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introvoyz043
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EV-A71_2A_benchmark

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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 7 new columns ({'experimental_pKD', 'predicted_affinity', 'smiles', 'n_structures_with_reference', 'method', 'n_structures_with_prediction', 'fragalysis_codes'}) and 17 missing columns ({'Cycle number', 'ka (M-1s-1)', 'ASAP IDs', 'Rmax (pg/mm2)', 'kd (s-1)', 'KD (M)', 'ka error (%)', 'Protein concentration (μg/mL)', 'Sample type', 'Channel', 'OpenBind IDs', 'SMILES', 'Used in analysis', 'Sqrt(Chi2) (pg/mm2)', 'kd error (%)', 'Sample concentration (M)', 'Run date'}).

This happened while the csv dataset builder was generating data using

hf://datasets/introvoyz043/EV-A71_2A_benchmark/data/affinity/outputs/compound_level_prediction_analysis.csv (at revision 62dd6f9a55c9a53559cf65e2007deeeb918deb55), ['hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/all_affinity_data_release_v1.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/outputs/compound_level_prediction_analysis.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/predictions/aev_plig_predictions.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/predictions/aqaffinity_predictions.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/predictions/boltz_2_predictions.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/predictions/clogp_predictions.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/predictions/docking_affinity_predictions.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/predictions/molecular_weight_predictions.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/reference/experimental_reference_ground_truth.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/reference/fragalysis_compound_reference.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/affinity_docking_mode_metrics.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/affinity_prediction_metrics.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/cofolding_performance_top1.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/cofolding_performance_top25.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/docking_performance_top25.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/fragment_series_assignment_counts.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/fragment_series_examples.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/fragment_series_similarity_summary.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/of3_finetuning_comparison.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/public_data_similarity_2021-09-30.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/public_data_similarity_2023-06-01.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/vs_characterisation_summary.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/vs_metrics.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/similarity_metrics/tsv_similarity_data_2021-09-30_v2.tsv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/similarity_metrics/tsv_similarity_data_2023-06-01_v2.tsv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/structure/processed_outputs/annotated_complexes.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/structure/processed_outputs/fragment_followon_similarity.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/benchmark/virtual_screening_benchmark.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/benchmark/virtual_screening_benchmark_summary.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/results/gnina_cnn_vs.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/results/gnina_cnnaffinity.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/results/gnina_cnnscore.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/results/molecular_weight.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/results/negative_clogp.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/results/openfold3_p2.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/results/openfold3_p2_ft.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/results/smina.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/soakdb_lb32627-66.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 1848, in _prepare_split_single
                  writer.write_table(table)
                  ~~~~~~~~~~~~~~~~~~^^^^^^^
                File "/usr/local/lib/python3.14/site-packages/datasets/arrow_writer.py", line 784, 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 795, in _write_table
                  pa_table = table_cast(pa_table, self._schema)
                File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2378, in table_cast
                  return cast_table_to_schema(table, schema)
                File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2306, in cast_table_to_schema
                  raise CastError(
                  ...<3 lines>...
                  )
              datasets.table.CastError: Couldn't cast
              method: string
              smiles: string
              experimental_pKD: double
              predicted_affinity: double
              n_structures_with_reference: int64
              n_structures_with_prediction: int64
              fragalysis_codes: string
              -- schema metadata --
              pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 1210
              to
              {'Run date': Value('string'), 'Cycle number': Value('int64'), 'Protein concentration (μg/mL)': Value('float64'), 'Channel': Value('string'), 'Sample type': Value('string'), 'ASAP IDs': Value('string'), 'OpenBind IDs': Value('string'), 'SMILES': Value('string'), 'Sample concentration (M)': Value('float64'), 'ka (M-1s-1)': Value('float64'), 'ka error (%)': Value('float64'), 'kd (s-1)': Value('float64'), 'kd error (%)': Value('float64'), 'KD (M)': Value('float64'), 'Rmax (pg/mm2)': Value('float64'), 'Sqrt(Chi2) (pg/mm2)': Value('float64'), 'Used in analysis': Value('bool')}
              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 1694, 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 1850, 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 7 new columns ({'experimental_pKD', 'predicted_affinity', 'smiles', 'n_structures_with_reference', 'method', 'n_structures_with_prediction', 'fragalysis_codes'}) and 17 missing columns ({'Cycle number', 'ka (M-1s-1)', 'ASAP IDs', 'Rmax (pg/mm2)', 'kd (s-1)', 'KD (M)', 'ka error (%)', 'Protein concentration (μg/mL)', 'Sample type', 'Channel', 'OpenBind IDs', 'SMILES', 'Used in analysis', 'Sqrt(Chi2) (pg/mm2)', 'kd error (%)', 'Sample concentration (M)', 'Run date'}).
