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.v25 | 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.v25 | 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.v25 | 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>CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C</SMILES>
- Bioavailability report type: absolute
- Comparator: vs IV
- Dose: 25, 50, 100 mg/kg
- Extra details: Predicted value obtain... | (A) | train | 2eb3729def602683c3586dc1f6af700856738018f6e8c848f02d582f40569815 | -1 | null | -1 | null | null | null | bioavailability_ma | hf_bioavailability | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:9561c5fd54dbdd6b78d1cc7df79135dd467d8e1c58fb083f8ed0d15ec84f901f | bioavailability_ma:757ce8164c23514b2a63829448a7038ebc7fa3604b69dd763a4e1aa091b89a93 | bioavailability_ma:9561c5fd54dbdd6b78d1cc7df79135dd467d8e1c58fb083f8ed0d15ec84f901f | bioavailability_ma:757ce8164c23514b2a63829448a7038ebc7fa3604b69dd763a4e1aa091b89a93 | TYZROVQLWOKYKF-ZDUSSCGKSA-N | UVTNFZQICZKOEM-UHFFFAOYSA-N | CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 | CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)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=IV",
"Dose=600 mg",
"Molecule name=linezolid",
"Oral exposure mode=oral"
] | [
"Bioavailability report type=absolute",
"Comparator=vs IV",
"Dose=25, 50, 100 mg/kg",
"Molecule name=Disopyramide",
"Species or population=rats"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 100 | 96.6 | 3.4 | 33.996086 | {
"nontransfer": 0.04743107464394758,
"transfer": 0.9525689253560524
} | ["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... | 3.4 | 0.100012 | 0.952569 | 33.996086 | 0.952569 | 0.047431 | query_disjoint_ratio_conflict_gated.v25 | 1 | true | 0.096386 | -1 | -1 | -1 | hf_bioavailability | ["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"] | TYZROVQLWOKYKF-ZDUSSCGKSA-N | UVTNFZQICZKOEM-UHFFFAOYSA-N | O=C1OCCN1c1ccc(N2CCOCC2)cc1 | c1ccc(Cc2ccccn2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "approximately 100%",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 100,
"aggregate_max": 100,
"aggregate_q1": 100,
"aggregat... | {
"aggregation_method": "individual_record",
"display_measurement_text": "96.6%",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 96.6,
"aggregate_max": 96.6,
"aggregate_q1": 96.6,
"aggregate_q3": 96.... | 15,437 | 14,582 | 6,829 | id | train_and_validation_exact_bucket.v24 | identity | {"bioavailability_report_type":"absolute","comparator":"IV","dose":"600 mg","extra_details":"Oral and IV formulations can be interchanged without dose adjustment.","measurement_text":"approximately 100%","molecule_name":"linezolid","oral_exposure_mode":"oral","pmid":"20055750","qualifying_conditions":null,"smiles":"CC(... | {"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"25, 50, 100 mg/kg","extra_details":"Predicted value obtained from simulation and pharmacological data.","measurement_text":"96.6%","molecule_name":"Disopyramide","oral_exposure_mode":null,"pmid":"11085367","qualifying_conditions":null,"smiles":"CC(C... | L2 | nondirect_oral_bioavailability | sr_5a2added56b14dd88da46f4376b27a5e | sr_7b2980818e534586a42fc858efae2072 | ["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>Cn1cncc1C(OCc1ccc(C#N)cc1C(=O)Nc1ccccc1)c1ccc(C#N)cc1</SMILES>
- Bioavailability report type: absolute
- Comparator: vs IV
- Dose: 1 mg/kg
- Extra details: Four animals used, cr... | (A) | train | 94734ecdc08e0b237c5323bc18b07a998ec80174f5ca1ea16baeb7e82be924b1 | -1 | null | -1 | null | null | null | bioavailability_ma | hf_bioavailability | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:9561c5fd54dbdd6b78d1cc7df79135dd467d8e1c58fb083f8ed0d15ec84f901f | bioavailability_ma:6d093e8cbbe90611c1fbe40ef944cdb00c78516cd1f784841cf52e08d24703e2 | bioavailability_ma:9561c5fd54dbdd6b78d1cc7df79135dd467d8e1c58fb083f8ed0d15ec84f901f | bioavailability_ma:6d093e8cbbe90611c1fbe40ef944cdb00c78516cd1f784841cf52e08d24703e2 | TYZROVQLWOKYKF-ZDUSSCGKSA-N | QPSAUOPJRGVDPC-UHFFFAOYSA-N | CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 | Cn1cncc1C(OCc1ccc(C#N)cc1C(=O)Nc1ccccc1)c1ccc(C#N)cc1 | ["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=IV",
"Dose=600 mg",
"Molecule name=linezolid",
"Oral exposure mode=oral"
] | [
"Bioavailability report type=absolute",
"Comparator=vs IV",
"Dose=1 mg/kg",
"Molecule name=64",
"Oral exposure mode=oral",
"Species or population=dog"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 100 | 96 | 4 | 33.996086 | {
"nontransfer": 0.056073024075147804,
"transfer": 0.9439269759248522
} | ["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... | 4 | 0.117661 | 0.943927 | 33.996086 | 0.943927 | 0.056073 | query_disjoint_ratio_conflict_gated.v25 | 1 | true | 0.113402 | -1 | -1 | -1 | hf_bioavailability | ["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"] | TYZROVQLWOKYKF-ZDUSSCGKSA-N | QPSAUOPJRGVDPC-UHFFFAOYSA-N | O=C1OCCN1c1ccc(N2CCOCC2)cc1 | O=C(Nc1ccccc1)c1ccccc1COC(c1ccccc1)c1cnc[nH]1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "approximately 100%",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 100,
"aggregate_max": 100,
"aggregate_q1": 100,
"aggregat... | {
"aggregation_method": "individual_record",
"display_measurement_text": "96%",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 96,
"aggregate_max": 96,
"aggregate_q1": 96,
"aggregate_q3": 96
} | 15,437 | 14,582 | 6,829 | id | train_and_validation_exact_bucket.v24 | identity | {"bioavailability_report_type":"absolute","comparator":"IV","dose":"600 mg","extra_details":"Oral and IV formulations can be interchanged without dose adjustment.","measurement_text":"approximately 100%","molecule_name":"linezolid","oral_exposure_mode":"oral","pmid":"20055750","qualifying_conditions":null,"smiles":"CC(... | {"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"1 mg/kg","extra_details":"Four animals used, cross-over fashion; average of the animals.","measurement_text":"96%","molecule_name":"64","oral_exposure_mode":"oral","pmid":"14736242","qualifying_conditions":null,"smiles":"Cn1cncc1C(OCc1ccc(C#N)cc1C(=... | L2 | nondirect_oral_bioavailability | sr_5a2added56b14dd88da46f4376b27a5e | sr_b04d3dceb59c4e1a9b9f415537e8ccf9 | ["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>CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1</SMILES>
- Bioavailability report type: absolute
- Comparator: ponesimod
- Extra details: Value provided in comparison to ponesimod.
