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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>C#C[C@]1(O)CC[C@H]2[C@@H]3C... | (A) | train | c4ed6bff3597d6854a94146a0a71c721a715be993483bc884cf4adfbff4a138f | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_E6E2C376AEEBDEEF9EA0 | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_E6E2C376AEEBDEEF9EA0 | RAGOYPUPXAKGKH-XAKZXMRKSA-N | GCKFUYQCUCGESZ-BPIQYHPVSA-N | CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC | prandial_state=fed_unspecified | no_reported_external_condition | external | none_reported | [
"prandial_state=fed_unspecified"
] | [] | no_reported_reference | 2 | 13 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fed_unspecified",
"query_condition_scope": "external",
"retri... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.108333 | 792 | 793 | 1 | direct_context | null | RAGOYPUPXAKGKH-XAKZXMRKSA-N | GCKFUYQCUCGESZ-BPIQYHPVSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>CC(C)COCC(CN(Cc1ccccc1)c1cc... | (A) | train | 5446d9918ce7366130432cdbb60a35da8af9e4c2d2e52b6b85945828f6a9f2a1 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_D12DB0A8F186803097EB | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_D12DB0A8F186803097EB | RAGOYPUPXAKGKH-XAKZXMRKSA-N | UIEATEWHFDRYRU-UHFFFAOYSA-N | CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 | prandial_state=fed_unspecified | no_reported_external_condition | external | none_reported | [
"prandial_state=fed_unspecified"
] | [] | no_reported_reference | 2 | 7 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fed_unspecified",
"query_condition_scope": "external",
"retri... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.099099 | 791 | 793 | 2 | direct_context | null | RAGOYPUPXAKGKH-XAKZXMRKSA-N | UIEATEWHFDRYRU-UHFFFAOYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>O=c1n(CCCN2CCN(c3cccc(Cl)c3... | (A) | train | d040243f3bd936ac5bea50c32b3df4e82ff5298022a2b0c055c5e439dc2c9957 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_C5E9AAAC1094BDC1C431 | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_C5E9AAAC1094BDC1C431 | RAGOYPUPXAKGKH-XAKZXMRKSA-N | PHLBKPHSAVXXEF-UHFFFAOYSA-N | CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 | prandial_state=fed_unspecified | no_reported_external_condition | external | none_reported | [
"prandial_state=fed_unspecified"
] | [] | no_reported_reference | 2 | 22 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fed_unspecified",
"query_condition_scope": "external",
"retri... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.142857 | 790 | 793 | 3 | direct_context | null | RAGOYPUPXAKGKH-XAKZXMRKSA-N | PHLBKPHSAVXXEF-UHFFFAOYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>CNC(=O)[C@H](Cc1c[nH]c2cccc... | (A) | train | bfc69e28e50d1d84df38332b71034e90f2569cf26999c8bb2136e4399aaff63e | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_C11B5210B6D3B52DD5A7 | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_C11B5210B6D3B52DD5A7 | RAGOYPUPXAKGKH-XAKZXMRKSA-N | NITYDPDXAAFEIT-DYVFJYSZSA-N | CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C | prandial_state=fed_unspecified | no_reported_external_condition | external | none_reported | [
"prandial_state=fed_unspecified"
] | [] | no_reported_reference | 2 | 1 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fed_unspecified",
"query_condition_scope": "external",
"retri... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.073171 | 789 | 793 | 4 | direct_context | null | RAGOYPUPXAKGKH-XAKZXMRKSA-N | NITYDPDXAAFEIT-DYVFJYSZSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>C=C(C)[C@@H]1CCC(C)=C[C@H]1... | (B) | train | 1fbe587557f3c8883e4222d723dd8d8ba283e5d4a31d3e1546c09b74ff54888f | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_798DA53531BB4C298A6B | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_798DA53531BB4C298A6B | RAGOYPUPXAKGKH-XAKZXMRKSA-N | QHMBSVQNZZTUGM-ZWKOTPCHSA-N | CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O | prandial_state=fed_unspecified | no_reported_external_condition | external | none_reported | [
"prandial_state=fed_unspecified"
] | [] | no_reported_reference | 2 | 30 | 1 | 0.9 | 1 | 0 | far | 1 | 0.1 | 0.9 | 0.431055 | {
"nontransfer": 0.998832353479029,
"transfer": 0.0011676465209710422
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fed_unspecified",
"query_condition_scope": "external",
"retri... | 0.9 | 2.087899 | 0.001168 | 0.431055 | 0.001168 | 0.998832 | vote_mean | 0 | true | 0.089286 | 788 | 793 | 5 | direct_context | null | RAGOYPUPXAKGKH-XAKZXMRKSA-N | QHMBSVQNZZTUGM-ZWKOTPCHSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>Cc1ccnc2c1NC(=O)c1cccnc1N2C... | (A) | train | 22508da76bb2f48479de6813f183c6e3221f8e2a76f01866755ff0a97e1347ba | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02DBA2E9E35A2D9E38D4 | BIOCTX2_AF45B0ABF70694FBA24B | BIOCTX2_02DBA2E9E35A2D9E38D4 | BIOCTX2_AF45B0ABF70694FBA24B | RAGOYPUPXAKGKH-XAKZXMRKSA-N | NQDJXKOVJZTUJA-UHFFFAOYSA-N | CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 | prandial_state=fed_unspecified | release_profile=modified_release | external | external | [
"prandial_state=fed_unspecified"
] | [
"release_profile=modified_release"
] | different_external_condition | 2 | 2 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fed_unspecified",