              
              This happened while the csv dataset builder was generating data using
              
              hf://datasets/introvoyz043/EV-A71_2A_benchmark/data/affinity/outputs/compound_level_prediction_analysis.csv (at revision 62dd6f9a55c9a53559cf65e2007deeeb918deb55), ['hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/all_affinity_data_release_v1.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/outputs/compound_level_prediction_analysis.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/predictions/aev_plig_predictions.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/predictions/aqaffinity_predictions.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/predictions/boltz_2_predictions.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/predictions/clogp_predictions.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/predictions/docking_affinity_predictions.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/predictions/molecular_weight_predictions.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/reference/experimental_reference_ground_truth.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/affinity/reference/fragalysis_compound_reference.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/affinity_docking_mode_metrics.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/affinity_prediction_metrics.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/cofolding_performance_top1.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/cofolding_performance_top25.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/docking_performance_top25.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/fragment_series_assignment_counts.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/fragment_series_examples.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/fragment_series_similarity_summary.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/of3_finetuning_comparison.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/public_data_similarity_2021-09-30.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/public_data_similarity_2023-06-01.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/vs_characterisation_summary.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/plotting/tables/vs_metrics.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/similarity_metrics/tsv_similarity_data_2021-09-30_v2.tsv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/similarity_metrics/tsv_similarity_data_2023-06-01_v2.tsv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/structure/processed_outputs/annotated_complexes.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/structure/processed_outputs/fragment_followon_similarity.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/benchmark/virtual_screening_benchmark.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/benchmark/virtual_screening_benchmark_summary.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/results/gnina_cnn_vs.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/results/gnina_cnnaffinity.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/results/gnina_cnnscore.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/results/molecular_weight.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/results/negative_clogp.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/results/openfold3_p2.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/results/openfold3_p2_ft.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/results/smina.csv', 'hf://datasets/introvoyz043/EV-A71_2A_benchmark@62dd6f9a55c9a53559cf65e2007deeeb918deb55/data/virtual_screening/soakdb_lb32627-66.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.

