reference_prompt string | query_prompt string | matrix_group_id string | matrix_kind string | reference_value float64 | query_value float64 | matrix_calibration_sd float64 | source_prompt_sha256 string | matrix_family 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCOC(=O)C1(c2ccccc2)CCN(CCC(O)c2ccccc2)CC1</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | 5b3b8b94903d35ee2345c583745cf5a6a05ed2f768ed0f97818300ba9d2d4937 | direct | train | 6bdb3f9bc3cf729421bcbb91143f73f2b66e76e08ce5b5e16738ccb4cd49c8b5 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_E4EB1DA3CEC3CFD4C8F0 | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_E4EB1DA3CEC3CFD4C8F0 | ALOBUEHUHMBRLE-UHFFFAOYSA-N | IPOPQVVNCFQFRK-UHFFFAOYSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CCOC(=O)C1(c2ccccc2)CCN(CCC(O)c2ccccc2)CC1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.231884 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | IPOPQVVNCFQFRK-UHFFFAOYSA-N | c1ccccc1 | c1ccc(CCCN2CCC(c3ccccc3)CC2)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | 6fac7e06fbd683884362630b1d2c622172148d20c6f254a130c7bd8573efab9d | direct | train | df4f8479d7497618ff74cfb857cd038e4bfc63da238d4551d6fc6334024638fd | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_2E4D1B58193F726A3C85 | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_2E4D1B58193F726A3C85 | ALOBUEHUHMBRLE-UHFFFAOYSA-N | GUGOEEXESWIERI-UHFFFAOYSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.214286 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | GUGOEEXESWIERI-UHFFFAOYSA-N | c1ccccc1 | c1ccc(CCCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | 3c58c53a7edf416b618d6afa55628bc90a8e0902167984eebf4b5d1d522be8b8 | direct | train | a7b12786804be81d8b8df58e931f5f1de070261a1e7cade7a9c800683540e0ab | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_2CF9D8A688369F362B4D | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_2CF9D8A688369F362B4D | ALOBUEHUHMBRLE-UHFFFAOYSA-N | MPBVHIBUJCELCL-UHFFFAOYSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.210526 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | MPBVHIBUJCELCL-UHFFFAOYSA-N | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | d7e202abfb39df5e532d2fb81e3842e8a263b8a47fab227386cb1f75426068ef | direct | train | 5efa695bbec851f61b630cc58fa2b3c0b287f4577a26c04ac6564c9b7fc802c3 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_BEFC88B33469FB5F8BE2 | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_BEFC88B33469FB5F8BE2 | ALOBUEHUHMBRLE-UHFFFAOYSA-N | AHZBEVXBKNYXPU-UHFFFAOYSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.206349 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | AHZBEVXBKNYXPU-UHFFFAOYSA-N | c1ccccc1 | O=C(NCCCCCCNC(=O)Oc1ccc[nH+]c1)Oc1ccc[nH+]c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CC(C)(C)NCC(O)c1cc(O)cc(O)c1</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | 12d5351f857dbefca0be795d4b2926a4db05d3112733ead801f71fca2f1d658a | direct | train | 8d508a03212333bdc7482e14ae3aba3e67843a21fff2e41d5e6cc20a7b08743d | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_CE23C419EBDBA307DE9B | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_CE23C419EBDBA307DE9B | ALOBUEHUHMBRLE-UHFFFAOYSA-N | XWTYSIMOBUGWOL-UHFFFAOYSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CC(C)(C)NCC(O)c1cc(O)cc(O)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.196429 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | XWTYSIMOBUGWOL-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | 1f502c9fe7e59eea494ab6b766855f6d043636854e85c128fbb2d09d12e6336c | direct | train | 4687db802efbdf313f8c6295eb1306c7d6073ec9e6a03f18b96ef4aa17dfb59b | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_A9CDAD07646DE701AEA9 | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_A9CDAD07646DE701AEA9 | ALOBUEHUHMBRLE-UHFFFAOYSA-N | GMVPRGQOIOIIMI-DWKJAMRDSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.191781 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | GMVPRGQOIOIIMI-DWKJAMRDSA-N | c1ccccc1 | O=C1CCCC1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>NC[C@H](O)c1ccc(O)c(O)c1</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | 03ab29aba887c0c6eea76216b8d87c28e9108dec3962e9a50a086e6db6545996 | direct | train | 640bc5a9675e6d8a7e9fc555b123a7f9bb738e8b8a5c3e797b587a1aa225720d | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_E102A5D24B20C20B2293 | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_E102A5D24B20C20B2293 | ALOBUEHUHMBRLE-UHFFFAOYSA-N | SFLSHLFXELFNJZ-QMMMGPOBSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | NC[C@H](O)c1ccc(O)c(O)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.185185 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | SFLSHLFXELFNJZ-QMMMGPOBSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>NCC(O)c1cccc(O)c1</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | 37366ce59ea2810b7ec263a66f299a4c165954422fbbfa6db8464e5865632e66 | direct | train | 645ebe14fb816efe12f3c400cdd8c843d3960f9251d0f0726325a3ce21d58aa4 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_D6BE6EEA4AC7B6DF37AC | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_D6BE6EEA4AC7B6DF37AC | ALOBUEHUHMBRLE-UHFFFAOYSA-N | LRCXRAABFLIVAI-UHFFFAOYSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | NCC(O)c1cccc(O)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.181818 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | LRCXRAABFLIVAI-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CC[N+](C)(C)C(C)CC(c1ccccc1)c1ccccc1</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | 8a5307c45d5e4a556f3a5c7fdc0a4847bf12f26437351bb40749d44cfe88ee15 | direct | train | 3ab428eaab01a50916c42310ec57abf5d7497ba8ca84a653a22ea9b724536a52 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_F5209C325EC35E101282 | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_F5209C325EC35E101282 | ALOBUEHUHMBRLE-UHFFFAOYSA-N | JEJBJBKVPOWOQK-UHFFFAOYSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CC[N+](C)(C)C(C)CC(c1ccccc1)c1ccccc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.178571 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | JEJBJBKVPOWOQK-UHFFFAOYSA-N | c1ccccc1 | c1ccc(Cc2ccccc2)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | f914977e3b4d8b8c866b251aa1a628309cee7316923407c663bbc20de3d0316e | direct | train | a3af9059a129676137771efaa244761fdccb1d3bf17dd345603453f3cdf4bd23 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_7A5B67769567D19DE150 | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_7A5B67769567D19DE150 | ALOBUEHUHMBRLE-UHFFFAOYSA-N | LSLYOANBFKQKPT-UHFFFAOYSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.174603 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | LSLYOANBFKQKPT-UHFFFAOYSA-N | c1ccccc1 | c1ccc(CCNCCc2ccccc2)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | f4de8e74340e0126dfb3ecce54c4b20e27739986937f8a73e2983231fd6ce0f1 | direct | train | 351428f2bb7ee10a241f60f479aee448ec4da6100fee6e14e76feace8b74f652 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_91EE9657783984AC1218 | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_91EE9657783984AC1218 | ALOBUEHUHMBRLE-UHFFFAOYSA-N | JWHAUXFOSRPERK-UHFFFAOYSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.162162 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | JWHAUXFOSRPERK-UHFFFAOYSA-N | c1ccccc1 | O=C(CCc1ccccc1)c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | 54227a954d2d42a5a0e4ef1f6c42810df495e53f6ae582bcd50963baca2af85c | direct | train | 0ea7c1df3b62d7a0d82efa5ce9279b6b382c9049e54fb842dd95eaee0b1783c6 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_60C65FB9BAB4FEDEDD22 | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_60C65FB9BAB4FEDEDD22 | ALOBUEHUHMBRLE-UHFFFAOYSA-N | BPRHUIZQVSMCRT-VEUZHWNKSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.152941 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | BPRHUIZQVSMCRT-VEUZHWNKSA-N | c1ccccc1 | c1ccc(-c2ccncn2)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Known binary outcome: orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 1 | 0 | null | 0dffed5c97ed35c9d901a07ad6b32ba5bd2429d7a6d1786a85b2378509baafe5 | direct | train | a7726f91f0ea7a214f8bfa7b52b26907025cd9c426e324387139b9e4f8e2a4e9 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_E7B6EE22B14663A087F2 | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_E7B6EE22B14663A087F2 | ALOBUEHUHMBRLE-UHFFFAOYSA-N | ZBMZVLHSJCTVON-UHFFFAOYSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9782461479854544,