"query_condition_scope": "external",
"retri... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.110092 | 787 | 793 | 6 | direct_context | null | RAGOYPUPXAKGKH-XAKZXMRKSA-N | NQDJXKOVJZTUJA-UHFFFAOYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>Cc1ccc(Cl)c(Nc2ccccc2C(=O)O... | (A) | train | aa2274dd53711527a0e6dcce8b652b5d9344cde7da2f71dc25b661df05e953ed | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_BCF276209901B0CB2C59 | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_BCF276209901B0CB2C59 | RAGOYPUPXAKGKH-XAKZXMRKSA-N | SBDNJUWAMKYJOX-UHFFFAOYSA-N | CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl | prandial_state=fed_unspecified | no_reported_external_condition | external | none_reported | [
"prandial_state=fed_unspecified"
] | [] | no_reported_reference | 2 | 1 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fed_unspecified",
"query_condition_scope": "external",
"retri... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.055046 | 786 | 793 | 7 | direct_context | null | RAGOYPUPXAKGKH-XAKZXMRKSA-N | SBDNJUWAMKYJOX-UHFFFAOYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>C[C@]12CC[C@@H]3c4ccc(O)cc4... | (B) | train | c0d1a81e593fc51fc80df0e001a88da4eee82e2dcd2e1e415303cd49add3426a | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_07FE3FAC31E94CBB9B27 | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_07FE3FAC31E94CBB9B27 | RAGOYPUPXAKGKH-XAKZXMRKSA-N | VWUXBMIQPBEWFH-WCCTWKNTSA-N | CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O | prandial_state=fed_unspecified | no_reported_external_condition | external | none_reported | [
"prandial_state=fed_unspecified"
] | [] | no_reported_reference | 2 | 10 | 1 | 1 | 1 | 0 | far | 1 | 0 | 1 | 0.431055 | {
"nontransfer": 0.9995380315767421,
"transfer": 0.0004619684232578964
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fed_unspecified",
"query_condition_scope": "external",
"retri... | 1 | 2.319888 | 0.000462 | 0.431055 | 0.000462 | 0.999538 | vote_mean | 0 | true | 0.082707 | 785 | 793 | 8 | direct_context | null | RAGOYPUPXAKGKH-XAKZXMRKSA-N | VWUXBMIQPBEWFH-WCCTWKNTSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>CCCOC(=O)N(CCC(=O)O)C1CCC(O... | (A) | train | d78497d86c8a03fd43988054ed53a2f7ce90b1720892cb6e14a02ca01e0e9652 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_113DF9E7342E0E7E5C02 | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_113DF9E7342E0E7E5C02 | RAGOYPUPXAKGKH-XAKZXMRKSA-N | MQRLPZDAPFRSOP-UHFFFAOYSA-N | CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | CCCOC(=O)N(CCC(=O)O)C1CCC(OC(C(C)N)C2CCCCC2)NC1 | prandial_state=fed_unspecified | no_reported_external_condition | external | none_reported | [
"prandial_state=fed_unspecified"
] | [] | no_reported_reference | 2 | 1 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fed_unspecified",
"query_condition_scope": "external",
"retri... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.079365 | 784 | 793 | 9 | direct_context | null | RAGOYPUPXAKGKH-XAKZXMRKSA-N | MQRLPZDAPFRSOP-UHFFFAOYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>Nc1ncnc2c1ncn2[C@]1(S(N)(=O... | (B) | train | 1b8ecc87fe0ab314492b0b13e7d30f3097deeba2bbf4ebc0e2d10b8502b10daa | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_53AE9DD3C260C79A5536 | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_53AE9DD3C260C79A5536 | RAGOYPUPXAKGKH-XAKZXMRKSA-N | GVADNNFIVHPBKE-CRKDRTNXSA-N | CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | Nc1ncnc2c1ncn2[C@]1(S(N)(=O)=O)O[C@H](CO)[C@@H](O)[C@H]1O | prandial_state=fed_unspecified | no_reported_external_condition | external | none_reported | [
"prandial_state=fed_unspecified"
] | [] | no_reported_reference | 2 | 1 | 1 | 1 | 1 | 0 | far | 1 | 0 | 1 | 0.431055 | {
"nontransfer": 0.9995380315767421,
"transfer": 0.0004619684232578964
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fed_unspecified",
"query_condition_scope": "external",
"retri... | 1 | 2.319888 | 0.000462 | 0.431055 | 0.000462 | 0.999538 | vote_mean | 0 | true | 0.123894 | 783 | 793 | 10 | direct_context | null | RAGOYPUPXAKGKH-XAKZXMRKSA-N | GVADNNFIVHPBKE-CRKDRTNXSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>O=C(N[C@H](CO)[C@H](O)c1ccc... | (A) | train | 248e780d3392ab69cbcdc4ba2f0f8db5cd3881fe8ffbdbcf7c0773a5be8fccc8 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_DA5354161E48B02360E7 | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_DA5354161E48B02360E7 | RAGOYPUPXAKGKH-XAKZXMRKSA-N | WIIZWVCIJKGZOK-RKDXNWHRSA-N | CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl | prandial_state=fed_unspecified | no_reported_external_condition | external | none_reported | [
"prandial_state=fed_unspecified"
] | [] | no_reported_reference | 2 | 4 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fed_unspecified",
"query_condition_scope": "external",
"retri... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.073394 | 782 | 793 | 11 | direct_context | null | RAGOYPUPXAKGKH-XAKZXMRKSA-N | WIIZWVCIJKGZOK-RKDXNWHRSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>O=C(O)[C@H]1/C(=C/CO)O[C@@H... | (A) | train | 7883059bab3c8ff503f10ebdb3560032f6818bc5d4addc345d8aef38200736da | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_06D3BDAED9F6FE3B5DD1 | BIOCTX2_02DBA2E9E35A2D9E38D4 | NULL_06D3BDAED9F6FE3B5DD1 | RAGOYPUPXAKGKH-XAKZXMRKSA-N | HZZVJAQRINQKSD-PBFISZAISA-N | CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 | prandial_state=fed_unspecified | no_reported_external_condition | external | none_reported | [
