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
- Species or population: male Sprague-Dawley rats
- Oral exposure mode: oral gavage
- Dose: 6 mg/kg
- Compara... | (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",
"Species or population=rat",
"Oral exposure mode=5% DMSO/95%PEG400 formulation",
"Dose=5 mg/kg",
"Comparator=vs IV",
"Source unit=%"
] | [
"Bioavailability report type=absolute",
"Species or population=male Sprague-Dawley rats",
"Oral exposure mode=oral gavage",
"Dose=6 mg/kg",
"Comparator=iv",
"Source unit=%"
] | 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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 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
- Species or population: Sprague-Dawley rats
- Dose: 10... | (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",
"Species or population=rat",
"Oral exposure mode=5% DMSO/95%PEG400 formulation",
"Dose=5 mg/kg",
"Comparator=vs IV",
"Source unit=%"
] | [
"Bioavailability report type=absolute",
"Species or population=Sprague-Dawley rats",
"Dose=100 mg/kg",
"Comparator=vs IV",
"Source unit=%"
] | 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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 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",
"Species or population=rat",
"Oral exposure mode=5% DMSO/95%PEG400 formulation",
"Dose=5 mg/kg",
"Comparator=vs IV",
"Source unit=%"
] | [
"Bioavailability report type=absolute",
"Species or population=rats",
"Oral exposure mode=oral administration",
"Dose=10 mg/kg",
"Comparator=vs IV",
"Source unit=%"
] | 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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 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",
"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_q3": 4.1... | 15,437 | 14,582 | 6,829 | id | train_and_validation_exact_bucket.v24 | identity | {"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"5 mg/kg","extra_details":"AUC po = [not provided], Cl = [not provided]","measurement_text":"3%","molecule_name":"61","oral_exposure_mode":"5% DMSO/95%PEG400 formulation","pmid":"22239250","qualifying_conditions":null,"smiles":"CC[C@H](C)[C@@H]1C(=O)... | {"bioavailability_report_type":"absolute","comparator":"vs IV","dose":"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
- Species or population: rats
- Dose: 25, 50, 100 mg/kg
- Comparator: vs IV
- Extra d... | (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",
"Oral exposure mode=oral",
"Dose=600 mg",
"Comparator=IV",
"Source unit=%"
] | [
"Bioavailability report type=absolute",
"Species or population=rats",
"Dose=25, 50, 100 mg/kg",
"Comparator=vs IV",
"Source unit=%"
] | 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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 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": "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,
"aggregate_q3": 100
} | {
"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
- Species or population: dog
- Oral exposure mode: oral
- Dose: 1 mg/kg
- ... | (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",
"Oral exposure mode=oral",
"Dose=600 mg",
"Comparator=IV",
"Source unit=%"
] | [
"Bioavailability report type=absolute",
"Species or population=dog",
"Oral exposure mode=oral",
"Dose=1 mg/kg",
"Comparator=vs IV",
"Source unit=%"
] | 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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 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": "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,
"aggregate_q3": 100
} | {
"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.
- Supporting ... | (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",
"Oral exposure mode=oral",
"Dose=600 mg",
"Comparator=IV",
"Source unit=%"
] | [
"Bioavailability report type=absolute",
"Comparator=ponesimod",
"Source unit=%"
] | 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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 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": "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,
"aggregate_q3": 100
} | {
"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
- Species or population: rats
- Supporting evidence: In rats, the absolute bio... | (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",
"Species or population=male Sprague-Dawley rats",
"Oral exposure mode=oral gavage",
"Dose=6 mg/kg",
"Comparator=iv",
"Source unit=%"
] | [
"Bioavailability report type=absolute",
"Species or population=rats",
"Source unit=%"
] | 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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 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
- Species or population: rats
- Oral exposure mode: ora... | (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",
"Species or population=male Sprague-Dawley rats",
"Oral exposure mode=oral gavage",
"Dose=6 mg/kg",
"Comparator=iv",
"Source unit=%"
] | [
"Bioavailability report type=absolute",
"Species or population=rats",
"Oral exposure mode=oral",
"Dose=10 mg/kg",
"Comparator=vs i.v. (50 µg/kg)",
"Source unit=%"
] | 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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 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
- Species or population: rats
- Dose: 30 mg... | (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",
"Species or population=male Sprague-Dawley rats",
"Oral exposure mode=oral gavage",
"Dose=6 mg/kg",
"Comparator=iv",
"Source unit=%"
] | [
"Bioavailability report type=absolute",
"Species or population=rats",
"Dose=30 mg/kg",
"Comparator=vs IV",
"Source unit=%"
] | 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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 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",