"transfer": 0.021753852014545567
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.021754 | 0.978246 | binary | 0 | true | 0.489796 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | ZBMZVLHSJCTVON-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1</SMILES>
Known binary outcome: orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 1 | 0 | null | 4f3b11830091c1966f8fd335ff2dd403abde60b2cab27f324e4137097ef65c3b | direct | train | 267680eef763277b342aed293a927768bab775ccea349970badba8d1a40c988d | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_371B5283B8986D0884EC | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_371B5283B8986D0884EC | ALOBUEHUHMBRLE-UHFFFAOYSA-N | IXTMWRCNAAVVAI-UHFFFAOYSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9782461479854544,
"transfer": 0.021753852014545567
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.021754 | 0.978246 | binary | 0 | true | 0.322034 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | IXTMWRCNAAVVAI-UHFFFAOYSA-N | c1ccccc1 | c1ccc(CCNCCOc2ccccc2)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12</SMILES>
Known binary outcome: orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 1 | 0 | null | c858634760fd0c95c673a224a7cdaf49b4cd488211daa2a65761502d14d5b5b9 | direct | train | 9e5d31a2ecabe1df8a8f700844f04585e02d1c81406efd79e12887005b83c910 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_39AD95631A68EC68A520 | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_39AD95631A68EC68A520 | ALOBUEHUHMBRLE-UHFFFAOYSA-N | XXSMGPRMXLTPCZ-UHFFFAOYSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9782461479854544,
"transfer": 0.021753852014545567
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.021754 | 0.978246 | binary | 0 | true | 0.267606 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | XXSMGPRMXLTPCZ-UHFFFAOYSA-N | c1ccccc1 | c1ccc2ncccc2c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12</SMILES>
Known binary outcome: orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 1 | 0 | null | a17f3182fb4fd74d507b053e6df9369533c453d1caea8b0c4a7c115625748538 | direct | train | e326f1765f846f2c632222605647015246c4c75e9b323efd42a8b0a11dd66a4f | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_E6A2FADDB079AAA726A1 | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_E6A2FADDB079AAA726A1 | ALOBUEHUHMBRLE-UHFFFAOYSA-N | WHTVZRBIWZFKQO-UHFFFAOYSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9782461479854544,
"transfer": 0.021753852014545567
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.021754 | 0.978246 | binary | 0 | true | 0.25 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | WHTVZRBIWZFKQO-UHFFFAOYSA-N | c1ccccc1 | c1ccc2ncccc2c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCN(CC)CCNC(=O)c1ccc(N)cc1</SMILES>
Known binary outcome: orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 1 | 0 | null | 480406a1a3a602eeda2d3951ddf82e0333fc7b84c665b9cf5ed2a403b0342f2a | direct | train | 198a3a9007ab42cb3ceff5974fb8b98b2604a1799540c3e7c9c64b5b354819af | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_80A9336F1F303181ADAB | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_80A9336F1F303181ADAB | ALOBUEHUHMBRLE-UHFFFAOYSA-N | REQCZEXYDRLIBE-UHFFFAOYSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CCN(CC)CCNC(=O)c1ccc(N)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9782461479854544,
"transfer": 0.021753852014545567
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.021754 | 0.978246 | binary | 0 | true | 0.241379 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | REQCZEXYDRLIBE-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1</SMILES>
Known binary outcome: orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 1 | 0 | null | 7ff6abd2506fad42d97f0f4ea59f4cf6855132019884590533044fdce514fbf1 | direct | train | 22a205afb3b2980596ac5a377402d3fa5b8d9e6a20b18385098f4a6ae618d18d | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_D8C96BE175FC60064CE7 | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_D8C96BE175FC60064CE7 | ALOBUEHUHMBRLE-UHFFFAOYSA-N | JLRGJRBPOGGCBT-UHFFFAOYSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9782461479854544,
