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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 (MERS-CoV Mpro)', 'pIC50 (SARS-CoV-2 Mpro)'}) and 5 missing columns ({'MLM', 'HLM', 'LogD', '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 060aee45a3cf2ab030b325e16c301a06d2d19d71), ['hf://datasets/openadmet/ASAP_Polaris_OpenADMET_challenge@060aee45a3cf2ab030b325e16c301a06d2d19d71/ADMET.csv', 'hf://datasets/openadmet/ASAP_Polaris_OpenADMET_challenge@060aee45a3cf2ab030b325e16c301a06d2d19d71/Potency.csv']
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/python3.14/site-packages/datasets/builder.py", line 1837, in _prepare_split_single
writer.write_table(table)
~~~~~~~~~~~~~~~~~~^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/arrow_writer.py", line 765, in write_table
self._write_table(pa_table, writer_batch_size=writer_batch_size)
~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/arrow_writer.py", line 773, in _write_table
pa_table = table_cast(pa_table, self._schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2369, in table_cast
return cast_table_to_schema(table, schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2297, in cast_table_to_schema
raise CastError(
...<3 lines>...
)
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, "' + 918
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 1369, in compute_config_parquet_and_info_response
parquet_operations, partial, estimated_dataset_info = stream_convert_to_parquet(
~~~~~~~~~~~~~~~~~~~~~~~~~^
builder, max_dataset_size_bytes=max_dataset_size_bytes
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
)
^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 948, in stream_convert_to_parquet
builder._prepare_split(split_generator=splits_generators[split], file_format="parquet")
~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1683, in _prepare_split
for job_id, done, content in self._prepare_split_single(
~~~~~~~~~~~~~~~~~~~~~~~~~~^
gen_kwargs=gen_kwargs, job_id=job_id, **_prepare_split_args
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
):
^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1839, in _prepare_split_single
raise DatasetGenerationCastError.from_cast_error(
...<4 lines>...
)
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 (MERS-CoV Mpro)', 'pIC50 (SARS-CoV-2 Mpro)'}) and 5 missing columns ({'MLM', 'HLM', 'LogD', '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 060aee45a3cf2ab030b325e16c301a06d2d19d71), ['hf://datasets/openadmet/ASAP_Polaris_OpenADMET_challenge@060aee45a3cf2ab030b325e16c301a06d2d19d71/ADMET.csv', 'hf://datasets/openadmet/ASAP_Polaris_OpenADMET_challenge@060aee45a3cf2ab030b325e16c301a06d2d19d71/Potency.csv']
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 |
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 |
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 |
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 |
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 |
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 |
CNC(=O)CC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1 | null | 381 | null | 2.22 | null | ASAP-0029348 | Train |
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 |
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 |
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 |
CN1N=CC=C1[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12 |&1:6| | null | 379 | null | 13.1 | null | ASAP-0029358 | Train |
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 |
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 |
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 |
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.