prompt string | completion string | split string | pair_id string | ranking_query_id string | ranking_member_index int64 | ranking_candidate_row_count int64 | ranking_candidate_parent_count int64 | retrieval_parent_rank int64 | retrieval_parent_context_index int64 | retrieval_parent_context_count int64 | task_id string | source_id string | retrieval_strategy string | query_record_id string | retrieval_record_id string | query_benchmark_row_id string | retrieval_benchmark_row_id string | query_molecule_identity_key string | retrieval_molecule_identity_key string | query_smiles string | retrieval_smiles string | query_condition_group string | retrieval_condition_group string | query_condition_scope string | retrieval_condition_scope string | query_condition_atoms list | retrieval_condition_atoms list | candidate_context_relation string | query_source_record_count int64 | retrieval_source_record_count int64 | query_agreement_fraction float64 | retrieval_agreement_fraction float64 | query_gold_Y int64 | retrieval_gold_Y int64 | ranking_balance_label string | query_geometry_value float64 | retrieval_geometry_value float64 | absolute_geometry_difference float64 | calibration_sample_standard_deviation float64 | target_distribution dict | canonical_endpoint_key string | assay_concept string | measurement_kind string | metadata dict | absolute_canonical_value_difference float64 | standardized_canonical_value_difference float64 | sd_logistic_similarity float64 | target_train_sample_standard_deviation float64 | target_a float64 | target_b float64 | label_mode string | binary_label int64 | is_decisive bool | morgan_tanimoto_similarity float64 | graph_a_position int64 | graph_b_position int64 | graph_offset int64 | representation string | pair_bucket_key string | query_parent_id string | retrieval_parent_id string | query_scaffold string | retrieval_scaffold string | query_evidence dict | retrieval_evidence dict | bucket_total_record_count int64 | bucket_train_record_count int64 | bucket_train_parent_count int64 | evaluation_regime string | calibration_scope string | logit_geometry_transform string | query_source_payload_json string | retrieval_source_payload_json string | level string | level_family string | query_source_row_uid string | retrieval_source_row_uid string | upstream_pair_bucket_key string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1O</SMILES>
- Assay and detection method: DPPH radical decoloration assay; spectrophotometric measurement of absorba... | (B) | train | b35fe6079c8484ac9355ea800fb35de255728ccb0df2ddf0acee60659d2add86 | -1 | null | -1 | null | null | null | carcinogens | carcinogens_v3 | limited_balanced_parent_morgan_first.v28_safety | carcinogens:c170f8c47893b4e6d97ece581b2c377af6b95121dc2333eec0a9a3ea741e62af | carcinogens:aff44ad7e66cde5cdd5b7a51f561c6eaafb7ca1ae7c4994ab770af01538f9426 | carcinogens:c170f8c47893b4e6d97ece581b2c377af6b95121dc2333eec0a9a3ea741e62af | carcinogens:aff44ad7e66cde5cdd5b7a51f561c6eaafb7ca1ae7c4994ab770af01538f9426 | UFCLZKMFXSILNL-PSEXTPKNSA-N | GYFFKZTYYAFCTR-JUHZACGLSA-N | O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 | O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1O | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","DPPH radical scavenging assay (spectrophotometric)","__unknown__","L5"] | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","DPPH radical scavenging assay (spectrophotometric)","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_and_detection_method=DPPH radical scavenging activity (in vitro, IC50); detection method not specified in text",
