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prompt
string
completion
string
split
string
pair_id
string
ranking_query_id
string
ranking_member_index
int64
ranking_candidate_row_count
int64
ranking_candidate_parent_count
int64
retrieval_parent_rank
int64
retrieval_parent_context_index
int64
retrieval_parent_context_count
int64
task_id
string
source_id
string
retrieval_strategy
string
query_record_id
string
retrieval_record_id
string
query_benchmark_row_id
string
retrieval_benchmark_row_id
string
query_molecule_identity_key
string
retrieval_molecule_identity_key
string
query_smiles
string
retrieval_smiles
string
query_condition_group
string
retrieval_condition_group
string
query_condition_scope
string
retrieval_condition_scope
string
query_condition_atoms
list
retrieval_condition_atoms
list
candidate_context_relation
string
query_source_record_count
int64
retrieval_source_record_count
int64
query_agreement_fraction
float64
retrieval_agreement_fraction
float64
query_gold_Y
int64
retrieval_gold_Y
int64
ranking_balance_label
string
query_geometry_value
float64
retrieval_geometry_value
float64
absolute_geometry_difference
float64
calibration_sample_standard_deviation
float64
target_distribution
dict
canonical_endpoint_key
string
assay_concept
string
measurement_kind
string
metadata
dict
absolute_canonical_value_difference
float64
standardized_canonical_value_difference
float64
sd_logistic_similarity
float64
target_train_sample_standard_deviation
float64
target_a
float64
target_b
float64
label_mode
string
binary_label
int64
is_decisive
bool
morgan_tanimoto_similarity
float64
graph_a_position
int64
graph_b_position
int64
graph_offset
int64
representation
string
pair_bucket_key
string
query_parent_id
string
retrieval_parent_id
string
query_scaffold
string
retrieval_scaffold
string
query_evidence
dict
retrieval_evidence
dict
bucket_total_record_count
int64
bucket_train_record_count
int64
bucket_train_parent_count
int64
evaluation_regime
string
calibration_scope
string
logit_geometry_transform
string
query_source_payload_json
string
retrieval_source_payload_json
string
level
string
level_family
string
query_source_row_uid
string
retrieval_source_row_uid
string
upstream_pair_bucket_key
string
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>[Cl-].[Cl-].[Mn+2]</SMILES> - Bioavailability report type: absolute - Comparator: iv - Dose: 6 mg/kg - Extra details: Bioavailability was estimated from the ratio of AUCpo/AUCiv...
(A)
train
498ac2640a93e03a68a982fa7cdcec0dfa07874bb4821e53df07f5ef9cea1223
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:afb471d30bb45990f42a3d523c99237e6ef9a9cfcad420930eaf07125d6ed43e
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:afb471d30bb45990f42a3d523c99237e6ef9a9cfcad420930eaf07125d6ed43e
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
WAEMQWOKJMHJLA-UHFFFAOYSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
[Cl-].[Cl-].[Mn+2]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Comparator=iv", "Dose=6 mg/kg", "Molecule name=Manganese chloride", "Oral exposure mode=oral gavage", "Species or population=male Sprague-Dawley rats" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
13.2
10.2
33.996086
{ "nontransfer": 0.2690093346700442, "transfer": 0.7309906653299558 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
10.2
0.300035
0.730991
33.996086
0.730991
0.269009
query_disjoint_ratio_conflict_gated.v24.2
1
true
0
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
WAEMQWOKJMHJLA-UHFFFAOYSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
parent:WAEMQWOKJMHJLA-UHFFFAOYSA-N
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "13.2%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 13.2, "aggregate_max": 13.2, "aggregate_q1": 13.2, "aggregate_q3": 13....
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":"iv","dose":"6 mg/kg","extra_details":"Bioavailability was estimated from the ratio of AUCpo/AUCiv; the value is also reported as 13.19% in the toxicokinetic parameters table (n = 4 for oral dose studies).","measurement_text":"13.2%","molecule_name":"Manganese chlo...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_2b808d96615f431ca78955c01616d1a9
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccccc3Cl)CC2)C1</SMILES> - Bioavailability report type: absolute - Comparator: vs IV - Dose: 100 mg/kg - Extra details: ...
(A)
train
eef1a5f65082d76407589afbb3dc3387ef2ba96b50851ca0dc36c845d6e1b9dd
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:9969e4ca7332e51628866d0a66fb7391664a64650c48c02f257edf3c5dee14e7
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:9969e4ca7332e51628866d0a66fb7391664a64650c48c02f257edf3c5dee14e7
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
HTXMSBSZASVVFP-OAQYLSRUSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccccc3Cl)CC2)C1
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=100 mg/kg", "Molecule name=YJC-10592", "Species or population=Sprague-Dawley rats" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
2.55
0.45
33.996086
{ "nontransfer": 0.02047963960645538, "transfer": 0.9795203603935446 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
0.45
0.013237
0.97952
33.996086
0.97952
0.02048
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.123894
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
HTXMSBSZASVVFP-OAQYLSRUSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
O=C(CNC(=O)c1ccccc1)NC1CCN(CCN2CCN(C(=O)c3ccccc3)CC2)C1
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "2.55%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 2.55, "aggregate_max": 2.55, "aggregate_q1": 2.55, "aggregate_q3": 2.5...