"prandial_state=fed_unspecified"
] | [] | no_reported_reference | 2 | 12 | 1 | 0.916667 | 1 | 1 | near | 1 | 0.916667 | 0.083333 | 0.431055 | {
"nontransfer": 0.30434244171895397,
"transfer": 0.695657558281046
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fed_unspecified",
"query_condition_scope": "external",
"retri... | 0.083333 | 0.193324 | 0.695658 | 0.431055 | 0.695658 | 0.304342 | vote_mean | 1 | true | 0.096154 | 781 | 793 | 12 | direct_context | null | RAGOYPUPXAKGKH-XAKZXMRKSA-N | HZZVJAQRINQKSD-PBFISZAISA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>CC[C@@H](C(N)=O)N1CCCC1=O</... | (A) | train | 9c2830075622295c3ad7227eec7d10a8ed073905e4ac1a8d8d95fef30ce35d1e | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_1840AB17EAFB8011836D | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_1840AB17EAFB8011836D | ADUKCCWBEDSMEB-NSHDSACASA-N | HPHUVLMMVZITSG-LURJTMIESA-N | CC(C)NC[C@H](O)COc1ccc(O)cc1 | CC[C@@H](C(N)=O)N1CCCC1=O | release_profile=modified_release | no_reported_external_condition | external | none_reported | [
"release_profile=modified_release"
] | [] | no_reported_reference | 4 | 40 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "release_profile=modified_release",
"query_condition_scope": "external",
"ret... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.115385 | 1,138 | 1,139 | 1 | direct_context | null | ADUKCCWBEDSMEB-NSHDSACASA-N | HPHUVLMMVZITSG-LURJTMIESA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>O=C(OC1CC2CC3CC(C1)N2CC3O)c... | (A) | train | 3c2bb39c43a7aff1af5f14c38cbc5c119b6d54cf28717e539518faf7ecd6b1f3 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_7FA2608B685623362D3F | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_7FA2608B685623362D3F | ADUKCCWBEDSMEB-NSHDSACASA-N | MLWGAEVSWJXOQJ-UHFFFAOYSA-N | CC(C)NC[C@H](O)COc1ccc(O)cc1 | O=C(OC1CC2CC3CC(C1)N2CC3O)c1c[nH]c2ccccc12 | release_profile=modified_release | no_reported_external_condition | external | none_reported | [
"release_profile=modified_release"
] | [] | no_reported_reference | 4 | 2 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "release_profile=modified_release",
"query_condition_scope": "external",
"ret... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.072464 | 1,137 | 1,139 | 2 | direct_context | null | ADUKCCWBEDSMEB-NSHDSACASA-N | MLWGAEVSWJXOQJ-UHFFFAOYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>CN[C@H](C)Cc1ccccc1</SMILES... | (A) | train | ac58383db2dee6500fab298e58738d77db6da43e9195c2a8f380ea444aadc122 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_F3ED2EFA4EC0BCEBCC76 | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_F3ED2EFA4EC0BCEBCC76 | ADUKCCWBEDSMEB-NSHDSACASA-N | MYWUZJCMWCOHBA-SECBINFHSA-N | CC(C)NC[C@H](O)COc1ccc(O)cc1 | CN[C@H](C)Cc1ccccc1 | release_profile=modified_release | no_reported_external_condition | external | none_reported | [
"release_profile=modified_release"
] | [] | no_reported_reference | 4 | 2 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "release_profile=modified_release",
"query_condition_scope": "external",
"ret... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.186047 | 1,136 | 1,139 | 3 | direct_context | null | ADUKCCWBEDSMEB-NSHDSACASA-N | MYWUZJCMWCOHBA-SECBINFHSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>CC(=O)[C@]1(O)C=C[C@H]2[C@H... | (B) | train | 9d433c943ef76ccf630ab766aaa45ad74774a83b55e85408fb7f12fbe7e8847e | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_3D45A416C6A6E25504F5 | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_3D45A416C6A6E25504F5 | ADUKCCWBEDSMEB-NSHDSACASA-N | MMYAHWMMNIFPHT-GKZIKETMSA-N | CC(C)NC[C@H](O)COc1ccc(O)cc1 | CC(=O)[C@]1(O)C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5 | release_profile=modified_release | no_reported_external_condition | external | none_reported | [
"release_profile=modified_release"
] | [] | no_reported_reference | 4 | 1 | 1 | 1 | 1 | 0 | far | 1 | 0 | 1 | 0.431055 | {
"nontransfer": 0.9995380315767421,
"transfer": 0.0004619684232578964
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "release_profile=modified_release",
"query_condition_scope": "external",
"ret... | 1 | 2.319888 | 0.000462 | 0.431055 | 0.000462 | 0.999538 | vote_mean | 0 | true | 0.078947 | 1,135 | 1,139 | 4 | direct_context | null | ADUKCCWBEDSMEB-NSHDSACASA-N | MMYAHWMMNIFPHT-GKZIKETMSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>Cc1c(-c2ccc(-c3ccccc3F)cc2)... | (A) | train | 70f9de933c0684a691061cdf03d1623408d181c8633c580fc2e854655aadae93 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_3EBEC711ABC7E5B0BCE4 | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_3EBEC711ABC7E5B0BCE4 | ADUKCCWBEDSMEB-NSHDSACASA-N | PHEZJEYUWHETKO-UHFFFAOYSA-N | CC(C)NC[C@H](O)COc1ccc(O)cc1 | Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O | release_profile=modified_release | no_reported_external_condition | external | none_reported | [
"release_profile=modified_release"
] | [] | no_reported_reference | 4 | 4 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "release_profile=modified_release",