"canonical_assay_context=DPPH radical scavenging assay (spectrophotometric)",
"canonical_measurement_scale_id=__unknown__",
"canonical_species_context=__unknown__",
"endpoint=DPPH radical ... | [
"assay_and_detection_method=DPPH radical decoloration assay; spectrophotometric measurement of absorbance decline (DPPH radical to non-radical species)",
"biological_system=chemical reaction mixture (DPPH radical solution)",
"canonical_assay_context=DPPH radical scavenging assay (spectrophotometric)",
"canoni... | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | far | 48 | 3.1 | 44.9 | 50.637039 | {
"nontransfer": 0.9923625685958533,
"transfer": 0.007637431404146718
} | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","DPPH radical scavenging assay (spectrophotometric)","__unknown__","L5"] | L5 | continuous | {
"calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f",
"groups": {
"assay_concept": "L5",
"measurement_kind": "continuous",
"query_condition_group": "[\"carcinogens_v3\",\"reactive_species_scavenging\",\"\\u00b5M\",\"__unknown__\",\"DPPH radical scavenging assay (spe... | 44.9 | 0.886703 | 0.007637 | 50.637039 | 0.007637 | 0.992363 | safety_canonical_v27 | 0 | true | 0.87234 | -1 | -1 | -1 | indirect_record | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","DPPH radical scavenging assay (spectrophotometric)","__unknown__","L5"] | UFCLZKMFXSILNL-PSEXTPKNSA-N | GYFFKZTYYAFCTR-JUHZACGLSA-N | O=C(C=Cc1ccccc1)OC1CCCCC1OC(=O)C=Cc1ccccc1 | O=C(C=Cc1ccccc1)OC1CCCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "48",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 48,
"aggregate_max": 48,
"aggregate_q1": 48,
"aggregate_q3": 48
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.1",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.1,
"aggregate_max": 3.1,
"aggregate_q1": 3.1,
"aggregate_q3":... | 27 | 27 | 26 | id | train_exact_bucket.v27_safety | identity | {"assay_and_detection_method":"DPPH radical scavenging activity (in vitro, IC50); detection method not specified in text","biological_system":null,"canonical_assay_context":"DPPH radical scavenging assay (spectrophotometric)","canonical_measurement_scale_id":"__unknown__","canonical_species_context":"__unknown__","conf... | {"assay_and_detection_method":"DPPH radical decoloration assay; spectrophotometric measurement of absorbance decline (DPPH radical to non-radical species)","biological_system":"chemical reaction mixture (DPPH radical solution)","canonical_assay_context":"DPPH radical scavenging assay (spectrophotometric)","canonical_me... | L5 | gold_v1 | sr_081a981a549d45a0b00dfba4bf5efad6 | sr_bf96339769144f5bab47a93485e7f5ac | ["carcinogens_v3","reactive_species_scavenging","µM","__unknown__","DPPH radical scavenging assay (spectrophotometric)","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O</SMILES>
- Assay and detection method: in-chemico reaction of the cyclopentenone electrophile with GSH; second-order rate constant ... | (A) | train | 10fc8ac24280a8ba1c3c89bce42064c4c3d5f774d2fa750a3cc3af993650d4cb | -1 | null | -1 | null | null | null | carcinogens | carcinogens_v3 | limited_balanced_parent_morgan_first.v28_safety | carcinogens:94062b26c531055c6f1d8b86169d6f7b1e927b2b48a0e1e89fc7c015b52ff06d | carcinogens:97cb24afcac61d963e5f5e09ba11ecd1df9de3f1c9c79e166f0c228246fa6486 | carcinogens:94062b26c531055c6f1d8b86169d6f7b1e927b2b48a0e1e89fc7c015b52ff06d | carcinogens:97cb24afcac61d963e5f5e09ba11ecd1df9de3f1c9c79e166f0c228246fa6486 | VHRUMKCAEVRUBK-UQISNYEJSA-N | VHRUMKCAEVRUBK-GODQJPCRSA-N | CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1CC=CCCCC(=O)O | CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O | ["carcinogens_v3","direct_electrophile_nucleophile_reactivity","M^-1 s^-1","__unknown__","cell-free GSH reactivity (second-order rate constant)","__unknown__","L5"] | ["carcinogens_v3","direct_electrophile_nucleophile_reactivity","M^-1 s^-1","__unknown__","cell-free GSH reactivity (second-order rate constant)","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_and_detection_method=solution-phase reaction kinetics of electrophile with GSH sulfhydryl at pH 7.4, 37 °C",
"biological_system=cell-free buffered aqueous solution at pH 7.4 and 37 °C",
"canonical_assay_context=cell-free GSH reactivity (second-order rate constant)",
"canonical_measurement_scale_id=__un... | [
"assay_and_detection_method=in-chemico reaction of the cyclopentenone electrophile with GSH; second-order rate constant determination",
"biological_system=cell-free chemical reaction mixture with GSH",
"canonical_assay_context=cell-free GSH reactivity (second-order rate constant)",
"canonical_measurement_scal... | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | -0.154902 | 0 | 0.154902 | 1.275794 | {
"nontransfer": 0.05809424555394094,
"transfer": 0.9419057544460591
} | ["carcinogens_v3","direct_electrophile_nucleophile_reactivity","M^-1 s^-1","__unknown__","cell-free GSH reactivity (second-order rate constant)","__unknown__","L5"] | L5 | continuous | {
"calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f",
"groups": {
"assay_concept": "L5",
"measurement_kind": "continuous",
"query_condition_group": "[\"carcinogens_v3\",\"direct_electrophile_nucleophile_reactivity\",\"M^-1 s^-1\",\"__unknown__\",\"cell-free GSH reac... | 0.3 | 0.121416 | 0.941906 | 1.275794 | 0.941906 | 0.058094 | safety_canonical_v27 | 1 | true | 1 | -1 | -1 | -1 | indirect_record | ["carcinogens_v3","direct_electrophile_nucleophile_reactivity","M^-1 s^-1","__unknown__","cell-free GSH reactivity (second-order rate constant)","__unknown__","L5"] | VHRUMKCAEVRUBK-UQISNYEJSA-N | VHRUMKCAEVRUBK-GODQJPCRSA-N | C=C1CC=CC1=O | C=C1CC=CC1=O | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.7",
"display_unit_text": "M^-1 s^-1",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.7,
"aggregate_max": 0.7,
"aggregate_q1": 0.7,
"aggrega... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1",
"display_unit_text": "M^-1 s^-1",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": ... | 60 | 60 | 32 | id | train_exact_bucket.v27_safety | log10 | {"assay_and_detection_method":"solution-phase reaction kinetics of electrophile with GSH sulfhydryl at pH 7.4, 37 \u00b0C","biological_system":"cell-free buffered aqueous solution at pH 7.4 and 37 \u00b0C","canonical_assay_context":"cell-free GSH reactivity (second-order rate constant)","canonical_measurement_scale_id"... | {"assay_and_detection_method":"in-chemico reaction of the cyclopentenone electrophile with GSH; second-order rate constant determination","biological_system":"cell-free chemical reaction mixture with GSH","canonical_assay_context":"cell-free GSH reactivity (second-order rate constant)","canonical_measurement_scale_id":... | L5 | gold_v1 | sr_34803aff929a48dfb96826700edc1021 | sr_7b8618ebcdfc4b0293c071251e63bc35 | ["carcinogens_v3","direct_electrophile_nucleophile_reactivity","M^-1 s^-1","__unknown__","cell-free GSH reactivity (second-order rate constant)","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=c1c(O)c(-c2ccc(O)c(OS(=O)(=O)O)c2)oc2cc(O)cc(O)c12</SMILES>