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"100 mg/kg","extra_details":"The F value was determined using the AUC for a 10 mg/kg intravenous dose.","measurement_text":"2.55%","molecule_name":"YJC-10592","oral_exposure_mode":null,"pmid":"27138286","qualifying_conditions":null,"smiles":"O=C(CNC(...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_3c8ff7dfa8ba45ce88ce6cde5c9b5e8f
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]...
(A)
train
862c89c2cea60acb5551bbccf3e7f77066368f52be5d1bd0c1441f4e4510a738
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:d1f6b48b45e6df2b5659e81b95595931abbec8b3ae48ad0983b10d74bc7b5abd
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:d1f6b48b45e6df2b5659e81b95595931abbec8b3ae48ad0983b10d74bc7b5abd
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
FVFSMBDVZVUETN-BQAOMNQWSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=10 mg/kg", "Molecule name=AST III", "Oral exposure mode=oral administration", "Species or population=rats" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
4.15
1.15
33.996086
{ "nontransfer": 0.02504478865239035, "transfer": 0.9749552113476097 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
1.15
0.033827
0.974955
33.996086
0.974955
0.025045
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.060606
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
FVFSMBDVZVUETN-BQAOMNQWSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
C1CCC(OC2CCCOC2OC2CCC34CC35CCC3C(C6CCCO6)CCC3C5CCC4C2)OC1
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "4.15 ± 0.67%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 4.15, "aggregate_max": 4.15, "aggregate_q1": 4.15, "aggregate_q...
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"10 mg/kg","extra_details":"The result suggests poor absorption and/or strong metabolism in vivo.","measurement_text":"4.15 ± 0.67%","molecule_name":"AST III","oral_exposure_mode":"oral administration","pmid":"26031660","qualifying_conditions":null,"...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_bc40f0ffc58a4863b0c6fbe9398da0b5
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>O=C(/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O</SMILES> - Bioavailability report type: absolute - Comparator: vs i.v. (50 µg/kg) - Dose: 10 mg/kg - Ext...
(A)
train
044d19f05474f6926fa92d456df28650113440f601790be8d149dd37e973ecab
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:d8a14078aa09440a216bbbe0a3d8ea0010c2534498e913fbc0b9227207ff5688
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:d8a14078aa09440a216bbbe0a3d8ea0010c2534498e913fbc0b9227207ff5688
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
YMGFTDKNIWPMGF-UCPJVGPRSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
O=C(/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Comparator=vs i.v. (50 µg/kg)", "Dose=10 mg/kg", "Molecule name=Sal A", "Oral exposure mode=oral", "Species or population=rats" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
0.41
2.59
33.996086
{ "nontransfer": 0.03775513030356381, "transfer": 0.9622448696964362 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
2.59
0.076185
0.962245
33.996086
0.962245
0.037755
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.087379
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
YMGFTDKNIWPMGF-UCPJVGPRSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
O=C(C=Cc1ccccc1C=Cc1ccccc1)OCCc1ccccc1
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "0.41%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 0.41, "aggregate_max": 0.41, "aggregate_q1": 0.41, "aggregate_q3": 0.4...
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":"vs i.v. (50 µg/kg)","dose":"10 mg/kg","extra_details":"Sample size n=12.","measurement_text":"0.41%","molecule_name":"Sal A","oral_exposure_mode":"oral","pmid":"30122142","qualifying_conditions":null,"smiles":"O=C(/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1c...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_653b8849e73e4d61bba7263030a7e1b7
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](CO)O[C@H]1O</SMILES> - Bioavailability report type: absolute - Comparator: vs IV - Dose: 30 mg/kg - Extr...
(A)
train
d0e94ef0aacb81dcb47b59e17684e469726abd9437b64cca889c578996098147
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:dbbd4b9ca3fe9b077ce99440a4d80fea8cd5422af94b6195d968bad6fe8b5468
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:dbbd4b9ca3fe9b077ce99440a4d80fea8cd5422af94b6195d968bad6fe8b5468
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
QLTSDROPCWIKKY-PMCTYKHCSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](CO)O[C@H]1O
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=30 mg/kg", "Molecule name=chitobiose", "Species or population=rats" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
1.8
1.2
33.996086
{ "nontransfer": 0.025406431283967912, "transfer": 0.9745935687160321 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
1.2
0.035298
0.974594
33.996086
0.974594
0.025406
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.032609
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
QLTSDROPCWIKKY-PMCTYKHCSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
C1CCC(OC2CCCOC2)OC1
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "1.8±1.1%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 1.8, "aggregate_max": 1.8, "aggregate_q1": 1.8, "aggregate_q3": 1.8...