Run date
string
Cycle number
int64
Protein concentration (μg/mL)
float64
Channel
string
Sample type
string
ASAP IDs
string
OpenBind IDs
string
SMILES
string
Sample concentration (M)
float64
ka (M-1s-1)
float64
ka error (%)
float64
kd (s-1)
float64
kd error (%)
float64
KD (M)
float64
Rmax (pg/mm2)
float64
Sqrt(Chi2) (pg/mm2)
float64
Used in analysis
bool
18/03/2026
9
20
Ch 2-1
Control
ASAP-0035404-002
OB-00005392-002-001
CSc1ccc(Br)cc1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:16|
0.000005
119,319
3.33851
0.165937
1.86198
0.000001
21.7658
0.359307
false
18/03/2026
9
20
Ch 3-1
Control
ASAP-0035404-002
OB-00005392-002-001
CSc1ccc(Br)cc1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:16|
0.000005
114,917
3.25458
0.168087
1.76847
0.000001
27.7415
0.43969
false
18/03/2026
9
20
Ch 4-1
Control
ASAP-0035404-002
OB-00005392-002-001
CSc1ccc(Br)cc1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:16|
0.000005
118,669
4.04476
0.158514
2.30591
0.000001
24.0577
0.510832
false
18/03/2026
11
20
Ch 2-1
Sample
ASAP-0025003-002
OB-00003892-001-001
CC(=O)Nc1ccc(C(=O)[C@H](C)Cl)cc1 |&1:10|
0.000025
16,674.8
88.3645
0.515096
28.6482
0.000031
0.5908
0.083086
true
18/03/2026
11
20
Ch 3-1
Sample
ASAP-0025003-002
OB-00003892-001-001
CC(=O)Nc1ccc(C(=O)[C@H](C)Cl)cc1 |&1:10|
0.000025
15,727.8
147.342
0.383456
45.3126
0.000024
0.347462
0.136992
false
18/03/2026
11
20
Ch 4-1
Sample
ASAP-0025003-002
OB-00003892-001-001
CC(=O)Nc1ccc(C(=O)[C@H](C)Cl)cc1 |&1:10|
0.000025
33,387.3
24.6201
1.43564
8.46629
0.000043
1.58473
0.073703
true
18/03/2026
12
20
Ch 2-1
Sample
ASAP-0038213-001
OB-00005900-002-001
CSc1ccccc1CC(=O)N1C[C@H](C(N)=O)C[C@H]2C[C@H]21 |o1:13,18,20|
0.000003
219,353
4.05392
0.107056
3.21177
0
20.478
0.459481
true
18/03/2026
12
20
Ch 3-1
Sample
ASAP-0038213-001
OB-00005900-002-001
CSc1ccccc1CC(=O)N1C[C@H](C(N)=O)C[C@H]2C[C@H]21 |o1:13,18,20|
0.000003
222,249
3.91979
0.109364
3.05949
0
25.6559
0.571477
true
18/03/2026
12
20
Ch 4-1
Sample
ASAP-0038213-001
OB-00005900-002-001
CSc1ccccc1CC(=O)N1C[C@H](C(N)=O)C[C@H]2C[C@H]21 |o1:13,18,20|
0.000003
229,611
4.25803
0.109831
3.30172
0
22.6901
0.565893
true
18/03/2026
13
20
Ch 2-1
Sample
ASAP-0038744-001
OB-00006061-001-001
CSc1ccc(OC2CC2)cc1NC(=O)N1CCC[C@H](C(N)=O)C1 |a:19|
0.000025
29,185.5
6.7486
0.574575
3.15402
0.00002
16.7436
0.593829
true
18/03/2026
13
20
Ch 3-1
Sample
ASAP-0038744-001
OB-00006061-001-001
CSc1ccc(OC2CC2)cc1NC(=O)N1CCC[C@H](C(N)=O)C1 |a:19|
0.000025
26,118.1
6.22071
0.596475
2.66638
0.000023
23.3362
0.656536
true
18/03/2026
13
20
Ch 4-1
Sample
ASAP-0038744-001
OB-00006061-001-001
CSc1ccc(OC2CC2)cc1NC(=O)N1CCC[C@H](C(N)=O)C1 |a:19|
0.000025
28,820.3
6.09162
0.6084
2.829
0.000021
20.0377
0.586873
true
18/03/2026
14
20
Ch 2-1
Sample
ASAP-0038783-001
OB-00006137-001-001
Cc1ccc2cccnc2c1OC(=O)N1CCC[C@H](C(N)=O)C1 |a:18|
0.000025
54,655
12.3224
1.36227
6.36375
0.000025
16.8435
0.836972
true
18/03/2026
14
20
Ch 3-1
Sample
ASAP-0038783-001
OB-00006137-001-001
Cc1ccc2cccnc2c1OC(=O)N1CCC[C@H](C(N)=O)C1 |a:18|
0.000025
56,107.3
11.1554
1.41051
5.73411
0.000025
21.8916
0.929303
true
18/03/2026
14
20
Ch 4-1
Sample
ASAP-0038783-001
OB-00006137-001-001
Cc1ccc2cccnc2c1OC(=O)N1CCC[C@H](C(N)=O)C1 |a:18|
0.000025
57,280.9
10.8273
1.47511