- Known sourc... | (A) | train | 8b62f7caba231de5311d7c4d567505b3a4d5ae1c43d98e8644f41ee677987ca0 | -1 | null | -1 | null | null | null | bioavailability_ma | hf_bioavailability | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:9561c5fd54dbdd6b78d1cc7df79135dd467d8e1c58fb083f8ed0d15ec84f901f | bioavailability_ma:36c0c107fdf84d3159c45edda818060fbf22542ca27b03a7f8d591b96cdf4fa9 | bioavailability_ma:9561c5fd54dbdd6b78d1cc7df79135dd467d8e1c58fb083f8ed0d15ec84f901f | bioavailability_ma:36c0c107fdf84d3159c45edda818060fbf22542ca27b03a7f8d591b96cdf4fa9 | TYZROVQLWOKYKF-ZDUSSCGKSA-N | KKGQTZUTZRNORY-UHFFFAOYSA-N | CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 | CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 | ["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=IV",
"Dose=600 mg",
"Molecule name=linezolid",
"Oral exposure mode=oral"
] | [
"Bioavailability report type=absolute",
"Comparator=ponesimod",
"Molecule name=Fingolimod"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 100 | 93 | 7 | 33.996086 | {
"nontransfer": 0.12554468571022392,
"transfer": 0.8744553142897761
} | ["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 | 0.205906 | 0.874455 | 33.996086 | 0.874455 | 0.125545 | query_disjoint_ratio_conflict_gated.v25 | 1 | true | 0.097222 | -1 | -1 | -1 | hf_bioavailability | ["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"] | TYZROVQLWOKYKF-ZDUSSCGKSA-N | KKGQTZUTZRNORY-UHFFFAOYSA-N | O=C1OCCN1c1ccc(N2CCOCC2)cc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "approximately 100%",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 100,
"aggregate_max": 100,
"aggregate_q1": 100,
"aggregat... | {
"aggregation_method": "individual_record",
"display_measurement_text": "93 %",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 93,
"aggregate_max": 93,
"aggregate_q1": 93,
"aggregate_q3": 93
} | 15,437 | 14,582 | 6,829 | id | train_and_validation_exact_bucket.v24 | identity | {"bioavailability_report_type":"absolute","comparator":"IV","dose":"600 mg","extra_details":"Oral and IV formulations can be interchanged without dose adjustment.","measurement_text":"approximately 100%","molecule_name":"linezolid","oral_exposure_mode":"oral","pmid":"20055750","qualifying_conditions":null,"smiles":"CC(... | {"bioavailability_report_type":"absolute","comparator":"ponesimod","dose":null,"extra_details":"Value provided in comparison to ponesimod.","measurement_text":"93 %","molecule_name":"Fingolimod","oral_exposure_mode":null,"pmid":"26883438","qualifying_conditions":null,"smiles":"CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1","source_sm... | L2 | nondirect_oral_bioavailability | sr_5a2added56b14dd88da46f4376b27a5e | sr_18e3f5975e4546cda7e2976bb0a8b3a5 | ["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>Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2</SMILES>
- Bioavailability report type: absolute
- Known source measurement: 19%
- Molecule name: risperidone
- Species or popu... | (A) | train | 2789fd34c518f5fb12e388f183468ba566795e5dfc5afc88e17aff2506530b10 | -1 | null | -1 | null | null | null | bioavailability_ma | hf_bioavailability | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:afb471d30bb45990f42a3d523c99237e6ef9a9cfcad420930eaf07125d6ed43e | bioavailability_ma:a0e684dbab2d5d7cd381add041c0a0829c4d3ba6150e7900adc33625c3808e81 | bioavailability_ma:afb471d30bb45990f42a3d523c99237e6ef9a9cfcad420930eaf07125d6ed43e | bioavailability_ma:a0e684dbab2d5d7cd381add041c0a0829c4d3ba6150e7900adc33625c3808e81 | WAEMQWOKJMHJLA-UHFFFAOYSA-N | RAPZEAPATHNIPO-UHFFFAOYSA-N | [Cl-].[Cl-].[Mn+2] | Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 | ["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=iv",
"Dose=6 mg/kg",
"Molecule name=Manganese chloride",
"Oral exposure mode=oral gavage",
"Species or population=male Sprague-Dawley rats"
] | [
"Bioavailability report type=absolute",
"Molecule name=risperidone",
"Species or population=rats"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 13.2 | 19 | 5.8 | 33.996086 | {
"nontransfer": 0.09162765341519707,
"transfer": 0.9083723465848029
} | ["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... | 5.8 | 0.170608 | 0.908372 | 33.996086 | 0.908372 | 0.091628 | query_disjoint_ratio_conflict_gated.v25 | 1 | true | 0 | -1 | -1 | -1 | hf_bioavailability | ["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"] | WAEMQWOKJMHJLA-UHFFFAOYSA-N | RAPZEAPATHNIPO-UHFFFAOYSA-N | parent:WAEMQWOKJMHJLA-UHFFFAOYSA-N | O=c1c(CCN2CCC(c3noc4ccccc34)CC2)cnc2n1CCCC2 | {
"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.... | {
"aggregation_method": "individual_record",
"display_measurement_text": "19%",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 19,
"aggregate_max": 19,
"aggregate_q1": 19,
"aggregate_q3": 19
} | 15,437 | 14,582 | 6,829 | id | train_and_validation_exact_bucket.v24 | identity | {"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... | {"bioavailability_report_type":"absolute","comparator":null,"dose":null,"extra_details":null,"measurement_text":"19%","molecule_name":"risperidone","oral_exposure_mode":null,"pmid":"20332028","qualifying_conditions":null,"smiles":"Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2","source_smiles":"Cc1nc2n(c(=O)c1CCN1CC... | L2 | nondirect_oral_bioavailability | sr_2b808d96615f431ca78955c01616d1a9 | sr_901a70e488624368a854b657b2ca5853 | ["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 | c368f73a86373f73c4f560967174f0050cc92ab99f69d15efd49e6a56ce5037a | -1 | null | -1 | null | null | null | bioavailability_ma | hf_bioavailability | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:afb471d30bb45990f42a3d523c99237e6ef9a9cfcad420930eaf07125d6ed43e | bioavailability_ma:d8a14078aa09440a216bbbe0a3d8ea0010c2534498e913fbc0b9227207ff5688 | bioavailability_ma:afb471d30bb45990f42a3d523c99237e6ef9a9cfcad420930eaf07125d6ed43e | bioavailability_ma:d8a14078aa09440a216bbbe0a3d8ea0010c2534498e913fbc0b9227207ff5688 | WAEMQWOKJMHJLA-UHFFFAOYSA-N | YMGFTDKNIWPMGF-UCPJVGPRSA-N | [Cl-].[Cl-].[Mn+2] | 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=iv",
"Dose=6 mg/kg",
"Molecule name=Manganese chloride",
"Oral exposure mode=oral gavage",
"Species or population=male Sprague-Dawley rats"
] | [
"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 | 13.2 | 0.41 | 12.79 | 33.996086 | {
"nontransfer": 0.4408280344702241,
"transfer": 0.5591719655297759