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"30 mg/kg","extra_details":"Value expressed as mean±S.D. of 4-7 experiments; F0-4h refers to bioavailability with respect to time from 0 to 4 h.","measurement_text":"1.8±1.1%","molecule_name":"chitobiose","oral_exposure_mode":null,"pmid":"15744088","...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_97353918cf614c6cb2c3560c297605e9
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C...
(A)
train
1e73da53d89bbcf3b48037be55351084d896fdc1396c62c58bb04f5b9a4072b7
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:5679f1268b5624aab5fff0c32ec4d3d5fe98a467f5f10fcfca36f90bd6537956
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:5679f1268b5624aab5fff0c32ec4d3d5fe98a467f5f10fcfca36f90bd6537956
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
GDWZHKUZAQTAST-JSGMXAAPSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=30 mg/kg", "Molecule name=29", "Oral exposure mode=PO", "Species or population=rats" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
10.7
7.7
33.996086
{ "nontransfer": 0.14994488673149786, "transfer": 0.8500551132685021 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
7.7
0.226497
0.850055
33.996086
0.850055
0.149945
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.111765
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
GDWZHKUZAQTAST-JSGMXAAPSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
O=C1CC(OC2CCC(OC(=O)CCOCCOCCNc3ccc4c(c3)c(=O)ccn4C3CC3)CO2)CC(OC2CCCCO2)CCCCNCCCCO1
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "10.7 ± 5.0", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 10.7, "aggregate_max": 10.7, "aggregate_q1": 10.7, "aggregate_q3"...
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"30 mg/kg","extra_details":"The reported value is the mean ± SD.","measurement_text":"10.7 ± 5.0","molecule_name":"29","oral_exposure_mode":"PO","pmid":"21600677","qualifying_conditions":null,"smiles":"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_8e06b4d30a09456981a50c2b1eaf0a86
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1</SMILES> - Bioavailability report type: absolute - Comparator: vs IV - Dose: 1200 µg - Extra details: Geom...
(A)
train
9e00f6c4fe93062e99a14bf25829f03f1ac8c45942bedd167bc610bdc74b350b
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:16624259649fa31f0fe70daca4ef143bc7211e1777ce47e134cf487fd9a89230
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:16624259649fa31f0fe70daca4ef143bc7211e1777ce47e134cf487fd9a89230
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
FCNQMDSJHADDFT-WNSKOXEYSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=1200 µg", "Molecule name=AZD5423", "Oral exposure mode=po" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
4.4
1.4
33.996086
{ "nontransfer": 0.02690452044633651, "transfer": 0.9730954795536635 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
1.4
0.041181
0.973095
33.996086
0.973095
0.026905
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.138889
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
FCNQMDSJHADDFT-WNSKOXEYSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
c1ccc(COc2ccc3c(cnn3-c3ccccc3)c2)cc1
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "4.4 (20)%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 4.4, "aggregate_max": 4.4, "aggregate_q1": 4.4, "aggregate_q3": 4....
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"1200 µg","extra_details":"Geometric Mean (CV%); calculated using Non-Compartmental Analysis (NCA) for Study B.","measurement_text":"4.4 (20)%","molecule_name":"AZD5423","oral_exposure_mode":"po","pmid":"28281196","qualifying_conditions":null,"smiles...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_18f616c03cb54ca7ab9b85c2a902bf76
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>CCc1nnc([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)n1CC</SMILES> - Bioavailability report type: absolute - Comparator: vs IV - Dose: 3 mg/kg - Extra details: Clearance was 38 mL/min/kg. Fo...
(A)
train
6c106060eb233bbb8024315c546b35376306d7d076ee5e9a060792d2a136d710
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:9189d570f29ec027f5640af569b2dcef66ef7255303a779c8342310d52f60648
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:9189d570f29ec027f5640af569b2dcef66ef7255303a779c8342310d52f60648
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
DCEHBSNHFUVPFD-SNVBAGLBSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
CCc1nnc([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)n1CC
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=3 mg/kg", "Molecule name=33", "Species or population=rat" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
11
8
33.996086
{ "nontransfer": 0.16154354283543748, "transfer": 0.8384564571645625 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
8
0.235321
0.838456
33.996086
0.838456
0.161544
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.155556
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
DCEHBSNHFUVPFD-SNVBAGLBSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
O=S(=O)(NCc1nnc[nH]1)c1ccccc1
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "11%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 11, "aggregate_max": 11, "aggregate_q1": 11, "aggregate_q3": 11 }
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"3 mg/kg","extra_details":"Clearance was 38 mL/min/kg. For the 3 mg/kg oral dose, AUC was 2.7 µM*h and Cmax was 1.6 µM. The comparator IV dose was 1 mg/kg.","measurement_text":"11%","molecule_name":"33","oral_exposure_mode":null,"pmid":"25890801","qu...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_d3388228056749acb135054fee7da229
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12</SMILES> - Bioavailability report type: absolute - Dose: 20 mg/kg - Extra details: Reported in compa...