5.63361
0.000026
20.8215
0.832226
true
18/03/2026
15
20
Ch 2-1
Sample
ASAP-0039217-001
OB-00006199-001-001
CSc1ccc(-n2cccn2)cc1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:20|
0.000005
147,974
3.51158
0.13705
2.43202
0.000001
26.3373
0.611418
true
18/03/2026
15
20
Ch 3-1
Sample
ASAP-0039217-001
OB-00006199-001-001
CSc1ccc(-n2cccn2)cc1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:20|
0.000005
146,397
3.47607
0.145669
2.28849
0.000001
33.4168
0.730624
true
18/03/2026
15
20
Ch 4-1
Sample
ASAP-0039217-001
OB-00006199-001-001
CSc1ccc(-n2cccn2)cc1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:20|
0.000005
151,264
3.77192
0.145353
2.48337
0.000001
29.565
0.720929
true
18/03/2026
19
20
Ch 2-1
Sample
ASAP-0039757-001
OB-00006295-001-001
CSc1ccc(Br)cc1OC(=O)N1C[C@H](C(N)=O)C[C@@H]2C[C@@H]21 |&1:14,19,21|
0.000003
73,821.4
7.21937
0.050324
6.19086
0.000001
19.2848
0.556066
true
18/03/2026
19
20
Ch 3-1
Sample
ASAP-0039757-001
OB-00006295-001-001
CSc1ccc(Br)cc1OC(=O)N1C[C@H](C(N)=O)C[C@@H]2C[C@@H]21 |&1:14,19,21|
0.000003
67,492.4
8.56101
0.053656
6.85706
0.000001
25.337
0.753805
true
18/03/2026
19
20
Ch 4-1
Sample
ASAP-0039757-001
OB-00006295-001-001
CSc1ccc(Br)cc1OC(=O)N1C[C@H](C(N)=O)C[C@@H]2C[C@@H]21 |&1:14,19,21|
0.000003
73,183.5
8.15013
0.053108
6.9999
0.000001
21.5995
0.657585
true
18/03/2026
20
20
Ch 2-1
Sample
ASAP-0041772-001
OB-00006485-001-001
CSc1ccc(Br)cc1OC(=O)N1C[C@H](C(N)=O)C[C@H]2C[C@H]21 |&1:14,19,21|
0.000003
54,753.2
6.42945
0.020749
4.06037
0
35.9956
0.975121
true
18/03/2026
20
20
Ch 3-1
Sample
ASAP-0041772-001
OB-00006485-001-001
CSc1ccc(Br)cc1OC(=O)N1C[C@H](C(N)=O)C[C@H]2C[C@H]21 |&1:14,19,21|
0.000003
52,673.5
7.50371
0.021952
4.49923
0
46.241
1.24605
true
18/03/2026
20
20
Ch 4-1
Sample
ASAP-0041772-001
OB-00006485-001-001
CSc1ccc(Br)cc1OC(=O)N1C[C@H](C(N)=O)C[C@H]2C[C@H]21 |&1:14,19,21|
0.000003
72,113.4
8.70849
0.015685
7.54138
0
32.0928
1.19146
true
18/03/2026
21
20
Ch 2-1
Sample
ASAP-0041689-001
OB-00006462-001-001
CSc1ncnc(N(C)C)c1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:18|
0.000001
100
608,384
0
33,500,000
0
0.001
0.769964
false
18/03/2026
21
20
Ch 3-1
Sample
ASAP-0041689-001
OB-00006462-001-001
CSc1ncnc(N(C)C)c1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:18|
0.000001
100
7,680,000
0
1,220,000,000
0
0.001
1.01496
false
18/03/2026
21
20
Ch 4-1
Sample
ASAP-0041689-001
OB-00006462-001-001
CSc1ncnc(N(C)C)c1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:18|
0.000001
100
9,670,000
0
1,390,000,000
0
0.001
0.847262
false
18/03/2026
22
20
Ch 2-1
Sample
ASAP-0043110-001
OB-00006539-001-001
CSc1ncnc(N2CCC[C@H]2C(N)=O)c1CC(=O)N1CCC[C@H](C(N)=O)C1 |&1:11|
0
68,190.9
399.202
0.007948
56.0068
0
12.1978
0.256475
false
18/03/2026
22
20
Ch 3-1
Sample
ASAP-0043110-001
OB-00006539-001-001
CSc1ncnc(N2CCC[C@H]2C(N)=O)c1CC(=O)N1CCC[C@H](C(N)=O)C1 |&1:11|
0
60,759.4
815.464
0.00592
136.141
0
13.3956
0.49481
false
18/03/2026
22
20
Ch 4-1
Sample
ASAP-0043110-001
OB-00006539-001-001
CSc1ncnc(N2CCC[C@H]2C(N)=O)c1CC(=O)N1CCC[C@H](C(N)=O)C1 |&1:11|
0
313,507
107.57
0.006049
95.859
0
3.09229
0.418003
true
18/03/2026
23
20
Ch 2-1
Sample
ASAP-0044159-001
OB-00006648-001-001
COC(=O)N[C@H]1CCN(c2ncnc(SC)c2CC(=O)N2CCC[C@H](C(N)=O)C2)C1 |a:5,24|
0
145,676
301.468
0.011399
75.0676
0
4.27361
0.248479
false
18/03/2026
23
20
Ch 3-1
Sample
ASAP-0044159-001
OB-00006648-001-001
COC(=O)N[C@H]1CCN(c2ncnc(SC)c2CC(=O)N2CCC[C@H](C(N)=O)C2)C1 |a:5,24|
0
155,615
610.827
0.007447
245.04
0
2.83107