"query_condition_scope": "external",
"ret... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.073529 | 1,134 | 1,139 | 5 | direct_context | null | ADUKCCWBEDSMEB-NSHDSACASA-N | PHEZJEYUWHETKO-UHFFFAOYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>COc1ccc2cc([C@H](C)C(=O)OCC... | (B) | train | 6371299eab7facfeb2750b06ebfc967a3771a8784598953cbeaa1e83db1656ff | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_66F9237F53FDDA6CCB2B | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_66F9237F53FDDA6CCB2B | ADUKCCWBEDSMEB-NSHDSACASA-N | AKFJWRDCWYYTIG-ZDUSSCGKSA-N | CC(C)NC[C@H](O)COc1ccc(O)cc1 | COc1ccc2cc([C@H](C)C(=O)OCCCCO[N+](=O)[O-])ccc2c1 | release_profile=modified_release | no_reported_external_condition | external | none_reported | [
"release_profile=modified_release"
] | [] | no_reported_reference | 4 | 1 | 1 | 1 | 1 | 0 | far | 1 | 0 | 1 | 0.431055 | {
"nontransfer": 0.9995380315767421,
"transfer": 0.0004619684232578964
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "release_profile=modified_release",
"query_condition_scope": "external",
"ret... | 1 | 2.319888 | 0.000462 | 0.431055 | 0.000462 | 0.999538 | vote_mean | 0 | true | 0.177419 | 1,133 | 1,139 | 6 | direct_context | null | ADUKCCWBEDSMEB-NSHDSACASA-N | AKFJWRDCWYYTIG-ZDUSSCGKSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>COc1cc(N2CCC(N3CCN(C)CC3)CC... | (A) | train | 6d03edb9160f5cd5c5ad9ebf2168c62d0ff3b063874441a3a87bf2c779b0ad20 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_05C03C28BC7E125E1FF9 | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_05C03C28BC7E125E1FF9 | ADUKCCWBEDSMEB-NSHDSACASA-N | AILRADAXUVEEIR-UHFFFAOYSA-N | CC(C)NC[C@H](O)COc1ccc(O)cc1 | COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 | release_profile=modified_release | no_reported_external_condition | external | none_reported | [
"release_profile=modified_release"
] | [] | no_reported_reference | 4 | 1 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "release_profile=modified_release",
"query_condition_scope": "external",
"ret... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.078652 | 1,132 | 1,139 | 7 | direct_context | null | ADUKCCWBEDSMEB-NSHDSACASA-N | AILRADAXUVEEIR-UHFFFAOYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>NC(=O)c1ncn([C@H]2O[C@@H](C... | (B) | train | 3ba6f117550e3c35133372f022e7cb0420f2384f8808fb9acc89006ba3e3cd40 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_30EF6594DA1FEA9DD984 | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_30EF6594DA1FEA9DD984 | ADUKCCWBEDSMEB-NSHDSACASA-N | IWUCXVSUMQZMFG-RGDLXGNYSA-N | CC(C)NC[C@H](O)COc1ccc(O)cc1 | NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)n1 | release_profile=modified_release | no_reported_external_condition | external | none_reported | [
"release_profile=modified_release"
] | [] | no_reported_reference | 4 | 3 | 1 | 1 | 1 | 0 | far | 1 | 0 | 1 | 0.431055 | {
"nontransfer": 0.9995380315767421,
"transfer": 0.0004619684232578964
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "release_profile=modified_release",
"query_condition_scope": "external",
"ret... | 1 | 2.319888 | 0.000462 | 0.431055 | 0.000462 | 0.999538 | vote_mean | 0 | true | 0.080645 | 1,131 | 1,139 | 8 | direct_context | null | ADUKCCWBEDSMEB-NSHDSACASA-N | IWUCXVSUMQZMFG-RGDLXGNYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>O=C(O)C[C@H]1CC[C@H](c2ccc(... | (A) | train | 826552195d816ce5973e49ac4b195de035047b765e2a55192a199046166a229a | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_07652F0F46D45A530FC7 | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_07652F0F46D45A530FC7 | ADUKCCWBEDSMEB-NSHDSACASA-N | GXALXAKNHIROPE-QAQDUYKDSA-N | CC(C)NC[C@H](O)COc1ccc(O)cc1 | O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1 | release_profile=modified_release | no_reported_external_condition | external | none_reported | [
"release_profile=modified_release"
] | [] | no_reported_reference | 4 | 3 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "release_profile=modified_release",
"query_condition_scope": "external",
"ret... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.09589 | 1,130 | 1,139 | 9 | direct_context | null | ADUKCCWBEDSMEB-NSHDSACASA-N | GXALXAKNHIROPE-QAQDUYKDSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>COc1cc([C@@H]2[C@H]3CO[C@@]... | (B) | train | 0fc4ae48f4509b9b74ea4af2ad976022055ce8bac47cb1a93d0385be440ab54c | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_15D246C35C79B9B6475A | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_15D246C35C79B9B6475A | ADUKCCWBEDSMEB-NSHDSACASA-N | CYGIJEJDYJOUAN-JSGXPVSSSA-N | CC(C)NC[C@H](O)COc1ccc(O)cc1 | COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O | release_profile=modified_release | no_reported_external_condition | external | none_reported | [
"release_profile=modified_release"
] | [] | no_reported_reference | 4 | 1 | 1 | 1 | 1 | 0 | far | 1 | 0 | 1 | 0.431055 | {
"nontransfer": 0.9995380315767421,
"transfer": 0.0004619684232578964
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "release_profile=modified_release",
"query_condition_scope": "external",