(A)
train
b7103d191e932b0fe593b508c09a093d88a2c67c4e11f94b74e6000af15de1ca
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:1d001f5013534baf87c0b41ed641d34027462cd4a50dc611006e578bfb31a096
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:1d001f5013534baf87c0b41ed641d34027462cd4a50dc611006e578bfb31a096
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
HKEAFJYKMMKDOR-VPRICQMDSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Dose=20 mg/kg", "Molecule name=Puerarin", "Oral exposure mode=microemulsion (ME)", "Species or population=fasted rabbits" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
13.54
10.54
33.996086
{ "nontransfer": 0.289123846664851, "transfer": 0.710876153335149 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
10.54
0.310036
0.710876
33.996086
0.710876
0.289124
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.1
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
HKEAFJYKMMKDOR-VPRICQMDSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "13.54%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 13.54, "aggregate_max": 13.54, "aggregate_q1": 13.54, "aggregate_q3":...
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":null,"dose":"20 mg/kg","extra_details":"Reported in comparison to nasal administration (5 mg/kg) which showed 34.58% absolute bioavailability.","measurement_text":"13.54%","molecule_name":"Puerarin","oral_exposure_mode":"microemulsion (ME)","pmid":"20862776","quali...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_d6a64ab36e384c6792acb66b7f17401c
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12</SMILES> - Bioavailability report type: absolute - Comparator: iv 3.6 mg/kg - Dose: 7.1 mg/kg - Extra details: Sample s...
(A)
train
2356ed89e2f2d43ee9b4f8e6e0359a3ebe32c22d31c95ddc7eaab91a6824b071
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:ed7e1b543655a21ce5b0e97f05f8da712020899ceac3926aab33b90fa8861e59
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:ed7e1b543655a21ce5b0e97f05f8da712020899ceac3926aab33b90fa8861e59
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
UXZATHOFDZQOMY-UHFFFAOYSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Comparator=iv 3.6 mg/kg", "Dose=7.1 mg/kg", "Molecule name=14k", "Oral exposure mode=po", "Species or population=Mouse" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
1
2
33.996086
{ "nontransfer": 0.03193189825809195, "transfer": 0.968068101741908 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
2
0.05883
0.968068
33.996086
0.968068
0.031932
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.150943
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
UXZATHOFDZQOMY-UHFFFAOYSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
c1ccc(Nc2nc3ccccc3c3cnc(NC4CC4)nc23)cc1
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "1%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 1, "aggregate_max": 1, "aggregate_q1": 1, "aggregate_q3": 1 }
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":"iv 3.6 mg/kg","dose":"7.1 mg/kg","extra_details":"Sample size n=3; po Cmax = 28 ng/mL; po AUC = 54 ng·h/mL.","measurement_text":"1%","molecule_name":"14k","oral_exposure_mode":"po","pmid":"21316963","qualifying_conditions":null,"smiles":"O=C(O)c1ccc2c(c1)nc(Nc1ccc...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_b39ee5a3524f45acabe537f6000e10d4
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCNC(=O)CCCNc3ccnc4cc(Cl)ccc34)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)...
(A)
train
06117d16013edfc25b3a51b5eb43499126939b23a9d45dbd4ae36c4d5355bf8d
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:6a1397de195845c5ccc5783b81903dd20130c18d9191ecb5446c433ecdb94b2d
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:6a1397de195845c5ccc5783b81903dd20130c18d9191ecb5446c433ecdb94b2d
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
QKOSEVHGBDPNKZ-QYHWOGKCSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCNC(=O)CCCNc3ccnc4cc(Cl)ccc34)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Comparator=vs intravenous", "Dose=12.5 mg/kg", "Molecule name=12", "Oral exposure mode=oral gavage", "Species or population=CD-1 mice" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
5
2
33.996086
{ "nontransfer": 0.03193189825809195, "transfer": 0.968068101741908 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
2
0.05883
0.968068
33.996086
0.968068
0.031932
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.12963
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
QKOSEVHGBDPNKZ-QYHWOGKCSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
O=C(CCCNc1ccnc2ccccc12)NCCCNC1CCOC(OC2CCCCNCCCCOC(=O)CC(OC3CCCCO3)C2)C1
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "5%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 5, "aggregate_max": 5, "aggregate_q1": 5, "aggregate_q3": 5 }
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":"vs intravenous","dose":"12.5 mg/kg","extra_details":"The authors described the oral bioavailability as low, suggesting it may be due to low absorption from the intestine.","measurement_text":"5%","molecule_name":"12","oral_exposure_mode":"oral gavage","pmid":"2232...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_a09a89ab8a9343c1b1063b4cb3ebbb4a
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>COC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1</SMILES> - Bioavailability report type: absolute - Comparator: vs IV - Dose: 3 mg/kg - Extra details: I...