0.439908
false
18/03/2026
23
20
Ch 4-1
Sample
ASAP-0044159-001
OB-00006648-001-001
COC(=O)N[C@H]1CCN(c2ncnc(SC)c2CC(=O)N2CCC[C@H](C(N)=O)C2)C1 |a:5,24|
0
266,413
179.152
0.020407
64.4841
0
2.42312
0.295874
true
18/03/2026
30
20
Ch 2-1
Sample
ASAP-0044121-001
OB-00006702-001-001
CSc1ncnc(N(C)C2CCC2)c1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:21|
0.000003
40,997.7
7.04785
0.017187
3.64103
0
20.77
0.307946
true
18/03/2026
30
20
Ch 3-1
Sample
ASAP-0044121-001
OB-00006702-001-001
CSc1ncnc(N(C)C2CCC2)c1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:21|
0.000003
20,229.4
12.4517
0.019768
3.00167
0.000001
45.0387
0.305769
true
18/03/2026
30
20
Ch 4-1
Sample
ASAP-0044121-001
OB-00006702-001-001
CSc1ncnc(N(C)C2CCC2)c1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:21|
0.000003
25,223.8
10.1932
0.017536
3.25195
0.000001
31.8125
0.241115
true
18/03/2026
31
20
Ch 2-1
Sample
ASAP-0044275-001
OB-00006712-001-001
CSc1ccc(-c2cc[nH]n2)cc1CC(=O)N1C[C@H](C(N)=O)C[C@H]2C[C@H]21 |&1:18,23,25|
0.000003
60,177.3
6.28884
0.028281
4.69742
0
42.1413
1.20887
true
18/03/2026
31
20
Ch 3-1
Sample
ASAP-0044275-001
OB-00006712-001-001
CSc1ccc(-c2cc[nH]n2)cc1CC(=O)N1C[C@H](C(N)=O)C[C@H]2C[C@H]21 |&1:18,23,25|
0.000003
59,544.2
6.27559
0.029944
4.62916
0.000001
53.4808
1.44224
true
18/03/2026
31
20
Ch 4-1
Sample
ASAP-0044275-001
OB-00006712-001-001
CSc1ccc(-c2cc[nH]n2)cc1CC(=O)N1C[C@H](C(N)=O)C[C@H]2C[C@H]21 |&1:18,23,25|
0.000003
62,891.8
6.98946
0.029672
5.45876
0
44.7602
1.48469
true
18/03/2026
32
20
Ch 2-1
Sample
ASAP-0044313-001
OB-00006738-001-001
CSc1ncnc(N(C)CC(F)(F)F)c1CC(=O)N1C[C@H](C(N)=O)C[C@H]2C[C@H]21 |&1:20,25,27|
0
100
228,695
0
1,021.22
0
1.37588
0.825467
false
18/03/2026
32
20
Ch 3-1
Sample
ASAP-0044313-001
OB-00006738-001-001
CSc1ncnc(N(C)CC(F)(F)F)c1CC(=O)N1C[C@H](C(N)=O)C[C@H]2C[C@H]21 |&1:20,25,27|
0
100
22,200,000
0
1,540,000,000
0
0.001
0.870004
false
18/03/2026
32
20
Ch 4-1
Sample
ASAP-0044313-001
OB-00006738-001-001
CSc1ncnc(N(C)CC(F)(F)F)c1CC(=O)N1C[C@H](C(N)=O)C[C@H]2C[C@H]21 |&1:20,25,27|
0
100
1,010,000
0
146,697
0
0.317315
0.704916
false
18/03/2026
33
20
Ch 2-1
Sample
ASAP-0044445-001
OB-00006782-001-001
CSc1ncnc(N2CCCC[C@@H]2C(C)C)c1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:12,24|
0.000003
25,850.5
7.97509
0.013062
3.03099
0.000001
27.6373
0.232753
true
18/03/2026
33
20
Ch 3-1
Sample
ASAP-0044445-001
OB-00006782-001-001
CSc1ncnc(N2CCCC[C@@H]2C(C)C)c1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:12,24|
0.000003
20,692.3
10.8239
0.014449
3.12106
0.000001
40.8241
0.304935
true
18/03/2026
33
20
Ch 4-1
Sample
ASAP-0044445-001
OB-00006782-001-001
CSc1ncnc(N2CCCC[C@@H]2C(C)C)c1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:12,24|
0.000003
22,669
10.1427
0.01313
3.4274
0.000001
32.3532
0.226133
true
18/03/2026
34
20
Ch 2-1
Sample
ASAP-0044333-003
OB-00006676-005-001
CSc1ccc(-c2ccncc2)cc1CC(=O)N1C[C@H](C(N)=O)C[C@H]2C[C@H]21 |o1:19,24,26|
0.00005
2,648.7
23.579
0.026462
13.5431
0.00001
20.9511
1.36208
true
18/03/2026
34
20
Ch 3-1
Sample
ASAP-0044333-003
OB-00006676-005-001
CSc1ccc(-c2ccncc2)cc1CC(=O)N1C[C@H](C(N)=O)C[C@H]2C[C@H]21 |o1:19,24,26|
0.00005
2,117.7
30.1421
0.030469
13.9257
0.000014
29.4677
1.62655
true
18/03/2026
34
20
Ch 4-1
Sample
ASAP-0044333-003
OB-00006676-005-001
CSc1ccc(-c2ccncc2)cc1CC(=O)N1C[C@H](C(N)=O)C[C@H]2C[C@H]21 |o1:19,24,26|
0.00005
2,313.04
25.8319
0.028458
13.1886
0.000012
25.034
1.46233
true
18/03/2026
38
20
Ch 2-1
Control
ASAP-0035404-002