} | ["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... | 12.79 | 0.37622 | 0.559172 | 33.996086 | 0.559172 | 0.440828 | query_disjoint_ratio_conflict_gated.v25 | 1 | false | 0 | -1 | -1 | -1 | hf_bioavailability | ["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"] | WAEMQWOKJMHJLA-UHFFFAOYSA-N | YMGFTDKNIWPMGF-UCPJVGPRSA-N | parent:WAEMQWOKJMHJLA-UHFFFAOYSA-N | O=C(C=Cc1ccccc1C=Cc1ccccc1)OCCc1ccccc1 | {
"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.... | {
"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":"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... | {"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_2b808d96615f431ca78955c01616d1a9 | 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 | b1eb0ef42139f13fec7eef75002fb674642c33c1329941ad9cf17dc5ef7e166c | -1 | null | -1 | null | null | null | bioavailability_ma | hf_bioavailability | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:afb471d30bb45990f42a3d523c99237e6ef9a9cfcad420930eaf07125d6ed43e | bioavailability_ma:dbbd4b9ca3fe9b077ce99440a4d80fea8cd5422af94b6195d968bad6fe8b5468 | bioavailability_ma:afb471d30bb45990f42a3d523c99237e6ef9a9cfcad420930eaf07125d6ed43e | bioavailability_ma:dbbd4b9ca3fe9b077ce99440a4d80fea8cd5422af94b6195d968bad6fe8b5468 | WAEMQWOKJMHJLA-UHFFFAOYSA-N | QLTSDROPCWIKKY-PMCTYKHCSA-N | [Cl-].[Cl-].[Mn+2] | 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=iv",
"Dose=6 mg/kg",
"Molecule name=Manganese chloride",
"Oral exposure mode=oral gavage",
"Species or population=male Sprague-Dawley rats"
] | [
"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 | 13.2 | 1.8 | 11.4 | 33.996086 | {
"nontransfer": 0.3437397056842595,
"transfer": 0.6562602943157405
} | ["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... | 11.4 | 0.335333 | 0.65626 | 33.996086 | 0.65626 | 0.34374 | query_disjoint_ratio_conflict_gated.v25 | 1 | true | 0 | -1 | -1 | -1 | hf_bioavailability | ["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"] | WAEMQWOKJMHJLA-UHFFFAOYSA-N | QLTSDROPCWIKKY-PMCTYKHCSA-N | parent:WAEMQWOKJMHJLA-UHFFFAOYSA-N | C1CCC(OC2CCCOC2)OC1 | {
"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.... | {
"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":"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... | {"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_2b808d96615f431ca78955c01616d1a9 | 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 | f53a6b46df5dba9a44f59bde3478a80ccf71431638fa8a45b83c53a6983c5542 | -1 | null | -1 | null | null | null | bioavailability_ma | hf_bioavailability | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:9969e4ca7332e51628866d0a66fb7391664a64650c48c02f257edf3c5dee14e7 | bioavailability_ma:5679f1268b5624aab5fff0c32ec4d3d5fe98a467f5f10fcfca36f90bd6537956 | bioavailability_ma:9969e4ca7332e51628866d0a66fb7391664a64650c48c02f257edf3c5dee14e7 | bioavailability_ma:5679f1268b5624aab5fff0c32ec4d3d5fe98a467f5f10fcfca36f90bd6537956 | HTXMSBSZASVVFP-OAQYLSRUSA-N | GDWZHKUZAQTAST-JSGMXAAPSA-N | O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccccc3Cl)CC2)C1 | 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=100 mg/kg",
"Molecule name=YJC-10592",
"Species or population=Sprague-Dawley rats"
] | [
"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 | 2.55 | 10.7 | 8.15 | 33.996086 | {
"nontransfer": 0.16760944557614865,
"transfer": 0.8323905544238513
} | ["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... | 8.15 | 0.239733 | 0.832391 | 33.996086 | 0.832391 | 0.167609 | query_disjoint_ratio_conflict_gated.v25 | 1 | true | 0.117647 | -1 | -1 | -1 | hf_bioavailability | ["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"] | HTXMSBSZASVVFP-OAQYLSRUSA-N | GDWZHKUZAQTAST-JSGMXAAPSA-N | O=C(CNC(=O)c1ccccc1)NC1CCN(CCN2CCN(C(=O)c3ccccc3)CC2)C1 | O=C1CC(OC2CCC(OC(=O)CCOCCOCCNc3ccc4c(c3)c(=O)ccn4C3CC3)CO2)CC(OC2CCCCO2)CCCCNCCCCO1 | {
"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... | {
"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":"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(... | {"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_3c8ff7dfa8ba45ce88ce6cde5c9b5e8f | 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 | d7628ba0354525a29e986905b34a7cae4fb352befa43e658ed261ca5d2db4f6e | -1 | null | -1 | null | null | null | bioavailability_ma | hf_bioavailability | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:9969e4ca7332e51628866d0a66fb7391664a64650c48c02f257edf3c5dee14e7 | bioavailability_ma:16624259649fa31f0fe70daca4ef143bc7211e1777ce47e134cf487fd9a89230 | bioavailability_ma:9969e4ca7332e51628866d0a66fb7391664a64650c48c02f257edf3c5dee14e7 | bioavailability_ma:16624259649fa31f0fe70daca4ef143bc7211e1777ce47e134cf487fd9a89230 | HTXMSBSZASVVFP-OAQYLSRUSA-N | FCNQMDSJHADDFT-WNSKOXEYSA-N | O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccccc3Cl)CC2)C1 | 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=100 mg/kg",
"Molecule name=YJC-10592",
"Species or population=Sprague-Dawley rats"
] | [
"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 | 2.55 | 4.4 | 1.85 | 33.996086 | {
"nontransfer": 0.03059577635366284,
"transfer": 0.9694042236463372
} | ["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... | 1.85 | 0.054418 | 0.969404 | 33.996086 | 0.969404 | 0.030596 | query_disjoint_ratio_conflict_gated.v25 | 1 | true | 0.137615 | -1 | -1 | -1 | hf_bioavailability | ["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"] | HTXMSBSZASVVFP-OAQYLSRUSA-N | FCNQMDSJHADDFT-WNSKOXEYSA-N | O=C(CNC(=O)c1ccccc1)NC1CCN(CCN2CCN(C(=O)c3ccccc3)CC2)C1 | c1ccc(COc2ccc3c(cnn3-c3ccccc3)c2)cc1 | {
"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... | {
"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":"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(... | {"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_3c8ff7dfa8ba45ce88ce6cde5c9b5e8f | 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 | d99c7986058fdc14b9372b34190bc4550fdb3549dadc49f03f64045933ec1a8b | -1 | null | -1 | null | null | null | bioavailability_ma | hf_bioavailability | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:9969e4ca7332e51628866d0a66fb7391664a64650c48c02f257edf3c5dee14e7 | bioavailability_ma:9189d570f29ec027f5640af569b2dcef66ef7255303a779c8342310d52f60648 | bioavailability_ma:9969e4ca7332e51628866d0a66fb7391664a64650c48c02f257edf3c5dee14e7 | bioavailability_ma:9189d570f29ec027f5640af569b2dcef66ef7255303a779c8342310d52f60648 | HTXMSBSZASVVFP-OAQYLSRUSA-N | DCEHBSNHFUVPFD-SNVBAGLBSA-N | O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccccc3Cl)CC2)C1 | 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=100 mg/kg",
"Molecule name=YJC-10592",