(A)
train
8f3f3d558482d56be36076da12806aa26c2159fde32ca0dd26d0440800a79c60
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:4fdf54a6c8458e8a88eab7d3daf7ef6e89dadd4fa0f69cd33072de218198e31a
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:4fdf54a6c8458e8a88eab7d3daf7ef6e89dadd4fa0f69cd33072de218198e31a
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
AIWPMGMGPHDOPW-SECBINFHSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
COC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=3 mg/kg", "Molecule name=2m", "Species or population=Rhesus monkeys" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
12
9
33.996086
{ "nontransfer": 0.20543968358865838, "transfer": 0.7945603164113416 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
9
0.264736
0.79456
33.996086
0.79456
0.20544
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.138889
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
AIWPMGMGPHDOPW-SECBINFHSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
O=C(NCc1ccc(-c2ccccc2)cn1)C1CC1
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "12%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 12, "aggregate_max": 12, "aggregate_q1": 12, "aggregate_q3": 12 }
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"3 mg/kg","extra_details":"IV dose = 1 mg/kg; n = 2","measurement_text":"12%","molecule_name":"2m","oral_exposure_mode":null,"pmid":"17482459","qualifying_conditions":null,"smiles":"COC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_3f83a28b1a3b4165ab6dac4a1eb17114
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>COc1cc(NC(C)CCCNC(C)=C2CCOC2=O)c2ncccc2c1</SMILES> - Bioavailability report type: absolute - Extra details: Low bioavailability attributed to high instability of BQ at acidic pH...
(A)
train
4ee85eb6aeb8e9862cab9d3d0a55241bf510b6f59c43c9df42216631b4527ea9
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:fc544cb9ab50b2813a50622e6d4f9a1e48abe64df218d4dd9706a76ece866b14
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:fc544cb9ab50b2813a50622e6d4f9a1e48abe64df218d4dd9706a76ece866b14
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
ADCOUXIGWFEYJP-UHFFFAOYSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
COc1cc(NC(C)CCCNC(C)=C2CCOC2=O)c2ncccc2c1
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Molecule name=3-[1-[4-[(6-methoxy-8-quinolinyl) amino] pentylamino] ethylidene] dihydro-2 (3 H) furanone", "Oral exposure mode=oral administration", "Species or population=monkeys" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
12
9
33.996086
{ "nontransfer": 0.20543968358865838, "transfer": 0.7945603164113416 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
9
0.264736
0.79456
33.996086
0.79456
0.20544
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.150943
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
ADCOUXIGWFEYJP-UHFFFAOYSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
O=C1OCCC1=CNCCCCNc1cccc2cccnc12
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "12%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 12, "aggregate_max": 12, "aggregate_q1": 12, "aggregate_q3": 12 }
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":null,"dose":null,"extra_details":"Low bioavailability attributed to high instability of BQ at acidic pH.","measurement_text":"12%","molecule_name":"3-[1-[4-[(6-methoxy-8-quinolinyl) amino] pentylamino] ethylidene] dihydro-2 (3 H) furanone","oral_exposure_mode":"ora...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_3e9c59dd396b4a5eb6dd532257fde119
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO</SMILES> - Bioavailability report type: absolute - Comparator: vs iv 3 mg/kg - Dose: 60 mg/kg - Extra details: Sample size n = 6. - Known source ...
(A)
train
3b8038c435b33d1d91289968f29464e5a249029a86d5aab51b12a99236d68374
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:a187c100f2e77c8f9a34d918740b1fea48c5040e9b9ba839a9a65c3185d060de
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:a187c100f2e77c8f9a34d918740b1fea48c5040e9b9ba839a9a65c3185d060de
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
REZQBEBOWJAQKS-UHFFFAOYSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Comparator=vs iv 3 mg/kg", "Dose=60 mg/kg", "Molecule name=1-Triacontanol", "Oral exposure mode=ig", "Species or population=rats" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
1.45
1.55
33.996086
{ "nontransfer": 0.02808411465573457, "transfer": 0.9719158853442654 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
1.55
0.045593
0.971916
33.996086
0.971916
0.028084
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.055556
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
REZQBEBOWJAQKS-UHFFFAOYSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
parent:REZQBEBOWJAQKS-UHFFFAOYSA-N
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "1.45 ± 0.73%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 1.45, "aggregate_max": 1.45, "aggregate_q1": 1.45, "aggregate_q...
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":"vs iv 3 mg/kg","dose":"60 mg/kg","extra_details":"Sample size n = 6.","measurement_text":"1.45 ± 0.73%","molecule_name":"1-Triacontanol","oral_exposure_mode":"ig","pmid":"25080280","qualifying_conditions":null,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO","source_smi...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_81143fcabfbe48b9925a398f713f5008
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)O</SMILES> - Bioavailability report type: absolute - Comparator: vs IV - Dose: 10 mg/kg - Extra details: Plasma...
(A)
train
bd7d62099a0617ce8dde43751a328969f57bced50952c3ffa706bccbd00a4bfd
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:69d88788ba35ac56144c6152455be4142beace567ea4cbb53ea43968d128e30a
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:69d88788ba35ac56144c6152455be4142beace567ea4cbb53ea43968d128e30a
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
LFAGGDAZZKUVKO-JAGWWQSPSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)O
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=10 mg/kg", "Molecule name=5", "Species or population=fasting rats" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
10.9
7.9
33.996086
{ "nontransfer": 0.15759889853293396, "transfer": 0.842401101467066 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
7.9
0.23238
0.842401
33.996086
0.842401
0.157599
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.10101
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
LFAGGDAZZKUVKO-JAGWWQSPSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
c1ccc(COC2CC3CC3C2)cc1
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "10.9%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 10.9, "aggregate_max": 10.9, "aggregate_q1": 10.9, "aggregate_q3": 10....