"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",
"Species or population=Sprague-Dawley rats",
"Dose=100 mg/kg",
"Comparator=vs IV",
"Source unit=%"
] | [
"Bioavailability report type=absolute",
"Species or population=rats",
"Oral exposure mode=PO",
"Dose=30 mg/kg",
"Comparator=vs IV",
"Source unit=%"
] | 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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 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",
"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": 10.... | 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
- Oral exposure mode: po
- Dose: 1200 µg
- Comparator: vs... | (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",
"Species or population=Sprague-Dawley rats",
"Dose=100 mg/kg",
"Comparator=vs IV",
"Source unit=%"
] | [
"Bioavailability report type=absolute",
"Oral exposure mode=po",
"Dose=1200 µg",
"Comparator=vs IV",
"Source unit=%"
] | 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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 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",
"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": 4.4
} | 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
- Species or population: rat
- Dose: 3 mg/kg
- Comparator: vs IV
- Extra details: C... | (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",
"Species or population=Sprague-Dawley rats",
"Dose=100 mg/kg",
"Comparator=vs IV",
"Source unit=%"
] | [
"Bioavailability report type=absolute",
"Species or population=rat",
"Dose=3 mg/kg",
"Comparator=vs IV",
"Source unit=%"
] | 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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 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
- Species or population: 6-wk-... | (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",
"Species or population=CD-1 mice",
"Oral exposure mode=oral gavage",
"Dose=5 mg/kg",
"Comparator=vs IV",
"Source unit=%"
] | [
"Bioavailability report type=absolute",
"Species or population=6-wk-old turkeys",
"Source unit=%"
] | 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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 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",
"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
- Species or population: Wistar rat
- Oral exposure mode: suspension
- Dose: 10 ... | (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",
"Species or population=CD-1 mice",
"Oral exposure mode=oral gavage",
"Dose=5 mg/kg",
"Comparator=vs IV",
"Source unit=%"
] | [
"Bioavailability report type=absolute",
"Species or population=Wistar rat",
"Oral exposure mode=suspension",
"Dose=10 µmol/kg",
"Comparator=vs i.v.",
"Source unit=%"
] | 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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 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",
"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
- Species or population: dogs... | (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",
"Species or population=CD-1 mice",
"Oral exposure mode=oral gavage",
"Dose=5 mg/kg",
"Comparator=vs IV",
"Source unit=%"
] | [
"Bioavailability report type=absolute",
"Species or population=dogs",
"Oral exposure mode=PO",
"Dose=5 mpk",
"Comparator=vs IV (2 mpk)",
"Source unit=%"
] | 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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 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
- Species or population: fasted rabbits
- Oral expo... | (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",
"Species or population=rats",
"Oral exposure mode=oral administration",
"Dose=10 mg/kg",
"Comparator=vs IV",
"Source unit=%"
] | [
"Bioavailability report type=absolute",
"Species or population=fasted rabbits",
"Oral exposure mode=microemulsion (ME)",
"Dose=20 mg/kg",
"Source unit=%"
] | 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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 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",
"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_q3": 4.1... | {
"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
- Species or population: Mouse
- Oral exposure mode: po
- Dose: 7.1 mg... | (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",
"Species or population=rats",
"Oral exposure mode=oral administration",
"Dose=10 mg/kg",
"Comparator=vs IV",
"Source unit=%"
] | [
"Bioavailability report type=absolute",
"Species or population=Mouse",
"Oral exposure mode=po",
"Dose=7.1 mg/kg",
"Comparator=iv 3.6 mg/kg",
"Source unit=%"
] | 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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 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",
"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_q3": 4.1... | {
"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",
"Species or population=rats",
"Oral exposure mode=oral administration",
"Dose=10 mg/kg",
"Comparator=vs IV",
"Source unit=%"
] | [
"Bioavailability report type=absolute",
"Species or population=CD-1 mice",
"Oral exposure mode=oral gavage",
"Dose=12.5 mg/kg",
"Comparator=vs intravenous",
"Source unit=%"
] | 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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 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",
"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_q3": 4.1... | {
"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
- Supporting evidence: The authors report that NVP-DPP728 is a potent, selective, and s... | (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",
"Oral exposure mode=oral route",
"Outcome scale=Oral bioavailability (low < middle < high)"
] | [
"Bioavailability report type=unspecified",
