-0027864
|
Train
|
ClC1=CC=CC(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)=C1
| null | null | 4.1
| 1.85
| null |
ASAP-0027858
|
Train
|
CC1=NN=C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)O1
| null | 60
| 1.8
| 0.0448
| null |
ASAP-0027841
|
Train
|
COC1=CC=C(C2=NN=C(SC3=CC(C)=NC4=NC=NN34)O2)C=C1
| null | 7
| 2.4
| 0.236
| null |
ASAP-0027845
|
Train
|
O=C(NC1=CC(Cl)=CC(C2=CC=C3NC(C(=O)O)=CC3=C2)=C1)OCC1=CC=CC=C1
| null | 356
| 3.7
| 0.61
| null |
ASAP-0027839
|
Train
|
End of preview.