"ret... | 1 | 2.319888 | 0.000462 | 0.431055 | 0.000462 | 0.999538 | vote_mean | 0 | true | 0.107143 | 1,129 | 1,139 | 10 | direct_context | null | ADUKCCWBEDSMEB-NSHDSACASA-N | CYGIJEJDYJOUAN-JSGXPVSSSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>Cc1cn([C@@H]2C[C@@H](O)[C@H... | (A) | train | e0ea21cfc3ed94b6e9054ec059d588fb82a1dbee2790bad4ff6ab0b81dc6e5ae | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_6AA5AA596F43EF4B4A1E | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_6AA5AA596F43EF4B4A1E | ADUKCCWBEDSMEB-NSHDSACASA-N | IQFYYKKMVGJFEH-CSMHCCOUSA-N | CC(C)NC[C@H](O)COc1ccc(O)cc1 | Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O | release_profile=modified_release | no_reported_external_condition | external | none_reported | [
"release_profile=modified_release"
] | [] | no_reported_reference | 4 | 1 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "release_profile=modified_release",
"query_condition_scope": "external",
"ret... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.078125 | 1,128 | 1,139 | 11 | direct_context | null | ADUKCCWBEDSMEB-NSHDSACASA-N | IQFYYKKMVGJFEH-CSMHCCOUSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>CNS(=O)(=O)CCc1ccc2[nH]cc(C... | (A) | train | cf8b95149f49f22f87c9dc155484185e6846185c7236bd62c695eaa410f48310 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_77FCA46D26FA87AEFD70 | BIOCTX2_02E4BDDE1F447BFBBAC2 | NULL_77FCA46D26FA87AEFD70 | ADUKCCWBEDSMEB-NSHDSACASA-N | AMKVXSZCKVJAGH-UHFFFAOYSA-N | CC(C)NC[C@H](O)COc1ccc(O)cc1 | CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 | release_profile=modified_release | no_reported_external_condition | external | none_reported | [
"release_profile=modified_release"
] | [] | no_reported_reference | 4 | 22 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "release_profile=modified_release",
"query_condition_scope": "external",
"ret... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.1 | 1,127 | 1,139 | 12 | direct_context | null | ADUKCCWBEDSMEB-NSHDSACASA-N | AMKVXSZCKVJAGH-UHFFFAOYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>C[C@@H](NCCCc1cccc(C(F)(F)F... | (B) | train | 84ff4ba8d64d76f0eb7c2b4d37c44a971e0a906896e26ecdb991e60eea9db084 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_0417978689AE09AD4A94 | NULL_FB12E799B8130FCDEEAD | BIOCTX2_0417978689AE09AD4A94 | NULL_FB12E799B8130FCDEEAD | DKJJVAGXPKPDRL-UHFFFAOYSA-N | VDHAWDNDOKGFTD-MRXNPFEDSA-N | O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O | C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 2 | 10 | 1 | 0.8 | 0 | 1 | far | 0 | 0.8 | 0.8 | 0.431055 | {
"nontransfer": 0.9970518988943825,
"transfer": 0.0029481011056175115
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 0.8 | 1.85591 | 0.002948 | 0.431055 | 0.002948 | 0.997052 | vote_mean | 0 | true | 0.063492 | 532 | 533 | 1 | direct_context | null | DKJJVAGXPKPDRL-UHFFFAOYSA-N | VDHAWDNDOKGFTD-MRXNPFEDSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>CC(C)c1cc2[nH]c(=O)n(NS(C)(... | (B) | train | b308a5ba2798458b02955fb2ba75bde3904c02ab42028a22196b33fef5862902 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_0417978689AE09AD4A94 | NULL_0CCEBE5F32307891949A | BIOCTX2_0417978689AE09AD4A94 | NULL_0CCEBE5F32307891949A | DKJJVAGXPKPDRL-UHFFFAOYSA-N | MCECSFFXUPEPDB-UHFFFAOYSA-N | O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O | CC(C)c1cc2[nH]c(=O)n(NS(C)(=O)=O)c(=O)c2cc1-c1ccnn1C | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 2 | 2 | 1 | 1 | 0 | 1 | far | 0 | 1 | 1 | 0.431055 | {
"nontransfer": 0.9995380315767421,
"transfer": 0.0004619684232578964
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 1 | 2.319888 | 0.000462 | 0.431055 | 0.000462 | 0.999538 | vote_mean | 0 | true | 0.088235 | 531 | 533 | 2 | direct_context | null | DKJJVAGXPKPDRL-UHFFFAOYSA-N | MCECSFFXUPEPDB-UHFFFAOYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>C=C1CC[C@H](O)C/C1=C/C=C1\C... | (A) | train | 9bf92b974d201e9d951da6829355e96b02e24088b5c23472fa34aff38d016308 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_0417978689AE09AD4A94 | NULL_6A6B4B5C6F41DC0F4336 | BIOCTX2_0417978689AE09AD4A94 | NULL_6A6B4B5C6F41DC0F4336 | DKJJVAGXPKPDRL-UHFFFAOYSA-N | JWUBBDSIWDLEOM-DTOXIADCSA-N | O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O | C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12 | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 2 | 2 | 1 | 1 | 0 | 0 | near | 0 | 0 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.038961 | 530 | 533 | 3 | direct_context | null | DKJJVAGXPKPDRL-UHFFFAOYSA-N | JWUBBDSIWDLEOM-DTOXIADCSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>CCCC1CNCCN1C(N)=O</SMILES>
... | (B) | train | 2afc6e590e80d3545d095ea0e1dbffe1c4975616d41ce38bedae753cf4acb31f | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_0417978689AE09AD4A94 | NULL_5A5E3CD7A5EEE2E375D3 | BIOCTX2_0417978689AE09AD4A94 | NULL_5A5E3CD7A5EEE2E375D3 | DKJJVAGXPKPDRL-UHFFFAOYSA-N | KMKSTXDILQOMRY-UHFFFAOYSA-N | O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O | CCCC1CNCCN1C(N)=O | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 2 | 1 | 1 | 1 | 0 | 1 | far | 0 | 1 | 1 | 0.431055 | {
"nontransfer": 0.9995380315767421,
"transfer": 0.0004619684232578964