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"10 mg/kg","extra_details":"Plasma concentration reached a maximum level (Cmax) of 2.5 µM at 2.7 h, with an AUCinf of 16.6 µM h.","measurement_text":"10.9%","molecule_name":"5","oral_exposure_mode":null,"pmid":"16487713","qualifying_conditions":null,...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_0ebbc32c596a4f5da52deb4d40fd169b
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>CC1(C)C2CCC1(C)C(O)C2.CC1(C)C2CCC1(C)C(O)C2</SMILES> - Bioavailability report type: absolute - Comparator: vs IV (5 mg borneol+isoborneol/kg) - Dose: 20 mg borneol+isoborneol/kg...
(A)
train
48a2660e72600b063fda53f52f20768521005e7efdc39a05c69e28d6af4a6b3c
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:3e56fd876fbf5f6880efe8e7e6044219e0d3cd2fc4f955cbde01e7fae7235a83
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:3e56fd876fbf5f6880efe8e7e6044219e0d3cd2fc4f955cbde01e7fae7235a83
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
DTGKSKDOIYIVQL-UHFFFAOYSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
CC1(C)C2CCC1(C)C(O)C2.CC1(C)C2CCC1(C)C(O)C2
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Comparator=vs IV (5 mg borneol+isoborneol/kg)", "Dose=20 mg borneol+isoborneol/kg", "Molecule name=Borneol", "Oral exposure mode=Synthetic Bingpian", "Species or population=rats" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
12.7
9.7
33.996086
{ "nontransfer": 0.24108680205534727, "transfer": 0.7589131979446527 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
9.7
0.285327
0.758913
33.996086
0.758913
0.241087
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.05
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
DTGKSKDOIYIVQL-UHFFFAOYSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
C1CC2CCC1C2
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "12.7±1.1%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 12.7, "aggregate_max": 12.7, "aggregate_q1": 12.7, "aggregate_q3":...
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":"vs IV (5 mg borneol+isoborneol/kg)","dose":"20 mg borneol+isoborneol/kg","extra_details":"Data extracted from pharmacokinetic table.","measurement_text":"12.7±1.1%","molecule_name":"Borneol","oral_exposure_mode":"Synthetic Bingpian","pmid":"23974515","qualifying_c...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_8c4748c469db4b439e2bccdde7a93bce
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>C=C[C@H]1OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C=C</SMILES> - Bioavailability report type: absolute - Comparator: vs IV - Dose: 10 mg/kg - Extra details: Reported as ...
(A)
train
74552c31b647be0736c9d60ec364978102aa0394d34eebc271cc889c424374fd
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:fb74061fc488b18976bf93e59e25ec07468db3eae015ddea8a8d14f77a1ea0d3
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:fb74061fc488b18976bf93e59e25ec07468db3eae015ddea8a8d14f77a1ea0d3
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
HIFFKGJSNMEMDS-VSKRKVRLSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
C=C[C@H]1OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C=C
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=10 mg/kg", "Molecule name=28", "Oral exposure mode=PO", "Species or population=mice" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
14.3
11.3
33.996086
{ "nontransfer": 0.33713499019419313, "transfer": 0.6628650098058069 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
11.3
0.332391
0.662865
33.996086
0.662865
0.337135
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.098039
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
HIFFKGJSNMEMDS-VSKRKVRLSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
C1=C2CCC3(OCCO3)C2Cc2cnn(-c3ccccc3)c21
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "14.3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 14.3, "aggregate_max": 14.3, "aggregate_q1": 14.3, "aggregate_q3": 14....
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"10 mg/kg","extra_details":"Reported as 14% in text; clearance was 114 mL/min/kg and half life was 2.3 h.","measurement_text":"14.3%","molecule_name":"28","oral_exposure_mode":"PO","pmid":"15911283","qualifying_conditions":null,"smiles":"C=C[C@H]1OC2...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_c963b574ee5b4f28828b94ef7dee9f93
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>COc1ccc(-c2c3c(c(OC)c4cc5c(cc24)OCO5)COC3=O)cc1OC</SMILES> - Bioavailability report type: absolute - Comparator: intravenous - Dose: 1.80 mg/kg - Extra details: Elimination half...