"transfer": 0.021753852014545567
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.021754 | 0.978246 | binary | 0 | true | 0.233333 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | JLRGJRBPOGGCBT-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1</SMILES>
Known binary outcome: orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 1 | 0 | null | fa27d1acde69a76aa0f77235b78d33cfa168dd57ccc2c74994ddaea33bd76880 | direct | train | 5a4904728242626317072c635e150c3b7b745e148334872666d2e1e887bef7a5 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_6116D6A0F643D56383CB | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_6116D6A0F643D56383CB | ALOBUEHUHMBRLE-UHFFFAOYSA-N | DBABZHXKTCFAPX-UHFFFAOYSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9782461479854544,
"transfer": 0.021753852014545567
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.021754 | 0.978246 | binary | 0 | true | 0.22807 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | DBABZHXKTCFAPX-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCN(CC)CC(=O)Nc1c(C)cccc1C</SMILES>
Known binary outcome: orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 1 | 0 | null | f0276388f39bed7f5ee43f25910233ad822c72d2039e51f0689a172d793e0c70 | direct | train | e6f485b74fd3b62c18f7de23b4fcd9e1a63ef85c41dab79794ea0a988e37a640 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_DFDF8452931BB3E8CFB3 | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_DFDF8452931BB3E8CFB3 | ALOBUEHUHMBRLE-UHFFFAOYSA-N | NNJVILVZKWQKPM-UHFFFAOYSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CCN(CC)CC(=O)Nc1c(C)cccc1C | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9782461479854544,
"transfer": 0.021753852014545567
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.021754 | 0.978246 | binary | 0 | true | 0.22807 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | NNJVILVZKWQKPM-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1</SMILES>
Known binary outcome: orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 1 | 0 | null | 930212402a9950ffb61d78c741b981f342c5bf9b938b162f1167bdc55d61f214 | direct | train | d273d2e068620a24d4d9d7a934654055a6b0a8fb7298937f098ad6749a13006b | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_C332FE950421B38E831D | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_C332FE950421B38E831D | ALOBUEHUHMBRLE-UHFFFAOYSA-N | RWTNPBWLLIMQHL-UHFFFAOYSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9782461479854544,
"transfer": 0.021753852014545567
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.021754 | 0.978246 | binary | 0 | true | 0.219178 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | RWTNPBWLLIMQHL-UHFFFAOYSA-N | c1ccccc1 | c1ccc(CCCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CNC[C@H](O)c1cccc(O)c1</SMILES>
Known binary outcome: orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 1 | 0 | null | 196192f584e1b4cadda351d9d6388612cf0641d83f7b49486184d83255308c18 | direct | train | a4647ff6ad700d05a5238c706a625a6c2608f33012fe214b35b2fcbaf4cd3ff3 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_F4E68056EEE600D8D97F | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_F4E68056EEE600D8D97F | ALOBUEHUHMBRLE-UHFFFAOYSA-N | SONNWYBIRXJNDC-VIFPVBQESA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CNC[C@H](O)c1cccc(O)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9782461479854544,
"transfer": 0.021753852014545567
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.021754 | 0.978246 | binary | 0 | true | 0.214286 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | SONNWYBIRXJNDC-VIFPVBQESA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1</SMILES>
Known binary outcome: orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 1 | 0 | null | ce35e8db6ce92f6ae22504854734c917e79904823db0568ba8cccc71fb05f085 | direct | train | 337b93eeed4dcda2d7be0961c9cad0bc1a8dfad0c2ba4c579b8e6ed9799e71a2 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_214147A008CB2E04785E | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_214147A008CB2E04785E | ALOBUEHUHMBRLE-UHFFFAOYSA-N | XSVMFMHYUFZWBK-NSHDSACASA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9782461479854544,