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 1 | 2.319888 | 0.000462 | 0.431055 | 0.000462 | 0.999538 | vote_mean | 0 | true | 0.038462 | 529 | 533 | 4 | direct_context | null | DKJJVAGXPKPDRL-UHFFFAOYSA-N | KMKSTXDILQOMRY-UHFFFAOYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>CN(C)CCC1=C(Cc2cccnn2)c2ccc... | (B) | train | 24224932f6b5e76cc4131f4f535b2434de58dce8f102503cc0530d292f09b954 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_0417978689AE09AD4A94 | NULL_BC4D8B14DC8B169C2E7E | BIOCTX2_0417978689AE09AD4A94 | NULL_BC4D8B14DC8B169C2E7E | DKJJVAGXPKPDRL-UHFFFAOYSA-N | YVEWHDHDFNFTCD-UHFFFAOYSA-N | O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O | CN(C)CCC1=C(Cc2cccnn2)c2ccc(F)cc2C1 | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 2 | 1 | 1 | 1 | 0 | 1 | far | 0 | 1 | 1 | 0.431055 | {
"nontransfer": 0.9995380315767421,
"transfer": 0.0004619684232578964
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 1 | 2.319888 | 0.000462 | 0.431055 | 0.000462 | 0.999538 | vote_mean | 0 | true | 0.060606 | 528 | 533 | 5 | direct_context | null | DKJJVAGXPKPDRL-UHFFFAOYSA-N | YVEWHDHDFNFTCD-UHFFFAOYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>C[C@H]1O[C@@H](O[C@H]2[C@@H... | (B) | train | 11ccc2cdd394b2d86a8c1f2eb1700db013b4ec9f8ac18cbfcab1b7d1c32598f6 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_0417978689AE09AD4A94 | NULL_450C9479897A869F78E2 | BIOCTX2_0417978689AE09AD4A94 | NULL_450C9479897A869F78E2 | DKJJVAGXPKPDRL-UHFFFAOYSA-N | LTMHDMANZUZIPE-PUGKRICDSA-N | O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 2 | 165 | 1 | 1 | 0 | 1 | far | 0 | 1 | 1 | 0.431055 | {
"nontransfer": 0.9995380315767421,
"transfer": 0.0004619684232578964
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 1 | 2.319888 | 0.000462 | 0.431055 | 0.000462 | 0.999538 | vote_mean | 0 | true | 0.057471 | 527 | 533 | 6 | direct_context | null | DKJJVAGXPKPDRL-UHFFFAOYSA-N | LTMHDMANZUZIPE-PUGKRICDSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>CC(C)CC(CN)CC(=O)O</SMILES>... | (B) | train | da6093a83adbe881cf8c8feb033760589f244cfaa544f15d978cb8c7642b352f | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_0417978689AE09AD4A94 | NULL_5C47E19367AF980B3B86 | BIOCTX2_0417978689AE09AD4A94 | NULL_5C47E19367AF980B3B86 | DKJJVAGXPKPDRL-UHFFFAOYSA-N | AYXYPKUFHZROOJ-UHFFFAOYSA-N | O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O | CC(C)CC(CN)CC(=O)O | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 2 | 2 | 1 | 1 | 0 | 1 | far | 0 | 1 | 1 | 0.431055 | {
"nontransfer": 0.9995380315767421,
"transfer": 0.0004619684232578964
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 1 | 2.319888 | 0.000462 | 0.431055 | 0.000462 | 0.999538 | vote_mean | 0 | true | 0.069767 | 526 | 533 | 7 | direct_context | null | DKJJVAGXPKPDRL-UHFFFAOYSA-N | AYXYPKUFHZROOJ-UHFFFAOYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>c1ccc(C(CC2=NCCN2)c2ccccn2)... | (B) | train | 034ecc3fb56880d9723f57cbfd0fe12ff1601ca4e277eb1a34d7afbd8c78302d | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_0417978689AE09AD4A94 | NULL_D1F0C833F75492B1DF01 | BIOCTX2_0417978689AE09AD4A94 | NULL_D1F0C833F75492B1DF01 | DKJJVAGXPKPDRL-UHFFFAOYSA-N | TYZQFNOLWJGHRZ-UHFFFAOYSA-N | O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O | c1ccc(C(CC2=NCCN2)c2ccccn2)cc1 | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 2 | 1 | 1 | 1 | 0 | 1 | far | 0 | 1 | 1 | 0.431055 | {
"nontransfer": 0.9995380315767421,
"transfer": 0.0004619684232578964
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 1 | 2.319888 | 0.000462 | 0.431055 | 0.000462 | 0.999538 | vote_mean | 0 | true | 0.09434 | 525 | 533 | 8 | direct_context | null | DKJJVAGXPKPDRL-UHFFFAOYSA-N | TYZQFNOLWJGHRZ-UHFFFAOYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>C[C@@H]1C[C@H]2[C@@H]3CCC4=... | (A) | train | ee89d7d7566c10606ba501b7c012d5f3fb60e62b04f81090ec926e68455c6cfd | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_0417978689AE09AD4A94 | NULL_A796FD94159A7689E10E | BIOCTX2_0417978689AE09AD4A94 | NULL_A796FD94159A7689E10E | DKJJVAGXPKPDRL-UHFFFAOYSA-N | QLIIKPVHVRXHRI-CXSFZGCWSA-N | O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 2 | 2 | 1 | 1 | 0 | 0 | near | 0 | 0 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.068493 | 524 | 533 | 9 | direct_context | null | DKJJVAGXPKPDRL-UHFFFAOYSA-N | QLIIKPVHVRXHRI-CXSFZGCWSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>COc1cc(C)c(/C=C/C(C)=C/C=C/... | (B) | train | a8e1ac3dc77cf067243e844634d3ede8e9e88d311dd6c7dd64c0c05676294131 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_0417978689AE09AD4A94 | BIOCTX2_448C7FB4128B56A0D7F0 | BIOCTX2_0417978689AE09AD4A94 | BIOCTX2_448C7FB4128B56A0D7F0 | DKJJVAGXPKPDRL-UHFFFAOYSA-N | IHUNBGSDBOWDMA-AQFIFDHZSA-N | O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O | COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C | prandial_state=fasted | prandial_state=fed_unspecified | external | external | [
"prandial_state=fasted"
] | [
"prandial_state=fed_unspecified"
] | different_external_condition | 2 | 2 | 1 | 1 | 0 | 1 | far | 0 | 1 | 1 | 0.431055 | {
"nontransfer": 0.9995380315767421,
"transfer": 0.0004619684232578964