"Outcome scale=Oral bioavailability (low < middle < high)"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 1 | 1 | 0 | 0.970218 | {
"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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 0.970218 | 0.982014 | 0.017986 | query_disjoint_ratio_conflict_gated.v25.1 | 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": "Oral bioavailability (low < middle < high)",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggrega... | {
"aggregation_method": "individual_record",
"display_measurement_text": "high",
"display_unit_text": "Oral bioavailability (low < middle < high)",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggrega... | 5,693 | 5,239 | 2,368 | 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
- Species or population: rats
- Extra details: dose-depende... | (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",
"Oral exposure mode=oral route",
"Outcome scale=Oral bioavailability (low < middle < high)"
] | [
"Bioavailability report type=unspecified",
"Species or population=rats",
"Outcome scale=Oral bioavailability (low < middle < high)"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 1 | 1 | 0 | 0.970218 | {
"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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 0.970218 | 0.982014 | 0.017986 | query_disjoint_ratio_conflict_gated.v25.1 | 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": "Oral bioavailability (low < middle < high)",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggrega... | {
"aggregation_method": "individual_record",
"display_measurement_text": "high",
"display_unit_text": "Oral bioavailability (low < middle < high)",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggrega... | 5,693 | 5,239 | 2,368 | 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
- Species or population: rodents and monkeys
- Extra details: characterized by rapid absorpt... | (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",
"Oral exposure mode=oral route",
"Outcome scale=Oral bioavailability (low < middle < high)"
] | [
"Bioavailability report type=unspecified",
"Species or population=rodents and monkeys",
"Outcome scale=Oral bioavailability (low < middle < high)"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 1 | 1 | 0 | 0.970218 | {
"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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 0.970218 | 0.982014 | 0.017986 | query_disjoint_ratio_conflict_gated.v25.1 | 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": "Oral bioavailability (low < middle < high)",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggrega... | {
"aggregation_method": "individual_record",
"display_measurement_text": "high",
"display_unit_text": "Oral bioavailability (low < middle < high)",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggrega... | 5,693 | 5,239 | 2,368 | 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
- Species or population: mice
- Extra details: The compound showed good overall phar... | (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",
"Species or population=high fat diet induced obese (DIO) mice",
"Oral exposure mode=oral administration",
"Dose=5 mg/kg",
"Source unit=%"
] | [
"Bioavailability report type=extent_f",
"Species or population=mice",
"Source unit=%"
] | 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": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"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 | 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"] |
End of preview. Expand in Data Studio
Oral V25.1
Categorical-conflict-cleaned revision of degree-capped Oral V25. All indistinguishable opposite-category groups are excluded from assay-transfer records, never from the canonical evidence library. Continuous disagreements are reported, not excluded. Test-only conflicts do not determine non-test exclusions. Previous exclusions and the entire official validation/test connected-universe training holdout are retained.
Prompts omit molecule-name fields and use canonical measurement/unit only, without source fallback. Known ordinal outcomes are low/middle/high and binary outcomes are substrate/not substrate. Queries show the outcome-independent unit or categorical scale, not their measurement or outcome-bearing support. Source metadata is retained.
The quantile-group ordinal extension has been reverted. Continuous and ordinal targets use the original sigmoid with center 0.4 SD and temperature 0.1, with calibration refitted on cleaned records in the inherited fit scopes. Reviewed identity/log10 transforms are unchanged; plain percentages remain unlogged. Binary targets are refitted from final numeric training pairs within each level. Test measurements participate only in the inherited variance eligibility gate, not in target calibration. The gate is <=0.5; undefined ratios are rejected.
Surviving training edges retain their ordering; no training backfill is performed. The inherited binary 75/25 trimming is reapplied after exclusions. Record caps are 6 per role for L2/L3/L4/L6 and 24 for L5; parent caps remain 4096 per role/family. Surviving evaluation queries are preserved and refilled toward 500 per split/level, covering underrepresented buckets first with deterministic ordering and unused-parent priority. ID pools use up to 50 Morgan-ranked records; OOD pools contain 8-10 records. No exclusions or holdout constraints are relaxed to fill the panels.
See cleanup_summary.json, calibration.json, record_coverage.json, and manifest.json for realized counts and provenance. Earlier V25.1 quantile targets are superseded.
Level: L2
Pair rows: {'train': 139625, 'validation_ranking': 23154, 'test_ranking': 22628}
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