"transfer": 0.021753852014545567
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.021754 | 0.978246 | binary | 0 | true | 0.203125 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | XSVMFMHYUFZWBK-NSHDSACASA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1</SMILES>
Known binary outcome: orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 1 | 0 | null | cca79b2c07d814975d5a8a6b553b156e3f267bc93af572ecc789053d65143802 | direct | train | edfe0547fc6beb8f556b785735c7f3cc3f8b71b3feda59f9a987f1039b883c28 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_14F75BE1F236D1979576 | TDC_BIOAVAILABILITY_MA_0020EC83F092926BF5FE | TDC_BIOAVAILABILITY_MA_14F75BE1F236D1979576 | ALOBUEHUHMBRLE-UHFFFAOYSA-N | JOATXPAWOHTVSZ-UHFFFAOYSA-N | CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9782461479854544,
"transfer": 0.021753852014545567
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.021754 | 0.978246 | binary | 0 | true | 0.202703 | null | null | null | direct_context | null | ALOBUEHUHMBRLE-UHFFFAOYSA-N | JOATXPAWOHTVSZ-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | 79f96767abce358b98bd6e1d1d5800d781c7bdc2886c919d28f04b77937bc600 | direct | train | 064b4ec073c2c44eb3ad8a310c83968d36e66573c7bce7a6a244374ca8db14c8 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_7283588785841423DA76 | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_7283588785841423DA76 | XCGSFFUVFURLIX-VFGNJEKYSA-N | LUZRJRNZXALNLM-JGRZULCMSA-N | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.693878 | null | null | null | direct_context | null | XCGSFFUVFURLIX-VFGNJEKYSA-N | LUZRJRNZXALNLM-JGRZULCMSA-N | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1CNC2Cc3c[nH]c4cccc(c34)C2C1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | 7bc0a40961859c803349ecf999dff19b6326a8c69c7a9fd3f80441670d7236fe | direct | train | 44f9a4583cdaa4eaa061a37ba3fba79baea02252041385a17cb7ec240910f715 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_D7B1B1EDE914AC0CD27B | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_D7B1B1EDE914AC0CD27B | XCGSFFUVFURLIX-VFGNJEKYSA-N | OZVBMTJYIDMWIL-AYFBDAFISA-N | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.574074 | null | null | null | direct_context | null | XCGSFFUVFURLIX-VFGNJEKYSA-N | OZVBMTJYIDMWIL-AYFBDAFISA-N | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 | O=C(NC1OC2C3CCCN3C(=O)CN2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | 5e78e870e20d689bd18784a4f9e68ba4c098ea77062f246a3b1980ce3fab693d | direct | train | 3856340d81f3981b10a36d68684e9402f0d53e423e2f85eb4a0bf6bea8233392 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_9D78C71DE36291DB5184 | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_9D78C71DE36291DB5184 | XCGSFFUVFURLIX-VFGNJEKYSA-N | JOAHPSVPXZTVEP-YXJHDRRASA-N | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 | CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.280374 | null | null | null | direct_context | null | XCGSFFUVFURLIX-VFGNJEKYSA-N | JOAHPSVPXZTVEP-YXJHDRRASA-N | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 | c1cc2c3c(c[nH]c3c1)CC1NCCCC21 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | 9bc0cfee93fba2b8729fbfb182755c8b191037358c5e8ac0a7f1e9a78dac1b03 | direct | train | 3cf2bc3ea7b134f06e1c72c1719298894720f9e13a3112f1a287b8b9ffa820a4 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_9CF17544A17157DDB1ED | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_9CF17544A17157DDB1ED | XCGSFFUVFURLIX-VFGNJEKYSA-N | JXZZEXZZKAWDSP-UHFFFAOYSA-N | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 | O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.226415 | null | null | null | direct_context | null | XCGSFFUVFURLIX-VFGNJEKYSA-N | JXZZEXZZKAWDSP-UHFFFAOYSA-N | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 | O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | 697f3be8000e9910c0a99f4ec839d8b6145be4ad1b37e0dac7db01ed2cd7a131 | direct | train | 17b6304db48945655cfe99c835f1828aa7fbd53698b68d97bfb7c4159341c06c | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_22A0355EEBB94317F075 | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_22A0355EEBB94317F075 | XCGSFFUVFURLIX-VFGNJEKYSA-N | VXMOONUMYLCFJD-DHLKQENFSA-N | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 | COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.206612 | null | null | null | direct_context | null | XCGSFFUVFURLIX-VFGNJEKYSA-N | VXMOONUMYLCFJD-DHLKQENFSA-N | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 | O=C(OC1CCN(Cc2ccccc2)C1)C1=CNC=CC1c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | b1245b01d1c290715a8b229457741214f764d9130333bb463c0508f86159b00f | direct | train | 0d137e4a21efd9cbeeef3d32b18c9c387c189b1b1865f7d38d692d01749fbb42 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_6A93EA84BB5727A624D4 | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_6A93EA84BB5727A624D4 | XCGSFFUVFURLIX-VFGNJEKYSA-N | VMWNQDUVQKEIOC-CYBMUJFWSA-N | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 | CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.194175 | null | null | null | direct_context | null | XCGSFFUVFURLIX-VFGNJEKYSA-N | VMWNQDUVQKEIOC-CYBMUJFWSA-N | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 | c1ccc2c(c1)CC1NCCc3cccc-2c31 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | abef6c82b5276223530f3f4743319b64e0a978fe9428b1e49adac91ab9b5fa04 | direct | train | 2e7ecd9653880c803a0a7ad5689ba5fbc5879f2c07ade0988433d694a04190b7 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_CACF86CA95419AD8AC46 | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_CACF86CA95419AD8AC46 | XCGSFFUVFURLIX-VFGNJEKYSA-N | JTWOMNBEOCYFNV-NFFDBFGFSA-N | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.184874 | null | null | null | direct_context | null | XCGSFFUVFURLIX-VFGNJEKYSA-N | JTWOMNBEOCYFNV-NFFDBFGFSA-N | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 | O=C(NC1C(=O)N2CCSC12)C(NC(=O)N1CCNC1=O)c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O</SMILES>
Known binary outcome: not orally bioavailable
Create a re... | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | 6ce1d8ab86ce09d6bfacdfd6a3c3f059bdcbc2f33f4612269abc14820aade953 | direct | train | 6dd85d2874dd104e5bbbbcb2a23d427099c9dff63ee7fd347602cf68606a17fc | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_04C07BA14144A0CB1FA1 | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_04C07BA14144A0CB1FA1 | XCGSFFUVFURLIX-VFGNJEKYSA-N | DEQANNDTNATYII-OULOTJBUSA-N | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.183673 | null | null | null | direct_context | null | XCGSFFUVFURLIX-VFGNJEKYSA-N | DEQANNDTNATYII-OULOTJBUSA-N | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 | O=C1CNC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)CCc2ccccc2)CSSCCN1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | 11e4ce42ac7a9ad2974bb72d0d066e188aa859ab80d151b0d7362c3bb486769b | direct | train | b4f095ab1ee226fbd0e49857982a8cdafb28a9a415e74c7ed35dc8d38be03d75 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_626D7E2F64354579720B | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_626D7E2F64354579720B | XCGSFFUVFURLIX-VFGNJEKYSA-N | PJMPHNIQZUBGLI-UHFFFAOYSA-N | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 | CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.180952 | null | null | null | direct_context | null | XCGSFFUVFURLIX-VFGNJEKYSA-N | PJMPHNIQZUBGLI-UHFFFAOYSA-N | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 | c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | 995fb743b75fa7ef7879bdbf2a189e3b9179491a0b3fbe4eabacea95f8c3953d | direct | train | 249a7062b90956ef9a693361f725024c3f2f905b304e32fda46ccc3ada3a1737 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_84458B4B6DA0F3CFE5FA | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_84458B4B6DA0F3CFE5FA | XCGSFFUVFURLIX-VFGNJEKYSA-N | FSVJFNAIGNNGKK-UHFFFAOYSA-N | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 | O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.175926 | null | null | null | direct_context | null | XCGSFFUVFURLIX-VFGNJEKYSA-N | FSVJFNAIGNNGKK-UHFFFAOYSA-N | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 | O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | 2cf4505f5e1324bb15255f4461b94d3857a55196f47d01323355a3b49d1500f8 | direct | train | d36b1c4ed0200da72fa561b34989771f425fb3f2904c4f7a6bab917bb656b45f | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_475CA463E495E3C958E6 | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_475CA463E495E3C958E6 | XCGSFFUVFURLIX-VFGNJEKYSA-N | PIJVFDBKTWXHHD-HIFRSBDPSA-N | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 | CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.174312 | null | null | null | direct_context | null | XCGSFFUVFURLIX-VFGNJEKYSA-N | PIJVFDBKTWXHHD-HIFRSBDPSA-N | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 | c1ccc2c(c1)NC1NCCC21 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341</SMILES>
Known binary outcome: not orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 0 | 0 | null | 11f4791304e8d9cced0ecf2a1f4e914ebc73953d9556f8103962a47362fd3c68 | direct | train | c2ac5e1e4eac31ffa1eb3a39b7f11eae185ce44f4d24c8a1041599a8cdf59319 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_FA64DBF3FD463B1DB74C | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_FA64DBF3FD463B1DB74C | XCGSFFUVFURLIX-VFGNJEKYSA-N | RBOXVHNMENFORY-DNJOTXNNSA-N | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 | COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 0 | same | null | null | null | null | {
"nontransfer": 0.034753565015768095,
"transfer": 0.9652464349842319
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.965246 | 0.034754 | binary | 1 | true | 0.166667 | null | null | null | direct_context | null | XCGSFFUVFURLIX-VFGNJEKYSA-N | RBOXVHNMENFORY-DNJOTXNNSA-N | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 | c1cc2c3c(c1)OC1CCCC4C(C2)NCCC314 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12</SMILES>
Known binary outcome: orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 1 | 0 | null | 1c73499ef3aed178a621352c2efcfa84b403af92ac5408df4272b8cfec6679d4 | direct | train | 2e8999f49379c12f90e80d9e6e0863438f7533e80245af999f936a4ba7e72157 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_31E7570570A203748A80 | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_31E7570570A203748A80 | XCGSFFUVFURLIX-VFGNJEKYSA-N | PWVXXGRKLHYWKM-LJQANCHMSA-N | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 | CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9782461479854544,
"transfer": 0.021753852014545567
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.021754 | 0.978246 | binary | 0 | true | 0.234234 | null | null | null | direct_context | null | XCGSFFUVFURLIX-VFGNJEKYSA-N | PWVXXGRKLHYWKM-LJQANCHMSA-N | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 | O=S(=O)(CCc1ccc2[nH]cc(CC3CCCN3)c2c1)c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Known binary outcome: orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 1 | 0 | null | b9debee400f120d6acff663fddef3ae66f5d7899972794d871bedb27decc95bf | direct | train | c57e235bf9ef24c449b7ffc5962894d03c0e7f1b5ea54a17be9a23792a6572f1 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_082652F98D63E1009AD5 | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_082652F98D63E1009AD5 | XCGSFFUVFURLIX-VFGNJEKYSA-N | YEHCICAEULNIGD-MZMPZRCHSA-N | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 | CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9782461479854544,
"transfer": 0.021753852014545567
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.021754 | 0.978246 | binary | 0 | true | 0.231481 | null | null | null | direct_context | null | XCGSFFUVFURLIX-VFGNJEKYSA-N | YEHCICAEULNIGD-MZMPZRCHSA-N | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 | c1cc2c3c(c[nH]c3c1)CC1NCCCC21 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Known binary outcome: orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 1 | 0 | null | 2b439a3c05e9aa484b1bdf0cb748f543091c03c3a23d3829ffe6f8fb713acf0a | direct | train | c1d6548893b73d30200454c3eba96dfc1d8aa2447d088f313e525826d521890f | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_33EDBD383DD8B2F097CE | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_33EDBD383DD8B2F097CE | XCGSFFUVFURLIX-VFGNJEKYSA-N | KORNTPPJEAJQIU-KJXAQDMKSA-N | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 | C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9782461479854544,