- Assay and detection method: inhibition of rat liver microsomal membrane lipoperoxidation induced by tert-butyl hy... | (B) | train | f531778b888271ad75ab9a695930e8032d3eba02efc66ce9f62178fdfe25915a | -1 | null | -1 | null | null | null | carcinogens | carcinogens_v3 | limited_balanced_parent_morgan_first.v28_safety | carcinogens:9935f8a00226aafe2f527631122fb980ac34a0611a5d48221e1267654ff8d14c | carcinogens:a4705446b6a1a6408d29bbd4f528bff5c9d2c5ed5af45a39c30b3c132114b0b6 | carcinogens:9935f8a00226aafe2f527631122fb980ac34a0611a5d48221e1267654ff8d14c | carcinogens:a4705446b6a1a6408d29bbd4f528bff5c9d2c5ed5af45a39c30b3c132114b0b6 | VZGDMQKNWNREIO-UHFFFAOYSA-N | OSCLBBUATYLBQA-UHFFFAOYSA-N | ClC(Cl)(Cl)Cl | O=c1c(O)c(-c2ccc(O)c(OS(=O)(=O)O)c2)oc2cc(O)cc(O)c12 | ["carcinogens_v3","lipid_peroxidation","\u00b5M","__unknown__","microsomal lipid peroxidation (unspecified readout)","rat","L5"] | ["carcinogens_v3","lipid_peroxidation","\u00b5M","__unknown__","microsomal lipid peroxidation (unspecified readout)","rat","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_and_detection_method=CCl4-stimulated rat liver microsomal lipid peroxidation assay; EC50 (50% inhibition) determined (Sharma et al. 1985)",
"biological_system=rat liver microsomes",
"canonical_assay_context=microsomal lipid peroxidation (unspecified readout)",
"canonical_measurement_scale_id=__unknown_... | [
"assay_and_detection_method=inhibition of rat liver microsomal membrane lipoperoxidation induced by tert-butyl hydroperoxide (tBH); IC50 determination",
"biological_system=rat liver microsomal membranes (in vitro)",
"canonical_assay_context=microsomal lipid peroxidation (unspecified readout)",
"canonical_meas... | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | far | 2 | 50 | 48 | 25.202394 | {
"nontransfer": 0.9999997077948996,
"transfer": 2.922051004084625e-7
} | ["carcinogens_v3","lipid_peroxidation","\u00b5M","__unknown__","microsomal lipid peroxidation (unspecified readout)","rat","L5"] | L5 | continuous | {
"calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f",
"groups": {
"assay_concept": "L5",
"measurement_kind": "continuous",
"query_condition_group": "[\"carcinogens_v3\",\"lipid_peroxidation\",\"\\u00b5M\",\"__unknown__\",\"microsomal lipid peroxidation (unspecified ... | 48 | 1.904581 | 0 | 25.202394 | 0 | 1 | safety_canonical_v27 | 0 | true | 0 | -1 | -1 | -1 | indirect_record | ["carcinogens_v3","lipid_peroxidation","\u00b5M","__unknown__","microsomal lipid peroxidation (unspecified readout)","rat","L5"] | VZGDMQKNWNREIO-UHFFFAOYSA-N | OSCLBBUATYLBQA-UHFFFAOYSA-N | parent:VZGDMQKNWNREIO-UHFFFAOYSA-N | O=c1cc(-c2ccccc2)oc2ccccc12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "2",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max": 2,
"aggregate_q1": 2,
"aggregate_q3": 2
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "50",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 50,
"aggregate_max": 50,
"aggregate_q1": 50,
"aggregate_q3": 50
... | 23 | 23 | 18 | id | train_exact_bucket.v27_safety | identity | {"assay_and_detection_method":"CCl4-stimulated rat liver microsomal lipid peroxidation assay; EC50 (50% inhibition) determined (Sharma et al. 1985)","biological_system":"rat liver microsomes","canonical_assay_context":"microsomal lipid peroxidation (unspecified readout)","canonical_measurement_scale_id":"__unknown__","... | {"assay_and_detection_method":"inhibition of rat liver microsomal membrane lipoperoxidation induced by tert-butyl hydroperoxide (tBH); IC50 determination","biological_system":"rat liver microsomal membranes (in vitro)","canonical_assay_context":"microsomal lipid peroxidation (unspecified readout)","canonical_measuremen... | L5 | gold_v1 | sr_ef029d5556334498913f0cea088da9c4 | sr_73489b8ec3384319a8d9044c31011403 | ["carcinogens_v3","lipid_peroxidation","µM","__unknown__","microsomal lipid peroxidation (unspecified readout)","rat"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCCSCC1(C)Cc2c(C)c(N)c(C)c(C)c2O1</SMILES>