"Species or population=Sprague-Dawley rats"
] | [
"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 | 2.55 | 11 | 8.45 | 33.996086 | {
"nontransfer": 0.18028470986130585,
"transfer": 0.8197152901386942
} | ["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... | 8.45 | 0.248558 | 0.819715 | 33.996086 | 0.819715 | 0.180285 | query_disjoint_ratio_conflict_gated.v25 | 1 | true | 0.105263 | -1 | -1 | -1 | hf_bioavailability | ["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"] | HTXMSBSZASVVFP-OAQYLSRUSA-N | DCEHBSNHFUVPFD-SNVBAGLBSA-N | O=C(CNC(=O)c1ccccc1)NC1CCN(CCN2CCN(C(=O)c3ccccc3)CC2)C1 | O=S(=O)(NCc1nnc[nH]1)c1ccccc1 | {
"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... | {
"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":"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(... | {"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_3c8ff7dfa8ba45ce88ce6cde5c9b5e8f | 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>C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl</SMILES>
- Bioavailability report type: absolute
- Extra details: Reported by S... | (A) | train | 4c68632f6440799ae20814871038dc520b3350e951dae9e163c9c60dfb4e1614 | -1 | null | -1 | null | null | null | bioavailability_ma | hf_bioavailability | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:8633889adc20abe4f0709bddd86bb6344513a85fe79bfc15aabfcec2171ffcab | bioavailability_ma:dc1d231cbcad155f521b95cc36c319e616ff59c52f3e386d329fd9a17afeba47 | bioavailability_ma:8633889adc20abe4f0709bddd86bb6344513a85fe79bfc15aabfcec2171ffcab | bioavailability_ma:dc1d231cbcad155f521b95cc36c319e616ff59c52f3e386d329fd9a17afeba47 | NBAIXBAUHIQQGF-UHFFFAOYSA-N | SGKRLCUYIXIAHR-AKNGSSGZSA-N | COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F.O=S(=O)(O)c1ccccc1 | C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl | ["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=11",
"Oral exposure mode=oral gavage",
"Species or population=CD-1 mice"
] | [
"Bioavailability report type=absolute",
"Molecule name=DoxHCl",
"Species or population=6-wk-old turkeys"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 32 | 37 | 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.v25 | 1 | true | 0.106796 | -1 | -1 | -1 | hf_bioavailability | ["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"] | NBAIXBAUHIQQGF-UHFFFAOYSA-N | SGKRLCUYIXIAHR-AKNGSSGZSA-N | O=c1[nH]c(N2CCCCC2)nc(-c2ccccc2)c1-c1ccccc1 | O=C1C=CC2C(=O)C3=Cc4ccccc4CC3CC2C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "32%",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 32,
"aggregate_max": 32,
"aggregate_q1": 32,
"aggregate_q3": 32
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "37 ± 7.5%",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 37,
"aggregate_max": 37,
"aggregate_q1": 37,
"aggregate_q3": 37
} | 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":"Oral administration showed an AUC0-24h of 1.8 µM·h and Cmax of 0.36 µM.","measurement_text":"32%","molecule_name":"11","oral_exposure_mode":"oral gavage","pmid":"33034194","qualifying_conditions":null,"smiles":"COc1ccc(-c2c... | {"bioavailability_report_type":"absolute","comparator":null,"dose":null,"extra_details":"Reported by Santos et al., 1996b.","measurement_text":"37 ± 7.5%","molecule_name":"DoxHCl","oral_exposure_mode":null,"pmid":"9316108","qualifying_conditions":null,"smiles":"C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[... | L2 | nondirect_oral_bioavailability | sr_39c1e72ddfcf4bd4ae8acac0ebc28590 | sr_437156ea16de42d382b588959b9d231d | ["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)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)no1</SMILES>
- Bioavailability report type: absolute
- Comparator: vs i.v.
- Dose: 10 µmol/kg
- Extra details: n = 3 animals, mean ± ... | (A) | train | 759ffc9ab4958a0cdbc618e0d218f79c99627358eb1740f12d24ba848e8ed365 | -1 | null | -1 | null | null | null | bioavailability_ma | hf_bioavailability | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:8633889adc20abe4f0709bddd86bb6344513a85fe79bfc15aabfcec2171ffcab | bioavailability_ma:96b39e75e728ac332297149f511457397cd5e1b8ef729b7e6644242112ed463a | bioavailability_ma:8633889adc20abe4f0709bddd86bb6344513a85fe79bfc15aabfcec2171ffcab | bioavailability_ma:96b39e75e728ac332297149f511457397cd5e1b8ef729b7e6644242112ed463a | NBAIXBAUHIQQGF-UHFFFAOYSA-N | MIBQBFVAZRBAFD-UHFFFAOYSA-N | COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F.O=S(=O)(O)c1ccccc1 | CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)no1 | ["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=11",
"Oral exposure mode=oral gavage",
"Species or population=CD-1 mice"
] | [
"Bioavailability report type=absolute",
"Comparator=vs i.v.",
"Dose=10 µmol/kg",
"Molecule name=17",
"Oral exposure mode=suspension",
"Species or population=Wistar rat"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 32 | 28 | 4 | 33.996086 | {
"nontransfer": 0.056073024075147804,
"transfer": 0.9439269759248522
} | ["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... | 4 | 0.117661 | 0.943927 | 33.996086 | 0.943927 | 0.056073 | query_disjoint_ratio_conflict_gated.v25 | 1 | true | 0.117021 | -1 | -1 | -1 | hf_bioavailability | ["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"] | NBAIXBAUHIQQGF-UHFFFAOYSA-N | MIBQBFVAZRBAFD-UHFFFAOYSA-N | O=c1[nH]c(N2CCCCC2)nc(-c2ccccc2)c1-c1ccccc1 | O=C(Nc1ccon1)N1CCCN(C(=O)C2CCOCC2)CC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "32%",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 32,
"aggregate_max": 32,
"aggregate_q1": 32,
"aggregate_q3": 32
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "28 ± 9.8%",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 28,
"aggregate_max": 28,
"aggregate_q1": 28,
"aggregate_q3": 28
} | 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":"Oral administration showed an AUC0-24h of 1.8 µM·h and Cmax of 0.36 µM.","measurement_text":"32%","molecule_name":"11","oral_exposure_mode":"oral gavage","pmid":"33034194","qualifying_conditions":null,"smiles":"COc1ccc(-c2c... | {"bioavailability_report_type":"absolute","comparator":"vs i.v.","dose":"10 µmol/kg","extra_details":"n = 3 animals, mean ± SD","measurement_text":"28 ± 9.8%","molecule_name":"17","oral_exposure_mode":"suspension","pmid":"21354795","qualifying_conditions":null,"smiles":"CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)no1",... | L2 | nondirect_oral_bioavailability | sr_39c1e72ddfcf4bd4ae8acac0ebc28590 | sr_942646a59f6641bdbd0cc48914d66d28 | ["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(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F</SMILES>