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 1 | 2.319888 | 0.000462 | 0.431055 | 0.000462 | 0.999538 | vote_mean | 0 | true | 0.083333 | 523 | 533 | 10 | direct_context | null | DKJJVAGXPKPDRL-UHFFFAOYSA-N | IHUNBGSDBOWDMA-AQFIFDHZSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>CCCCCCCCCCCCOC(=O)[C@H](C)N... | (B) | train | 63593419edb38c4bedbde923ead22c2d4aa1cd727a20b1dbbac5b409f94f1cac | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_0417978689AE09AD4A94 | NULL_2D3E2C24A5BE1094BFA8 | BIOCTX2_0417978689AE09AD4A94 | NULL_2D3E2C24A5BE1094BFA8 | DKJJVAGXPKPDRL-UHFFFAOYSA-N | CTGVPGIEMDYYMW-ZWKOTPCHSA-N | O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O | CCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)[C@H](N)C(C)C | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 2 | 1 | 1 | 1 | 0 | 1 | far | 0 | 1 | 1 | 0.431055 | {
"nontransfer": 0.9995380315767421,
"transfer": 0.0004619684232578964
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 1 | 2.319888 | 0.000462 | 0.431055 | 0.000462 | 0.999538 | vote_mean | 0 | true | 0.055556 | 522 | 533 | 11 | direct_context | null | DKJJVAGXPKPDRL-UHFFFAOYSA-N | CTGVPGIEMDYYMW-ZWKOTPCHSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>O=c1[nH]c(=O)n([C@H]2C[C@H]... | (B) | train | 0375f9e2a30073969d3f7a6b9a5939c8e91d3b2f47108f98439ba3419c8a5e74 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_0417978689AE09AD4A94 | NULL_12720245580761E1BD99 | BIOCTX2_0417978689AE09AD4A94 | NULL_12720245580761E1BD99 | DKJJVAGXPKPDRL-UHFFFAOYSA-N | ODKNJVUHOIMIIZ-RRKCRQDMSA-N | O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 2 | 2 | 1 | 1 | 0 | 1 | far | 0 | 1 | 1 | 0.431055 | {
"nontransfer": 0.9995380315767421,
"transfer": 0.0004619684232578964
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 1 | 2.319888 | 0.000462 | 0.431055 | 0.000462 | 0.999538 | vote_mean | 0 | true | 0.086207 | 521 | 533 | 12 | direct_context | null | DKJJVAGXPKPDRL-UHFFFAOYSA-N | ODKNJVUHOIMIIZ-RRKCRQDMSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>NCCC(OC1CNCCC1c1cc(C(=O)O)c... | (A) | train | 12c02e31372e72658025c34fd1a42e52a65bc4710df4cad0122947f5861bb435 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_058944491666C75FB0BB | NULL_F79BC1E52D2E86FE87E0 | BIOCTX2_058944491666C75FB0BB | NULL_F79BC1E52D2E86FE87E0 | CFBUZOUXXHZCFB-UHFFFAOYSA-N | QDHNNYLOJMCYCC-UHFFFAOYSA-N | COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1 | NCCC(OC1CNCCC1c1cc(C(=O)O)cc(O)c1O)(c1ccccc1)c1ccccc1 | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 1 | 1 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.139535 | 1,399 | 1,400 | 1 | direct_context | null | CFBUZOUXXHZCFB-UHFFFAOYSA-N | QDHNNYLOJMCYCC-UHFFFAOYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>NC(=O)C(CCc1ccccc1)C(N)=O</... | (A) | train | 60ae5c76d4826d5a84e34affd043690ed92b20bf80d1cc74473caf8202476a31 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_058944491666C75FB0BB | NULL_AC267743C519FD8B7E71 | BIOCTX2_058944491666C75FB0BB | NULL_AC267743C519FD8B7E71 | CFBUZOUXXHZCFB-UHFFFAOYSA-N | STEHUTPTKQGTOT-UHFFFAOYSA-N | COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1 | NC(=O)C(CCc1ccccc1)C(N)=O | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 1 | 2 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.129032 | 1,398 | 1,400 | 2 | direct_context | null | CFBUZOUXXHZCFB-UHFFFAOYSA-N | STEHUTPTKQGTOT-UHFFFAOYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>CCc1cccc2c3c([nH]c12)[C@@](... | (A) | train | 992031ba2f04697f32443ac00c8caf604c36964d57a674f03bf7ee9ff91aa44f | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_058944491666C75FB0BB | NULL_5C19D4AEC29D99A88F21 | BIOCTX2_058944491666C75FB0BB | NULL_5C19D4AEC29D99A88F21 | CFBUZOUXXHZCFB-UHFFFAOYSA-N | NNYBQONXHNTVIJ-QGZVFWFLSA-N | COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1 | CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O)OCC3 | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 1 | 1 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.123457 | 1,397 | 1,400 | 3 | direct_context | null | CFBUZOUXXHZCFB-UHFFFAOYSA-N | NNYBQONXHNTVIJ-QGZVFWFLSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>Cc1nc2n(c(=O)c1CCN1CCC(c3no... | (A) | train | 9ff1c0c0790753fb409af12f77b38220defd17bc57fce5bdf01410df432048a7 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_058944491666C75FB0BB | NULL_DFEBF556919326514FA9 | BIOCTX2_058944491666C75FB0BB | NULL_DFEBF556919326514FA9 | CFBUZOUXXHZCFB-UHFFFAOYSA-N | ABWPQNZPAOAQSG-UHFFFAOYSA-N | COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1 | Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CC(O)CC2 | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 1 | 1 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.1 | 1,396 | 1,400 | 4 | direct_context | null | CFBUZOUXXHZCFB-UHFFFAOYSA-N | ABWPQNZPAOAQSG-UHFFFAOYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>CCOC(=O)OC(C)OC(=O)[C@@H]1N... | (A) | train | 9fcf346f0c01ffd8fcdf46a20294203e172669cd93a8efb81712f96c117df1dc | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_058944491666C75FB0BB | NULL_4191C77B2517F545067E | BIOCTX2_058944491666C75FB0BB | NULL_4191C77B2517F545067E | CFBUZOUXXHZCFB-UHFFFAOYSA-N | PFOLLRNADZZWEX-FFGRCDKISA-N | COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1 | CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 1 | 2 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.139785 | 1,395 | 1,400 | 5 | direct_context | null | CFBUZOUXXHZCFB-UHFFFAOYSA-N | PFOLLRNADZZWEX-FFGRCDKISA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>CCN(CC)C(=O)N[C@H]1C[C@@H]2... | (A) | train | 0cba80e4cc973dfda32437aa2d987ba8e32063ca65914a96aaffbf733d0ea2f1 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_058944491666C75FB0BB | NULL_D89B8D69B2FA9901B256 | BIOCTX2_058944491666C75FB0BB | NULL_D89B8D69B2FA9901B256 | CFBUZOUXXHZCFB-UHFFFAOYSA-N | JOAHPSVPXZTVEP-YXJHDRRASA-N | COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1 | CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 1 | 13 | 1 | 0.846154 | 1 | 1 | near | 1 | 0.846154 | 0.153846 | 0.431055 | {