OB-00005392-002-001
CSc1ccc(Br)cc1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:16|
0.000005
132,570
3.38815
0.183334
1.85436
0.000001
21.355
0.367148
false
18/03/2026
38
20
Ch 3-1
Control
ASAP-0035404-002
OB-00005392-002-001
CSc1ccc(Br)cc1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:16|
0.000005
119,057
4.00195
0.202767
1.98091
0.000002
27.1436
0.476737
false
18/03/2026
38
20
Ch 4-1
Control
ASAP-0035404-002
OB-00005392-002-001
CSc1ccc(Br)cc1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:16|
0.000005
133,404
3.87823
0.19441
2.05192
0.000001
22.5792
0.436111
false
18/03/2026
40
20
Ch 2-1
Sample
ASAP-0044503-001
OB-00006790-002-001
CCS(=O)(=O)N1CCN(c2ncnc(SC)c2CC(=O)N2CCC[C@H](C(N)=O)C2)[C@H](C)C1 |a:24,29|
0.000005
15,182.1
8.95779
0.018937
3.34498
0.000001
26.8866
0.275289
true
18/03/2026
40
20
Ch 3-1
Sample
ASAP-0044503-001
OB-00006790-002-001
CCS(=O)(=O)N1CCN(c2ncnc(SC)c2CC(=O)N2CCC[C@H](C(N)=O)C2)[C@H](C)C1 |a:24,29|
0.000005
14,278.3
9.08902
0.019528
3.159
0.000001
33.0344
0.327799
true
18/03/2026
40
20
Ch 4-1
Sample
ASAP-0044503-001
OB-00006790-002-001
CCS(=O)(=O)N1CCN(c2ncnc(SC)c2CC(=O)N2CCC[C@H](C(N)=O)C2)[C@H](C)C1 |a:24,29|
0.000005
15,132.2
8.15315
0.019277
3.05813
0.000001
27.6603
0.306065
true
18/03/2026
41
20
Ch 2-1
Sample
ASAP-0038950-001
OB-00006151-002-001
CSc1ccc(C(=O)Nc2ccncc2)cc1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:24|
0.000003
68,161.4
4.93536
0.057005
3.98109
0.000001
46.8321
0.868223
true
18/03/2026
41
20
Ch 3-1
Sample
ASAP-0038950-001
OB-00006151-002-001
CSc1ccc(C(=O)Nc2ccncc2)cc1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:24|
0.000003
63,848.7
5.55911
0.060803
4.22633
0.000001
59.1493
1.04706
true
18/03/2026
41
20
Ch 4-1
Sample
ASAP-0038950-001
OB-00006151-002-001
CSc1ccc(C(=O)Nc2ccncc2)cc1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:24|
0.000003
70,567.4
5.35874
0.059248
4.42958
0.000001
48.6217
0.978161
true
18/03/2026
42
20
Ch 2-1
Sample
ASAP-0041755-001
OB-00006521-002-001
CSc1ncnc(N2Cc3ccccc3C2)c1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:24|
0.000003
46,012
12.668
0.040937
6.33398
0.000001
16.837
0.412009
true
18/03/2026
42
20
Ch 3-1
Sample
ASAP-0041755-001
OB-00006521-002-001
CSc1ncnc(N2Cc3ccccc3C2)c1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:24|
0.000003
38,927.2
15.472
0.040666
6.63019
0.000001
21.1867
0.457281
true
18/03/2026
42
20
Ch 4-1
Sample
ASAP-0041755-001
OB-00006521-002-001
CSc1ncnc(N2Cc3ccccc3C2)c1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:24|
0.000003
39,867.3
15.3682
0.04122
6.83664
0.000001
18.8525
0.457529
true
18/03/2026
43
20
Ch 2-1
Sample
ASAP-0041767-001
OB-00006493-002-001
CCn1nccc1C(=O)N[C@H](C(=O)N1CC[C@H](C(N)=O)C1)c1ccccc1SC |&1:10|
0.000025
19,682.4
29.1165
1.1787
7.1949
0.00006
10.1485
0.33657
true
18/03/2026
43
20
Ch 3-1
Sample
ASAP-0041767-001
OB-00006493-002-001
CCn1nccc1C(=O)N[C@H](C(=O)N1CC[C@H](C(N)=O)C1)c1ccccc1SC |&1:10|
0.000025
16,223.7
51.8166
1.30952
9.99929
0.000081
11.6844
0.388946
true
18/03/2026
43
20
Ch 4-1
Sample
ASAP-0041767-001
OB-00006493-002-001
CCn1nccc1C(=O)N[C@H](C(=O)N1CC[C@H](C(N)=O)C1)c1ccccc1SC |&1:10|
0.000025
18,456
43.0688
0.975111
11.6191
0.000053
6.61051
0.391416
true
18/03/2026
44
20
Ch 2-1
Sample
ASAP-0041784-001
OB-00006490-002-001
CSc1ccccc1[C@H](NC(=O)C1COC1)C(=O)N1CC[C@H](C(N)=O)C1 |&1:8|
0.000025
100
272,030
0
277,000,000
0
0.001
0.776725
false
18/03/2026
44
20
Ch 3-1
Sample
ASAP-0041784-001
OB-00006490-002-001