- Bioavailability report type: absolute
- Comparator: vs IV (2 mpk)
-... | (A) | train | eaa56780977cd8300c962419e41c387c789479d6d6889985200e8e139ca445ca | -1 | null | -1 | null | null | null | bioavailability_ma | hf_bioavailability | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:8633889adc20abe4f0709bddd86bb6344513a85fe79bfc15aabfcec2171ffcab | bioavailability_ma:a9a59f0561f871be5c58985ea220a86b54d86afb553ddaa2f361a00e051b8cb7 | bioavailability_ma:8633889adc20abe4f0709bddd86bb6344513a85fe79bfc15aabfcec2171ffcab | bioavailability_ma:a9a59f0561f871be5c58985ea220a86b54d86afb553ddaa2f361a00e051b8cb7 | NBAIXBAUHIQQGF-UHFFFAOYSA-N | LLRKKARNQCFJDO-NKBKYVEPSA-N | COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F.O=S(=O)(O)c1ccccc1 | O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F | ["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=11",
"Oral exposure mode=oral gavage",
"Species or population=CD-1 mice"
] | [
"Bioavailability report type=absolute",
"Comparator=vs IV (2 mpk)",
"Dose=5 mpk",
"Molecule name=7",
"Oral exposure mode=PO",
"Species or population=dogs"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 32 | 24 | 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.v25 | 1 | true | 0.086957 | -1 | -1 | -1 | hf_bioavailability | ["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"] | NBAIXBAUHIQQGF-UHFFFAOYSA-N | LLRKKARNQCFJDO-NKBKYVEPSA-N | O=c1[nH]c(N2CCCCC2)nc(-c2ccccc2)c1-c1ccccc1 | O=C(NC1CCOc2ccccc21)C(CCCN1CCN(Cc2cc3ccccc3o2)CC1)Cc1cccnc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "32%",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 32,
"aggregate_max": 32,
"aggregate_q1": 32,
"aggregate_q3": 32
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "24%",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 24,
"aggregate_max": 24,
"aggregate_q1": 24,
"aggregate_q3": 24
} | 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":"Oral administration showed an AUC0-24h of 1.8 µM·h and Cmax of 0.36 µM.","measurement_text":"32%","molecule_name":"11","oral_exposure_mode":"oral gavage","pmid":"33034194","qualifying_conditions":null,"smiles":"COc1ccc(-c2c... | {"bioavailability_report_type":"absolute","comparator":"vs IV (2 mpk)","dose":"5 mpk","extra_details":"Described as achieving appreciable bioavailability in the text.","measurement_text":"24%","molecule_name":"7","oral_exposure_mode":"PO","pmid":"12951118","qualifying_conditions":null,"smiles":"O=C(N[C@H]1c2ccccc2OC[C@... | L2 | nondirect_oral_bioavailability | sr_39c1e72ddfcf4bd4ae8acac0ebc28590 | sr_ecccac2cc49e462da10522f59bc296f3 | ["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 | bb05fdcb28d73c1754b80b2adf884e662e576e60d4f2a8db02f38f34a50bb279 | -1 | null | -1 | null | null | null | bioavailability_ma | hf_bioavailability | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:d1f6b48b45e6df2b5659e81b95595931abbec8b3ae48ad0983b10d74bc7b5abd | bioavailability_ma:1d001f5013534baf87c0b41ed641d34027462cd4a50dc611006e578bfb31a096 | bioavailability_ma:d1f6b48b45e6df2b5659e81b95595931abbec8b3ae48ad0983b10d74bc7b5abd | bioavailability_ma:1d001f5013534baf87c0b41ed641d34027462cd4a50dc611006e578bfb31a096 | FVFSMBDVZVUETN-BQAOMNQWSA-N | HKEAFJYKMMKDOR-VPRICQMDSA-N | 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 | 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=10 mg/kg",
"Molecule name=AST III",
"Oral exposure mode=oral administration",
"Species or population=rats"
] | [
"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 | 4.15 | 13.54 | 9.39 | 33.996086 | {
"nontransfer": 0.22479871232556792,
"transfer": 0.7752012876744321
} | ["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... | 9.39 | 0.276208 | 0.775201 | 33.996086 | 0.775201 | 0.224799 | query_disjoint_ratio_conflict_gated.v25 | 1 | true | 0.127273 | -1 | -1 | -1 | hf_bioavailability | ["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"] | FVFSMBDVZVUETN-BQAOMNQWSA-N | HKEAFJYKMMKDOR-VPRICQMDSA-N | C1CCC(OC2CCCOC2OC2CCC34CC35CCC3C(C6CCCO6)CCC3C5CCC4C2)OC1 | O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12 | {
"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... | {
"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":"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,"... | {"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_bc40f0ffc58a4863b0c6fbe9398da0b5 | 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 | 00663c5e5d5bfadb9775262d1c700f82c74871a1598ec1af5668cc0af194a9bf | -1 | null | -1 | null | null | null | bioavailability_ma | hf_bioavailability | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:d1f6b48b45e6df2b5659e81b95595931abbec8b3ae48ad0983b10d74bc7b5abd | bioavailability_ma:ed7e1b543655a21ce5b0e97f05f8da712020899ceac3926aab33b90fa8861e59 | bioavailability_ma:d1f6b48b45e6df2b5659e81b95595931abbec8b3ae48ad0983b10d74bc7b5abd | bioavailability_ma:ed7e1b543655a21ce5b0e97f05f8da712020899ceac3926aab33b90fa8861e59 | FVFSMBDVZVUETN-BQAOMNQWSA-N | UXZATHOFDZQOMY-UHFFFAOYSA-N | 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 | 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=10 mg/kg",
"Molecule name=AST III",
"Oral exposure mode=oral administration",
"Species or population=rats"
] | [
"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 | 4.15 | 1 | 3.15 | 33.996086 | {
"nontransfer": 0.04421695022584782,
"transfer": 0.9557830497741522
} | ["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... | 3.15 | 0.092658 | 0.955783 | 33.996086 | 0.955783 | 0.044217 | query_disjoint_ratio_conflict_gated.v25 | 1 | true | 0.054264 | -1 | -1 | -1 | hf_bioavailability | ["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"] | FVFSMBDVZVUETN-BQAOMNQWSA-N | UXZATHOFDZQOMY-UHFFFAOYSA-N | C1CCC(OC2CCCOC2OC2CCC34CC35CCC3C(C6CCCO6)CCC3C5CCC4C2)OC1 | c1ccc(Nc2nc3ccccc3c3cnc(NC4CC4)nc23)cc1 | {
"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... | {
"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":"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,"... | {"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_bc40f0ffc58a4863b0c6fbe9398da0b5 | 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 | 42ffb89738bca1a028633ca92c3d16b9e9010a1cb41b9b112756719f7cb9dcdd | -1 | null | -1 | null | null | null | bioavailability_ma | hf_bioavailability | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:d1f6b48b45e6df2b5659e81b95595931abbec8b3ae48ad0983b10d74bc7b5abd | bioavailability_ma:6a1397de195845c5ccc5783b81903dd20130c18d9191ecb5446c433ecdb94b2d | bioavailability_ma:d1f6b48b45e6df2b5659e81b95595931abbec8b3ae48ad0983b10d74bc7b5abd | bioavailability_ma:6a1397de195845c5ccc5783b81903dd20130c18d9191ecb5446c433ecdb94b2d | FVFSMBDVZVUETN-BQAOMNQWSA-N | QKOSEVHGBDPNKZ-QYHWOGKCSA-N | 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 | 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=10 mg/kg",