"nontransfer": 0.45701223504378885,
"transfer": 0.5429877649562111
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 0.153846 | 0.356906 | 0.542988 | 0.431055 | 0.542988 | 0.457012 | vote_mean | 1 | false | 0.11236 | 1,394 | 1,400 | 6 | direct_context | null | CFBUZOUXXHZCFB-UHFFFAOYSA-N | JOAHPSVPXZTVEP-YXJHDRRASA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>C[C@@H](Nc1cc(NS(=O)(=O)N2C... | (A) | train | 8c589c3b443ae9237575cdfbb36b309a5a3124fcefa3a2a8b2f4ab1aca6e03ba | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_058944491666C75FB0BB | NULL_B5CB81829D123DCF4FE7 | BIOCTX2_058944491666C75FB0BB | NULL_B5CB81829D123DCF4FE7 | CFBUZOUXXHZCFB-UHFFFAOYSA-N | QVKPEMXUBULFBM-RISCZKNCSA-N | COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1 | C[C@@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 1 | 1 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.091837 | 1,393 | 1,400 | 7 | direct_context | null | CFBUZOUXXHZCFB-UHFFFAOYSA-N | QVKPEMXUBULFBM-RISCZKNCSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>Nc1ccn([C@H]2CC[C@@H](CO)O2... | (A) | train | adab5ecfab4645c5a4b70edec8a88570c6a72d459b7b4297eb9f28ef33b1331a | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_058944491666C75FB0BB | NULL_D4BC566E4F72D3D2FAF8 | BIOCTX2_058944491666C75FB0BB | NULL_D4BC566E4F72D3D2FAF8 | CFBUZOUXXHZCFB-UHFFFAOYSA-N | WREGKURFCTUGRC-POYBYMJQSA-N | COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1 | Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1 | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 1 | 40 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.106667 | 1,392 | 1,400 | 8 | direct_context | null | CFBUZOUXXHZCFB-UHFFFAOYSA-N | WREGKURFCTUGRC-POYBYMJQSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>COc1cc2c(N)nc(N3CCN(C(=O)OC... | (A) | train | a801a0b15845400e4a55e1e7202a79223e0617160198b00290010c8de61397f4 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_058944491666C75FB0BB | NULL_74D2B49AF6DE4E2E600D | BIOCTX2_058944491666C75FB0BB | NULL_74D2B49AF6DE4E2E600D | CFBUZOUXXHZCFB-UHFFFAOYSA-N | YNZXWQJZEDLQEG-UHFFFAOYSA-N | COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1 | COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 1 | 3 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.151163 | 1,391 | 1,400 | 9 | direct_context | null | CFBUZOUXXHZCFB-UHFFFAOYSA-N | YNZXWQJZEDLQEG-UHFFFAOYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>CCn1cc(C(=O)O)c(=O)c2cc(F)c... | (A) | train | 9d135a71bda1d89ca7b0137fe1b378adc7041ea7ebb82622f014affe667e6fc8 | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_058944491666C75FB0BB | NULL_D43FE11F386CD61E8DE9 | BIOCTX2_058944491666C75FB0BB | NULL_D43FE11F386CD61E8DE9 | CFBUZOUXXHZCFB-UHFFFAOYSA-N | FHFYDNQZQSQIAI-UHFFFAOYSA-N | COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 1 | 25 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.1375 | 1,390 | 1,400 | 10 | direct_context | null | CFBUZOUXXHZCFB-UHFFFAOYSA-N | FHFYDNQZQSQIAI-UHFFFAOYSA-N | null | null | null | null |
You are comparing two molecules for human absolute oral bioavailability. Oral bioavailability is the fraction of an orally administered dose that reaches systemic circulation unchanged and reflects intestinal absorption together with first-pass gut and hepatic metabolism.
Molecule A
<SMILES>CN(c1nccc(=O)[nH]1)C1CCN(c2... | (A) | train | 1389b3631dd43a26ff363c67954eef10523a99900191d12d0bad7897f05c227f | null | null | null | null | null | null | null | Bioavailability_Ma | bioavailability_context_conditioned_selected_v1 | v7_frozen_degree24_circle | BIOCTX2_058944491666C75FB0BB | NULL_B4846397B639FB6CC96A | BIOCTX2_058944491666C75FB0BB | NULL_B4846397B639FB6CC96A | CFBUZOUXXHZCFB-UHFFFAOYSA-N | PVLJETXTTWAYEW-UHFFFAOYSA-N | COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1 | CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | prandial_state=fasted | no_reported_external_condition | external | none_reported | [
"prandial_state=fasted"
] | [] | no_reported_reference | 1 | 15 | 1 | 1 | 1 | 1 | near | 1 | 1 | 0 | 0.431055 | {
"nontransfer": 0.16798161486607555,
"transfer": 0.8320183851339245
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | continuous | {
"calibration_sha256": "fc6177587eb1164156bfb53804f341753e23d6b7b91129c7680c17c0e5edae52",
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "continuous",
"query_condition_group": "prandial_state=fasted",
"query_condition_scope": "external",
"retrieval_stra... | 0 | 0 | 0.832018 | 0.431055 | 0.832018 | 0.167982 | vote_mean | 1 | true | 0.084211 | 1,389 | 1,400 | 11 | direct_context | null | CFBUZOUXXHZCFB-UHFFFAOYSA-N | PVLJETXTTWAYEW-UHFFFAOYSA-N | null | null | null | null |
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