CSc1ccccc1[C@H](NC(=O)C1COC1)C(=O)N1CC[C@H](C(N)=O)C1 |&1:8|
0.000025
100
244,766
0
248,000,000
0
0.001
0.8829
false
18/03/2026
44
20
Ch 4-1
Sample
ASAP-0041784-001
OB-00006490-002-001
CSc1ccccc1[C@H](NC(=O)C1COC1)C(=O)N1CC[C@H](C(N)=O)C1 |&1:8|
0.000025
100
240,891
0
252,000,000
0
0.001
0.803801
false
18/03/2026
51
20
Ch 2-1
Sample
ASAP-0041773-001
OB-00006466-002-001
CSc1ccc(-c2cnnn2C)cc1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:21|
0.00001
64,714.3
3.76877
0.208832
1.84106
0.000003
33.4235
1.41611
true
18/03/2026
51
20
Ch 3-1
Sample
ASAP-0041773-001
OB-00006466-002-001
CSc1ccc(-c2cnnn2C)cc1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:21|
0.00001
53,875.7
4.36172
0.22258
1.89637
0.000004
41.3258
1.79613
true
18/03/2026
51
20
Ch 4-1
Sample
ASAP-0041773-001
OB-00006466-002-001
CSc1ccc(-c2cnnn2C)cc1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:21|
0.00001
58,112.9
4.29335
0.211759
1.97965
0.000004
35.7463
1.72821
true
18/03/2026
52
20
Ch 2-1
Sample
ASAP-0032438-001
OB-00004791-002-001
Cc1cc(NC(=O)N2CCC[C@H](C(N)=O)C2)c2cnn(C)c2c1 |a:11|
0.0001
4,285.26
750.042
0.369183
265.035
0.000086
0.535489
1.11718
false
18/03/2026
52
20
Ch 3-1
Sample
ASAP-0032438-001
OB-00004791-002-001
Cc1cc(NC(=O)N2CCC[C@H](C(N)=O)C2)c2cnn(C)c2c1 |a:11|
0.0001
4,215.58
1,002.37
0.386638
368.105
0.000092
0.390847
1.1092
false
18/03/2026
52
20
Ch 4-1
Sample
ASAP-0032438-001
OB-00004791-002-001
Cc1cc(NC(=O)N2CCC[C@H](C(N)=O)C2)c2cnn(C)c2c1 |a:11|
0.0001
4,256.22
406.82
0.372564
151.57
0.000088
0.905112
1.11617
false
18/03/2026
53
20
Ch 2-1
Sample
ASAP-0035274-001
OB-00005375-002-001
COc1ccc(NS(C)(=O)=O)cc1NC(=O)N1CCC[C@H](C(N)=O)C1 |a:20|
0.0001
4,118.55
332.31
0
18,500,000
0
0.001
0.804946
false
18/03/2026
53
20
Ch 3-1
Sample
ASAP-0035274-001
OB-00005375-002-001
COc1ccc(NS(C)(=O)=O)cc1NC(=O)N1CCC[C@H](C(N)=O)C1 |a:20|
0.0001
4,003.13
448.216
0
23,600,000
0
0.001
0.97552
false
18/03/2026
53
20
Ch 4-1
Sample
ASAP-0035274-001
OB-00005375-002-001
COc1ccc(NS(C)(=O)=O)cc1NC(=O)N1CCC[C@H](C(N)=O)C1 |a:20|
0.0001
4,089.08
371.229
0
20,100,000
0
0.001
0.730485
false
18/03/2026
54
20
Ch 2-1
Sample
ASAP-0032467-001
OB-00005027-002-001
C[C@H](CNS(=O)(=O)C[C@H](C)c1cccnc1)c1ccc(F)cc1 |&1:1,&2:8|
0.000025
35,678.7
45.1129
0.157811
25.8877
0.000004
0.603604
0.153402
false
18/03/2026
54
20
Ch 3-1
Sample
ASAP-0032467-001
OB-00005027-002-001
C[C@H](CNS(=O)(=O)C[C@H](C)c1cccnc1)c1ccc(F)cc1 |&1:1,&2:8|
0.000025
15,667.9
66.8888
0.386507
21.3916
0.000025
0.582952
0.216016
false
18/03/2026
54
20
Ch 4-1
Sample
ASAP-0032467-001
OB-00005027-002-001
C[C@H](CNS(=O)(=O)C[C@H](C)c1cccnc1)c1ccc(F)cc1 |&1:1,&2:8|
0.000025
16,059.7
46.7723
0.30531
16.0932
0.000019
0.754851
0.159407
false
18/03/2026
55
20
Ch 2-1
Sample
ASAP-0035337-001
OB-00005461-002-001
COc1ccccc1CC(=O)N1CC[C@H](C(N)=O)C12CC2 |&1:14|
0.000025
904.235
992.89
0.062585
96.6
0.000069
1.82896
0.162491
false
18/03/2026
55
20
Ch 3-1
Sample
ASAP-0035337-001
OB-00005461-002-001
COc1ccccc1CC(=O)N1CC[C@H](C(N)=O)C12CC2 |&1:14|
0.000025
41,645.4
34.257
0.070957
40.8176
0.000002
0.408204
0.340932
false
18/03/2026
55
20
Ch 4-1
Sample
ASAP-0035337-001
OB-00005461-002-001
COc1ccccc1CC(=O)N1CC[C@H](C(N)=O)C12CC2 |&1:14|
0.000025
12,439.8
47.1862
0.114515
26.099
0.000009
0.611531
0.268142
false
18/03/2026
58
20
Ch 2-1
Sample
ASAP-0036589-001
OB-00005667-002-001
COc1ccccc1[C@H](C)N1C[C@H](C(N)=O)CCC1=O |&1:8,&2:12|
0.000025
72,416.5
27.7973
0.01104
53.4409
0
0.623205
0.118592
true
18/03/2026
58
20
Ch 3-1
Sample
ASAP-0036589-001