"Molecule name=AST III",
"Oral exposure mode=oral administration",
"Species or population=rats"
] | [
"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 | 4.15 | 5 | 0.85 | 33.996086 | {
"nontransfer": 0.022978016069862717,
"transfer": 0.9770219839301373
} | ["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... | 0.85 | 0.025003 | 0.977022 | 33.996086 | 0.977022 | 0.022978 | query_disjoint_ratio_conflict_gated.v25 | 1 | true | 0.106742 | -1 | -1 | -1 | hf_bioavailability | ["hf_bioavailability","oral_bioavailability","%","__unknown__","absolute","direct","no_reported_external_condition","L2"] | FVFSMBDVZVUETN-BQAOMNQWSA-N | QKOSEVHGBDPNKZ-QYHWOGKCSA-N | C1CCC(OC2CCCOC2OC2CCC34CC35CCC3C(C6CCCO6)CCC3C5CCC4C2)OC1 | O=C(CCCNc1ccnc2ccccc12)NCCCNC1CCOC(OC2CCCCNCCCCOC(=O)CC(OC3CCCCO3)C2)C1 | {
"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... | {
"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":"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,"... | {"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_bc40f0ffc58a4863b0c6fbe9398da0b5 | 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>N#Cc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1</SMILES>
- Bioavailability report type: unspecified
- Known source measurement: excellent
- Molecule name: NVP-DPP728
- Supporting evidence... | (A) | train | 5eaefb7a6fb81ec6f22781c4e8343b2a7a32a7a9ae45ce636fe75b918550eee9 | -1 | null | -1 | null | null | null | bioavailability_ma | hf_bioavailability | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:f9c62cd4e1ae4396533ca696a29d60bd31ebc9231269edfcc007b63d503f9750 | bioavailability_ma:5f6065a53217714c5d13bc11bcf296320107b0c9694ac9d0900af17cc06b69eb | bioavailability_ma:f9c62cd4e1ae4396533ca696a29d60bd31ebc9231269edfcc007b63d503f9750 | bioavailability_ma:5f6065a53217714c5d13bc11bcf296320107b0c9694ac9d0900af17cc06b69eb | ISAKRJDGNUQOIC-UHFFFAOYSA-N | VFFZWMWTUSXDCB-ZDUSSCGKSA-N | O=c1cc[nH]c(=O)[nH]1 | N#Cc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1 | ["hf_bioavailability","oral_bioavailability","ordinal_outcome_class","direct_oral_bioavailability_ordinal.v1","unspecified","direct","no_reported_external_condition","L2"] | ["hf_bioavailability","oral_bioavailability","ordinal_outcome_class","direct_oral_bioavailability_ordinal.v1","unspecified","direct","no_reported_external_condition","L2"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Bioavailability report type=unspecified",
"Molecule name=5-benzylcyclouridine",
"Oral exposure mode=oral route"
] | [
"Bioavailability report type=unspecified",
"Molecule name=NVP-DPP728"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 1 | 1 | 0 | 0.965893 | {
"nontransfer": 0.01798620996209155,
"transfer": 0.9820137900379085
} | ["hf_bioavailability","oral_bioavailability","ordinal_outcome_class","direct_oral_bioavailability_ordinal.v1","unspecified","direct","no_reported_external_condition","L2"] | L2 | ordinal | {
"calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523",
"groups": {
"assay_concept": "L2",
"measurement_kind": "ordinal",
"query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"ordinal_outcome_class\",\"direct_oral_bioavailability_ordinal.v1\",\"... | 0 | 0 | 0.982014 | 0.965893 | 0.982014 | 0.017986 | query_disjoint_ratio_conflict_gated.v25 | 1 | true | 0.064516 | -1 | -1 | -1 | hf_bioavailability | ["hf_bioavailability","oral_bioavailability","ordinal_outcome_class","direct_oral_bioavailability_ordinal.v1","unspecified","direct","no_reported_external_condition","L2"] | ISAKRJDGNUQOIC-UHFFFAOYSA-N | VFFZWMWTUSXDCB-ZDUSSCGKSA-N | O=c1cc[nH]c(=O)[nH]1 | O=C(CNCCNc1ccccn1)N1CCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "high",
"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
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "excellent",
"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
} | 6,012 | 5,533 | 2,379 | id | train_and_validation_exact_bucket.v24 | identity | {"bioavailability_report_type":"unspecified","comparator":null,"dose":null,"extra_details":null,"measurement_text":"high","molecule_name":"5-benzylcyclouridine","oral_exposure_mode":"oral route","pmid":"3390221","qualifying_conditions":null,"smiles":"O=c1cc[nH]c(=O)[nH]1","source_smiles":"O=c1cc[nH]c(=O)[nH]1","species... | {"bioavailability_report_type":"unspecified","comparator":null,"dose":null,"extra_details":null,"measurement_text":"excellent","molecule_name":"NVP-DPP728","oral_exposure_mode":null,"pmid":"12036346","qualifying_conditions":null,"smiles":"N#Cc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1","source_smiles":"N#Cc1ccc(NCCNCC(=O)N2CCC[... | L2 | nondirect_oral_bioavailability | sr_2ee862336ab54eef8b17b45ea7dc5eb5 | sr_e70efbe8f0b045fea7d0be45fd7403e4 | ["hf_bioavailability","oral_bioavailability","ordinal_outcome_class","direct_oral_bioavailability_ordinal.v1","unspecified","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[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2</SMILES>
- Bioavailability report type: unspecified
- Extra details: dose-dependent increases in exposure over ... | (A) | train | 98f24d39f9bc3fc73487736825b379b2a759eb05f1e96fff4085cfec445e8507 | -1 | null | -1 | null | null | null | bioavailability_ma | hf_bioavailability | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:f9c62cd4e1ae4396533ca696a29d60bd31ebc9231269edfcc007b63d503f9750 | bioavailability_ma:828c72556d3bc828c6c52cbf76ffc42551179c09242c12402c0c4d40a865be20 | bioavailability_ma:f9c62cd4e1ae4396533ca696a29d60bd31ebc9231269edfcc007b63d503f9750 | bioavailability_ma:828c72556d3bc828c6c52cbf76ffc42551179c09242c12402c0c4d40a865be20 | ISAKRJDGNUQOIC-UHFFFAOYSA-N | QGJUIPDUBHWZPV-SGTAVMJGSA-N | O=c1cc[nH]c(=O)[nH]1 | N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2 | ["hf_bioavailability","oral_bioavailability","ordinal_outcome_class","direct_oral_bioavailability_ordinal.v1","unspecified","direct","no_reported_external_condition","L2"] | ["hf_bioavailability","oral_bioavailability","ordinal_outcome_class","direct_oral_bioavailability_ordinal.v1","unspecified","direct","no_reported_external_condition","L2"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Bioavailability report type=unspecified",