(A)
train
d23456d8c3bcde3cf1d42a9f5d8615e2fc788a4c1883b94eedf78b4fecb0bd7f
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:de10df5e08bdb0b8bf554805a52dd0a9fbd8c071872284e8e0f6890933141a24
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:de10df5e08bdb0b8bf554805a52dd0a9fbd8c071872284e8e0f6890933141a24
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
SFPLCCUNXOBTQY-UHFFFAOYSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
COc1ccc(-c2c3c(c(OC)c4cc5c(cc24)OCO5)COC3=O)cc1OC
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Comparator=intravenous", "Dose=1.80 mg/kg", "Molecule name=Chinensinaphthol methyl ether", "Species or population=rats" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
3.2
0.2
33.996086
{ "nontransfer": 0.019055320759536976, "transfer": 0.980944679240463 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
0.2
0.005883
0.980945
33.996086
0.980945
0.019055
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.092784
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
SFPLCCUNXOBTQY-UHFFFAOYSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
O=C1OCc2cc3cc4c(cc3c(-c3ccccc3)c21)OCO4
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "3.2 ± 0.2%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3.2, "aggregate_max": 3.2, "aggregate_q1": 3.2, "aggregate_q3": 3...
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":"intravenous","dose":"1.80 mg/kg","extra_details":"Elimination half-life (t1/2) value was 2.4 ± 0.8 h; the value suggests poor absorption and/or strong metabolism in vivo.","measurement_text":"3.2 ± 0.2%","molecule_name":"Chinensinaphthol methyl ether","oral_exposu...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_1826982065f042188ba1e166b3380c6c
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(C(N)=O)c2c(N)ncnc21</SMILES> - Bioavailability report type: absolute - Comparator: vs IV - Dose: 25 mg/kg - Known source measurement: 1...
(A)
train
f8b5798c4d4093fd14812a6bc0e09bedbd415c33bd07bbea6f7ac9f2797fba24
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:eb40f3cd175ba5e41ae52442aa0f08347fca14ecc55ce704a1100a1b1cd234d6
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:eb40f3cd175ba5e41ae52442aa0f08347fca14ecc55ce704a1100a1b1cd234d6
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
HRAYXWGUYHJDEA-MVNCPAOLSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(C(N)=O)c2c(N)ncnc21
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=25 mg/kg", "Molecule name=NITD449", "Oral exposure mode=solution (0.1 N HCl and 100 mM citrate buffer, pH 3.5)", "Species or population=female CD-1 mice" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
1
2
33.996086
{ "nontransfer": 0.03193189825809195, "transfer": 0.968068101741908 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
2
0.05883
0.968068
33.996086
0.968068
0.031932
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.096154
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
HRAYXWGUYHJDEA-MVNCPAOLSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
c1ncc2ccn(C3CCCO3)c2n1
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "1%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 1, "aggregate_max": 1, "aggregate_q1": 1, "aggregate_q3": 1 }
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"25 mg/kg","extra_details":null,"measurement_text":"1%","molecule_name":"NITD449","oral_exposure_mode":"solution (0.1 N HCl and 100 mM citrate buffer, pH 3.5)","pmid":"20516277","qualifying_conditions":null,"smiles":"C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_65c2fff671b04f50af880ee598d2a2d4
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O</SMILES> - Bioavailability report type: absolute - Dose: 500 mg/kg - Extra details: bioavailability of curcumin in rat plasma -...
(A)
train
6fabaf0e2fd0b50598d79841fde0eda686fbc3d452b3261c6d164ae07c1a2ec0
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:35b36e7d3152a8e936bc4afd2e5b2f60384bff48536f9c0b771300764e793388
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:35b36e7d3152a8e936bc4afd2e5b2f60384bff48536f9c0b771300764e793388
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
VFLDPWHFBUODDF-FCXRPNKRSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Dose=500 mg/kg", "Molecule name=Curcumin", "Oral exposure mode=p.o.", "Species or population=freely moving rats" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
1
2
33.996086
{ "nontransfer": 0.03193189825809195, "transfer": 0.968068101741908 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
2
0.05883
0.968068
33.996086
0.968068
0.031932
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.119048
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
VFLDPWHFBUODDF-FCXRPNKRSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
O=C(C=Cc1ccccc1)CC(=O)C=Cc1ccccc1
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "1%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 1, "aggregate_max": 1, "aggregate_q1": 1, "aggregate_q3": 1 }
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":null,"dose":"500 mg/kg","extra_details":"bioavailability of curcumin in rat plasma","measurement_text":"1%","molecule_name":"Curcumin","oral_exposure_mode":"p.o.","pmid":"24520218","qualifying_conditions":null,"smiles":"COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)c...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_8f8d48afdc4f4d8f8e97ffcceaf30a0b
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3</SMILES> - Bioavailability report type: absolute - Extra details: The low bioavailability in monkeys may be due to...
(A)
train
2d5485afdb806d040caf563b8e5a556e18ab32942b693b88eea4e78ffa4e59dd
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:47cd259775e0f54e1c8910485b87c883217676dd66a6267dada1f2c83d80e974
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:47cd259775e0f54e1c8910485b87c883217676dd66a6267dada1f2c83d80e974
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
NXFFJDQHYLNEJK-CYBMUJFWSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Molecule name=MK-0524", "Species or population=monkeys" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
8
5
33.996086
{ "nontransfer": 0.07383343232074302, "transfer": 0.926166567679257 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
5
0.147076
0.926167
33.996086
0.926167
0.073833
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.12381
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
NXFFJDQHYLNEJK-CYBMUJFWSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
c1ccc(Cn2c3c(c4ccccc42)CCC3)cc1
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "~8%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 8, "aggregate_max": 8, "aggregate_q1": 8, "aggregate_q3": 8 }
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":null,"dose":null,"extra_details":"The low bioavailability in monkeys may be due to high propensity of acyl glucuronidation via first-pass metabolism.","measurement_text":"~8%","molecule_name":"MK-0524","oral_exposure_mode":null,"pmid":"17523054","qualifying_conditi...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_6cbebba1cd0c476aa352f3a7eb29863f
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
You are comparing two experiments selected from similar assays. The experimental details may differ. Experiment A (known measurement) <SMILES>O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12</SMILES> - Bioavailability report type: absolute - Comparator: vs IV - Dose: 100 mg/kg - Extra...