OB-00005667-002-001
COc1ccccc1[C@H](C)N1C[C@H](C(N)=O)CCC1=O |&1:8,&2:12|
0.000025
37,568.7
41.6923
0.010318
71.2372
0
0.887184
0.211516
true
18/03/2026
58
20
Ch 4-1
Sample
ASAP-0036589-001
OB-00005667-002-001
COc1ccccc1[C@H](C)N1C[C@H](C(N)=O)CCC1=O |&1:8,&2:12|
0.000025
32,310.9
35.5136
0.011474
55.6593
0
0.830069
0.214239
true
18/03/2026
60
20
Ch 2-1
Sample
ASAP-0036524-001
OB-00005654-002-001
NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2SC(F)F)C1 |a:3|
0.000025
48,026.5
34.4899
0.044671
47.7455
0.000001
0.328943
0.108942
false
18/03/2026
60
20
Ch 3-1
Sample
ASAP-0036524-001
OB-00005654-002-001
NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2SC(F)F)C1 |a:3|
0.000025
15,700.6
47.6749
0.384997
15.5228
0.000025
1.09352
0.120398
true
18/03/2026
60
20
Ch 4-1
Sample
ASAP-0036524-001
OB-00005654-002-001
NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2SC(F)F)C1 |a:3|
0.000025
16,061.4
43.8168
0.338194
14.8168
0.000021
1.01645
0.128763
true
18/03/2026
61
20
Ch 2-1
Sample
ASAP-0037657-001
OB-00005852-002-001
NC(=O)[C@H]1CCC(=O)N(Cc2cccc(F)c2)C1 |&1:3|
0.000025
46,826
34.6249
0.06606
42.1766
0.000001
0.428501
0.111838
false
18/03/2026
61
20
Ch 3-1
Sample
ASAP-0037657-001
OB-00005852-002-001
NC(=O)[C@H]1CCC(=O)N(Cc2cccc(F)c2)C1 |&1:3|
0.000025
15,713.7
44.0807
0.389441
14.2896
0.000025
0.899386
0.086466
true
18/03/2026
61
20
Ch 4-1
Sample
ASAP-0037657-001
OB-00005852-002-001
NC(=O)[C@H]1CCC(=O)N(Cc2cccc(F)c2)C1 |&1:3|
0.000025
16,384.1
41.9262
0.350273
14.2878
0.000021
1.18656
0.131506
true
18/03/2026
62
20
Ch 2-1
Sample
ASAP-0036489-001
OB-00005660-002-001
CSc1c(F)cccc1NC(=O)N1CCC[C@H](C(N)=O)C1 |a:16|
0.000025
17,619.5
37.8842
0.192652
15.637
0.000011
0.920886
0.117355
true
18/03/2026
62
20
Ch 3-1
Sample
ASAP-0036489-001
OB-00005660-002-001
CSc1c(F)cccc1NC(=O)N1CCC[C@H](C(N)=O)C1 |a:16|
0.000025
15,682.6
38.169
0.384968
12.2883
0.000025
1.05274
0.082347
true
18/03/2026
62
20
Ch 4-1
Sample
ASAP-0036489-001
OB-00005660-002-001
CSc1c(F)cccc1NC(=O)N1CCC[C@H](C(N)=O)C1 |a:16|
0.000025
104,293
27.2667
0.10137
29.0005
0.000001
0.419431
0.128801
false
18/03/2026
63
20
Ch 2-1
Sample
ASAP-0037652-001
OB-00005862-002-001
CSc1ccccc1CC(=O)N1CC[C@H](CC(N)=O)C1 |&1:14|
0.0001
100
12,188
0
40,100,000
0
0.001
0.528614
false
18/03/2026
63
20
Ch 3-1
Sample
ASAP-0037652-001
OB-00005862-002-001
CSc1ccccc1CC(=O)N1CC[C@H](CC(N)=O)C1 |&1:14|
0.0001
100
18,281.4
0
57,100,000
0
0.001
0.768895
false
18/03/2026
63
20
Ch 4-1
Sample
ASAP-0037652-001
OB-00005862-002-001
CSc1ccccc1CC(=O)N1CC[C@H](CC(N)=O)C1 |&1:14|
0.0001
100
7,112.16
0
24,300,000
0
0.001
0.769316
false
18/03/2026
67
20
Ch 2-1
Control
ASAP-0035404-002
OB-00005392-002-001
CSc1ccc(Br)cc1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:16|
0.000005
91,317.1
5.21221
0.198
2.21293
0.000002
29.3129
0.704482
false
18/03/2026
67
20
Ch 3-1
Control
ASAP-0035404-002
OB-00005392-002-001
CSc1ccc(Br)cc1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:16|
0.000005
120,046
4.73184
0.216614
2.27963
0.000002
25.2767
0.495888
false
18/03/2026
67
20
Ch 4-1
Control
ASAP-0035404-002
OB-00005392-002-001
CSc1ccc(Br)cc1CC(=O)N1CCC[C@H](C(N)=O)C1 |a:16|
0.000005
133,437
4.58105
0.207682
2.35159
0.000002
23.8721
0.509193
false
18/03/2026
72
20
Ch 2-1
Sample
ASAP-0038932-001
OB-00006148-003-001
CSc1ccc(Br)cc1CC(=O)N1CCC[C@H](C(N)=O)[C@@H]1C |o1:16,20|
0.0001
4,085.74
166.563
0.400333
57.5342
0.000098
1.19414
0.659569
true
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