"transfer": 0.021753852014545567
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.021754 | 0.978246 | binary | 0 | true | 0.214286 | null | null | null | direct_context | null | XCGSFFUVFURLIX-VFGNJEKYSA-N | KORNTPPJEAJQIU-KJXAQDMKSA-N | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 | c1cc2c3c(c[nH]c3c1)CC1NCCCC21 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O</SMILES>
Known binary outcome: orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 1 | 0 | null | 2b79c5c96d2abab0256e3cc4d1a2d01889031fe80ecb766fba5ba6a7cd23cd8c | direct | train | 785fef1b1c4ce91a0df1714a42937e67a918e68c6af4e65ea2562ec7c3d2dd63 | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_4312B7675A880DB6BE7C | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_4312B7675A880DB6BE7C | XCGSFFUVFURLIX-VFGNJEKYSA-N | HHHKFGXWKKUNCY-FHWLQOOXSA-N | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 | CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9782461479854544,
"transfer": 0.021753852014545567
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.021754 | 0.978246 | binary | 0 | true | 0.212389 | null | null | null | direct_context | null | XCGSFFUVFURLIX-VFGNJEKYSA-N | HHHKFGXWKKUNCY-FHWLQOOXSA-N | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 | O=C1C(NCCCc2ccccc2)CCCN2CCCCN12 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>O=C(O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O</SMILES>
Known binary outcome: orally bioavailable
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC oral-bioavailability benchmark.
Molecule: <SMILES>CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21</SMILES>
Binary oral-bioavailability outcome: hidden
Create a representation of this molecule and its task context. | direct:Bioavailability_Ma | binary | 1 | 0 | null | 04ab686d7793ac1213e980a5080de2cf1ee3c384b46c43bd92bdee3e9bb0e555 | direct | train | e73c511746fd2bb4dcb65c8e12f1715b84b8d8b8d03327669c14f14b3be043dd | null | null | null | null | null | null | null | Bioavailability_Ma | tdc_bioavailability_ma_v1 | top_morgan_balanced_no_reverse | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_CA65CF578A537E021C92 | TDC_BIOAVAILABILITY_MA_0340F825ADBEC357972A | TDC_BIOAVAILABILITY_MA_CA65CF578A537E021C92 | XCGSFFUVFURLIX-VFGNJEKYSA-N | UVAUYSRYXACKSC-ULQDDVLXSA-N | CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 | O=C(O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 0 | 1 | different | null | null | null | null | {
"nontransfer": 0.9782461479854544,
"transfer": 0.021753852014545567
} | human_absolute_oral_bioavailability | human_absolute_oral_bioavailability | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "human_absolute_oral_bioavailability",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source... | null | null | null | null | 0.021754 | 0.978246 | binary | 0 | true | 0.211009 | null | null | null | direct_context | null | XCGSFFUVFURLIX-VFGNJEKYSA-N | UVAUYSRYXACKSC-ULQDDVLXSA-N | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 | O=C1C(NCCCc2ccccc2)CCCN2CCCCN12 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
End of preview. Expand in Data Studio
Oral V10.3-TDC heldout-parent with Starling direct dual-view contrastive data
Each frozen pair is converted into independent reference and query LM inputs. The reference exposes its known outcome or measurement; the query hides it. Pairwise questions, choices, and completions are excluded.
- Source:
jiosephlee/context-conditioned-molecule-transfer-v10.3-tdc-v2-hp-bioavailability-ma-mixed-continuous-internat9db99d12536f5dbb3d906ab90e5acff1b036405c - Train rows: 98,448
- Direct/auxiliary rows: 49,224/49,224 (1:1)
- Evaluation: unchanged TDC validation and test ranking panels
- TDC direct targets: exact binary-label agreement
- Starling direct targets: continuous transfer scores, never thresholded labels
- Auxiliary targets: SD-calibrated scalar similarity within
matrix_group_id
Training must construct matrices within one matrix_group_id; cross-group cells
are undefined.
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