(A)
train
7c579682465a053ab7a41c53546baa809fba048d6eb023db8db89862f2da4435
-1
null
-1
null
null
null
bioavailability_ma
hf_bioavailability
minority_first_separate_family_caps_repair_binary_75_25.v24.2
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:260bac9b8b627f0f4b6784e64f25fda95ae18c103e55a066d258c83a5d79f6f4
bioavailability_ma:d816250653f621b7d70a49ee3ab8fa153d0ea3b5b21eff2f9fe56ba638398c1f
bioavailability_ma:260bac9b8b627f0f4b6784e64f25fda95ae18c103e55a066d258c83a5d79f6f4
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
OVSQVDMCBVZWGM-DTGCRPNFSA-N
CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1cc(C)cnc1C
O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
exact_v10_pair_bucket_and_level
exact_v10_pair_bucket_and_level
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=5 mg/kg", "Molecule name=61", "Oral exposure mode=5% DMSO/95%PEG400 formulation", "Species or population=rat" ]
[ "Bioavailability report type=absolute", "Comparator=vs IV", "Dose=100 mg/kg", "Molecule name=hyperin", "Species or population=mice" ]
same_exact_v10_pair_bucket_and_level
1
1
null
null
null
null
near
3
1.2
1.8
33.996086
{ "nontransfer": 0.0301625531434081, "transfer": 0.9698374468565919 }
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
L2
continuous
{ "calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523", "groups": { "assay_concept": "L2", "measurement_kind": "continuous", "query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"%\",\"__unknown__\",\"absolute\",\"direct\",\"no_reported_external...
1.8
0.052947
0.969837
33.996086
0.969837
0.030163
query_disjoint_ratio_conflict_gated.v24.2
1
true
0.084112
-1
-1
-1
hf_bioavailability
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"]
ZTZDBBLXAQRDRC-FDUHJNRSSA-N
OVSQVDMCBVZWGM-DTGCRPNFSA-N
O=C1CN(Cc2cccnc2)C(=O)C(C2Cc3ccccc3C2)N1
O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12
{ "aggregation_method": "individual_record", "display_measurement_text": "3%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 3, "aggregate_max": 3, "aggregate_q1": 3, "aggregate_q3": 3 }
{ "aggregation_method": "individual_record", "display_measurement_text": "1.2%", "display_unit_text": "", "display_transform_id": "source_native", "source_record_count": 1, "deduplicated_source_record_count": 1, "aggregate_min": 1.2, "aggregate_max": 1.2, "aggregate_q1": 1.2, "aggregate_q3": 1.2 }
15,437
14,582
6,829
id
train_and_validation_exact_bucket.v24
identity
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)...
{"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"100 mg/kg","extra_details":"The summary table in paragraph 59 lists the bioavailability (F %) for hyperin (p.o.) as 1.1%.","measurement_text":"1.2%","molecule_name":"hyperin","oral_exposure_mode":null,"pmid":"26588877","qualifying_conditions":null,"...
L2
nondirect_oral_bioavailability
sr_e519a739a1614f2e87c85ea1ad51cf36
sr_9e6a02b95ca0471085ab62ee60e49b8b
["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition"]
End of preview. Expand in Data Studio

Oral V24.1 (consolidated)

Canonical consolidated release, superseding the local intermediate builds at artifacts/v24_1 and artifacts/oral_v24_2. Those paths are retained only as frozen provenance and reusable build inputs, not active release alternatives.

Training, conflict exclusions, geometry, eligibility, empirical targets and reference pools are byte-preserved from the verified intermediate training build. Internal v24.2 training/target identifiers identify that unchanged component; they are not the release version. Release manifests identify this as v24.1.

Each L2-L6 validation and test panel targets 500 queries total. Cover buckets first, then add queries in equal bucket rounds, unused parents first within each bucket, then other distinct records. All ordering uses fixed identity hashes, not labels, values or training support. ID references are up to 50; OOD 8-10. OOD shares the total query budget; exhaustive OOD-parent selection is superseded. Validation and test membership and training parent/scaffold separation stay fixed. Test measurements still participate in the inherited variance eligibility gate, not training target fitting. No new model evaluation or remote publication.

Level: L2

Pair counts: {'train': 2101987, 'validation_ranking': 23154, 'test_ranking': 22628}

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