"Molecule name=5-benzylcyclouridine",
"Oral exposure mode=oral route"
] | [
"Bioavailability report type=unspecified",
"Molecule name=Saxagliptin",
"Species or population=rats"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 1 | 1 | 0 | 0.965893 | {
"nontransfer": 0.01798620996209155,
"transfer": 0.9820137900379085
} | ["hf_bioavailability","oral_bioavailability","ordinal_outcome_class","direct_oral_bioavailability_ordinal.v1","unspecified","direct","no_reported_external_condition","L2"] | L2 | ordinal | {
"calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523",
"groups": {
"assay_concept": "L2",
"measurement_kind": "ordinal",
"query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"ordinal_outcome_class\",\"direct_oral_bioavailability_ordinal.v1\",\"... | 0 | 0 | 0.982014 | 0.965893 | 0.982014 | 0.017986 | query_disjoint_ratio_conflict_gated.v25 | 1 | true | 0.016949 | -1 | -1 | -1 | hf_bioavailability | ["hf_bioavailability","oral_bioavailability","ordinal_outcome_class","direct_oral_bioavailability_ordinal.v1","unspecified","direct","no_reported_external_condition","L2"] | ISAKRJDGNUQOIC-UHFFFAOYSA-N | QGJUIPDUBHWZPV-SGTAVMJGSA-N | O=c1cc[nH]c(=O)[nH]1 | O=C(CC12CC3CC(CC(C3)C1)C2)N1CCC2CC21 | {
"aggregation_method": "individual_record",
"display_measurement_text": "high",
"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
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "good oral bioavailability",
"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,
"aggrega... | 6,012 | 5,533 | 2,379 | id | train_and_validation_exact_bucket.v24 | identity | {"bioavailability_report_type":"unspecified","comparator":null,"dose":null,"extra_details":null,"measurement_text":"high","molecule_name":"5-benzylcyclouridine","oral_exposure_mode":"oral route","pmid":"3390221","qualifying_conditions":null,"smiles":"O=c1cc[nH]c(=O)[nH]1","source_smiles":"O=c1cc[nH]c(=O)[nH]1","species... | {"bioavailability_report_type":"unspecified","comparator":null,"dose":null,"extra_details":"dose-dependent increases in exposure over a wide dose range","measurement_text":"good oral bioavailability","molecule_name":"Saxagliptin","oral_exposure_mode":null,"pmid":"26819853","qualifying_conditions":null,"smiles":"N#C[C@@... | L2 | nondirect_oral_bioavailability | sr_2ee862336ab54eef8b17b45ea7dc5eb5 | sr_2420bf3100f948168f9136e34ea33dd9 | ["hf_bioavailability","oral_bioavailability","ordinal_outcome_class","direct_oral_bioavailability_ordinal.v1","unspecified","direct","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1</SMILES>
- Bioavailability report type: unspecified
- Extra details: characterized by rapid absorption
- Known source measurement: good
- Molecu... | (A) | train | d83d19d88c9891c292890895a6037409268695035e64a18b2dc21a31bc7bf029 | -1 | null | -1 | null | null | null | bioavailability_ma | hf_bioavailability | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:f9c62cd4e1ae4396533ca696a29d60bd31ebc9231269edfcc007b63d503f9750 | bioavailability_ma:41ec2f776683a4a946446172d864cb2be53397ebc3a22a2099e72e9f05e861b6 | bioavailability_ma:f9c62cd4e1ae4396533ca696a29d60bd31ebc9231269edfcc007b63d503f9750 | bioavailability_ma:41ec2f776683a4a946446172d864cb2be53397ebc3a22a2099e72e9f05e861b6 | ISAKRJDGNUQOIC-UHFFFAOYSA-N | MRNMYWNBLVJWKG-UHFFFAOYSA-N | O=c1cc[nH]c(=O)[nH]1 | NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1 | ["hf_bioavailability","oral_bioavailability","ordinal_outcome_class","direct_oral_bioavailability_ordinal.v1","unspecified","direct","no_reported_external_condition","L2"] | ["hf_bioavailability","oral_bioavailability","ordinal_outcome_class","direct_oral_bioavailability_ordinal.v1","unspecified","direct","no_reported_external_condition","L2"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Bioavailability report type=unspecified",
"Molecule name=5-benzylcyclouridine",
"Oral exposure mode=oral route"
] | [
"Bioavailability report type=unspecified",
"Molecule name=S 38093",
"Species or population=rodents and monkeys"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 1 | 1 | 0 | 0.965893 | {
"nontransfer": 0.01798620996209155,
"transfer": 0.9820137900379085
} | ["hf_bioavailability","oral_bioavailability","ordinal_outcome_class","direct_oral_bioavailability_ordinal.v1","unspecified","direct","no_reported_external_condition","L2"] | L2 | ordinal | {
"calibration_sha256": "78a383d12a035ce812cdbf99c111945a56c53b4b8ce6af493140c73c9f93d523",
"groups": {
"assay_concept": "L2",
"measurement_kind": "ordinal",
"query_condition_group": "[\"hf_bioavailability\",\"oral_bioavailability\",\"ordinal_outcome_class\",\"direct_oral_bioavailability_ordinal.v1\",\"... | 0 | 0 | 0.982014 | 0.965893 | 0.982014 | 0.017986 | query_disjoint_ratio_conflict_gated.v25 | 1 | true | 0.078431 | -1 | -1 | -1 | hf_bioavailability | ["hf_bioavailability","oral_bioavailability","ordinal_outcome_class","direct_oral_bioavailability_ordinal.v1","unspecified","direct","no_reported_external_condition","L2"] | ISAKRJDGNUQOIC-UHFFFAOYSA-N | MRNMYWNBLVJWKG-UHFFFAOYSA-N | O=c1cc[nH]c(=O)[nH]1 | c1ccc(OCCCN2CC3CCCC3C2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "high",
"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
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "good",
"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
} | 6,012 | 5,533 | 2,379 | id | train_and_validation_exact_bucket.v24 | identity | {"bioavailability_report_type":"unspecified","comparator":null,"dose":null,"extra_details":null,"measurement_text":"high","molecule_name":"5-benzylcyclouridine","oral_exposure_mode":"oral route","pmid":"3390221","qualifying_conditions":null,"smiles":"O=c1cc[nH]c(=O)[nH]1","source_smiles":"O=c1cc[nH]c(=O)[nH]1","species... | {"bioavailability_report_type":"unspecified","comparator":null,"dose":null,"extra_details":"characterized by rapid absorption","measurement_text":"good","molecule_name":"S 38093","oral_exposure_mode":null,"pmid":"28336400","qualifying_conditions":null,"smiles":"NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1","source_smiles":"NC(=O)c... | L2 | nondirect_oral_bioavailability | sr_2ee862336ab54eef8b17b45ea7dc5eb5 | sr_0141c0f1a8b244d1ab6fb05dba85c2ec | ["hf_bioavailability","oral_bioavailability","ordinal_outcome_class","direct_oral_bioavailability_ordinal.v1","unspecified","direct","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC1CCCCN1CCCOc1cc2c3c(nccc3c1)-c1ccccc1C2=O</SMILES>
- Bioavailability report type: extent_f
- Extra details: The compound showed good overall pharmacokinetic performance.
- Kno... | (A) | train | f30ec1adce234e011a2f53bd101faae7d492df4013ae15ca68de542eaa1aa1ac | -1 | null | -1 | null | null | null | bioavailability_ma | hf_bioavailability | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:818385f503cb2cd6cd02ac2e32106ab4d34bce83c2c5087b495f3c0aa80d71d6 | bioavailability_ma:4fb979203d15fb68cad41e9c85649b1ac03ecbf3c572de66e112d0583bb88c71 | bioavailability_ma:818385f503cb2cd6cd02ac2e32106ab4d34bce83c2c5087b495f3c0aa80d71d6 | bioavailability_ma:4fb979203d15fb68cad41e9c85649b1ac03ecbf3c572de66e112d0583bb88c71 | JZCPYUJPEARBJL-UHFFFAOYSA-N | DZAQBPFDHYWLGZ-UHFFFAOYSA-N | Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 | CC1CCCCN1CCCOc1cc2c3c(nccc3c1)-c1ccccc1C2=O | ["hf_bioavailability","oral_bioavailability","%","__unknown__","extent_f","direct","no_reported_external_condition","L2"] | ["hf_bioavailability","oral_bioavailability","%","__unknown__","extent_f","direct","no_reported_external_condition","L2"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Bioavailability report type=extent_f",
"Dose=5 mg/kg",
"Molecule name=Taranabant",
"Oral exposure mode=oral administration",
"Species or population=high fat diet induced obese (DIO) mice"
] | [
"Bioavailability report type=extent_f",
"Molecule name=16",
"Species or population=mice"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 61.7 | 55.5 | 6.2 | 30.363278 | {
"nontransfer": 0.12367718518396476,
"transfer": 0.8763228148160352
} | ["hf_bioavailability","oral_bioavailability","%","__unknown__","extent_f","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__\",\"extent_f\",\"direct\",\"no_reported_external... | 6.2 | 0.204194 | 0.876323 | 30.363278 | 0.876323 | 0.123677 | query_disjoint_ratio_conflict_gated.v25 | 1 | true | 0.130435 | -1 | -1 | -1 | hf_bioavailability | ["hf_bioavailability","oral_bioavailability","%","__unknown__","extent_f","direct","no_reported_external_condition","L2"] | JZCPYUJPEARBJL-UHFFFAOYSA-N | DZAQBPFDHYWLGZ-UHFFFAOYSA-N | O=C(NN1CCCCC1)c1cc(-c2ccccc2)n(-c2ccccc2)n1 | O=C1c2ccccc2-c2nccc3cc(OCCCN4CCCCC4)cc1c23 | {
"aggregation_method": "individual_record",
"display_measurement_text": "61.7%",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 61.7,
"aggregate_max": 61.7,
"aggregate_q1": 61.7,
"aggregate_q3": 61.... | {
"aggregation_method": "individual_record",
"display_measurement_text": "55.5%",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 55.5,
"aggregate_max": 55.5,
"aggregate_q1": 55.5,
"aggregate_q3": 55.... | 1,387 | 1,341 | 954 | id | train_and_validation_exact_bucket.v24 | identity | {"bioavailability_report_type":"extent_f","comparator":null,"dose":"5 mg/kg","extra_details":"Referenced as compound 2.","measurement_text":"61.7%","molecule_name":"Taranabant","oral_exposure_mode":"oral administration","pmid":"24747288","qualifying_conditions":null,"smiles":"Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c... | {"bioavailability_report_type":"extent_f","comparator":null,"dose":null,"extra_details":"The compound showed good overall pharmacokinetic performance.","measurement_text":"55.5%","molecule_name":"16","oral_exposure_mode":null,"pmid":"35303485","qualifying_conditions":null,"smiles":"CC1CCCCN1CCCOc1cc2c3c(nccc3c1)-c1cccc... | L2 | nondirect_oral_bioavailability | sr_0891f77383784d96872efb1853c4bf52 | sr_e81d6870aa4343d185bbc43b293ed70a | ["hf_bioavailability","oral_bioavailability","%","__unknown__","extent_f","direct","no_reported_external_condition"] |
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Oral bioavailability V25: mixed without L5
Independent L2-L6 releases derived from the frozen consolidated oral V24.1 splits. Record degree is 24 for L5 and six for L2/L3/L4/L6, separately for query and reference roles. Parent molecule budgets remain 4096 per role, level, and binary/nonbinary family. Minority-first sampling, compatible-endpoint repair, and final binary 75/25 trimming are retained. Low degree and binary trimming can leave records unused; see record_coverage.json.
The entire official validation and test connected scaffold universes are excluded from training across all levels, including records not selected as evaluation queries. Evaluation membership and reference ordering match oral V24.1: 500 total queries per level per split, Morgan top-50 ID references, and complete OOD pools.
Conflict exclusions, support thresholds, reviewed identity/log10 geometry, and the ratio gate <=0.5 (undefined rejected) are preserved. Test measurements only participate in the inherited eligibility gate, not training target fitting. Numeric targets retain center 0.4 SD and temperature 0.1. Binary soft targets are refitted globally within each level from the final numeric training pairs, and all training, validation, and test rows are rendered using those updated targets. Internal v24.2 sampler/schema names identify reused algorithms, not the release.
Mixed L2/L3/L4/L6, excluding L5
This release concatenates original V25 pairs within each split in L2/L3/L4/L6 order. No cross-level pairs, resampling, target refitting, or prompt edits are performed. All fields and per-level degree-six caps are preserved exactly. Each evaluation split contains 2,000 queries (500 per included level). V25.1 cleanup and canonical-display changes are NOT included: original V25 prompts can lack explicit units. The identical source calibration file is retained, including unused entries for excluded levels.
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