- Assay and detection method: rat liver microsomal lipid peroxidation inhibition; IC50 determined from four concentrations by nonlinea... | (A) | train | 74be4e38afcc8abe8ff77afdfa2219f698943cfc24f2b19ed13db7bb0757f895 | -1 | null | -1 | null | null | null | carcinogens | carcinogens_v3 | limited_balanced_parent_morgan_first.v28_safety | carcinogens:3bb39c4e41bd24cc2bdfb059646e8f6a841d171dd766adc721f09db5f22092ee | carcinogens:b9ebf76f4408c709061f187956a299745fe69bc3b29f0bb4b26a31dd9e30af29 | carcinogens:3bb39c4e41bd24cc2bdfb059646e8f6a841d171dd766adc721f09db5f22092ee | carcinogens:b9ebf76f4408c709061f187956a299745fe69bc3b29f0bb4b26a31dd9e30af29 | INMWNYMWBXAGKL-UHFFFAOYSA-N | KRFHCHJXOHGIJQ-UHFFFAOYSA-N | Cc1c(C)c2c(c(C)c1N)CC(C)(CBr)O2 | CCCSCC1(C)Cc2c(C)c(N)c(C)c(C)c2O1 | ["carcinogens_v3","lipid_peroxidation","\u00b5M","__unknown__","lipid peroxidation in rat liver microsomes","rat","L5"] | ["carcinogens_v3","lipid_peroxidation","\u00b5M","__unknown__","lipid peroxidation in rat liver microsomes","rat","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_and_detection_method=rat liver microsomal lipid peroxidation inhibition; IC50 determined from four concentrations by nonlinear regression analysis",
"biological_system=rat liver microsomes",
"canonical_assay_context=lipid peroxidation in rat liver microsomes",
"canonical_measurement_scale_id=__unknown_... | [
"assay_and_detection_method=rat liver microsomal lipid peroxidation inhibition; IC50 determined from four concentrations by nonlinear regression analysis",
"biological_system=rat liver microsomes",
"canonical_assay_context=lipid peroxidation in rat liver microsomes",
"canonical_measurement_scale_id=__unknown_... | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | -0.522879 | -0.552842 | 0.029963 | 0.908449 | {
"nontransfer": 0.024839384432958078,
"transfer": 0.9751606155670419
} | ["carcinogens_v3","lipid_peroxidation","\u00b5M","__unknown__","lipid peroxidation in rat liver microsomes","rat","L5"] | L5 | continuous | {
"calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f",
"groups": {
"assay_concept": "L5",
"measurement_kind": "continuous",
"query_condition_group": "[\"carcinogens_v3\",\"lipid_peroxidation\",\"\\u00b5M\",\"__unknown__\",\"lipid peroxidation in rat liver microsomes\... | 0.02 | 0.032983 | 0.975161 | 0.908449 | 0.975161 | 0.024839 | safety_canonical_v27 | 1 | true | 0.625 | -1 | -1 | -1 | indirect_record | ["carcinogens_v3","lipid_peroxidation","\u00b5M","__unknown__","lipid peroxidation in rat liver microsomes","rat","L5"] | INMWNYMWBXAGKL-UHFFFAOYSA-N | KRFHCHJXOHGIJQ-UHFFFAOYSA-N | c1ccc2c(c1)CCO2 | c1ccc2c(c1)CCO2 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.3",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.3,
"aggregate_max": 0.3,
"aggregate_q1": 0.3,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.28",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.28,
"aggregate_max": 0.28,
"aggregate_q1": 0.28,
"aggregate_... | 27 | 27 | 27 | id | train_exact_bucket.v27_safety | log10 | {"assay_and_detection_method":"rat liver microsomal lipid peroxidation inhibition; IC50 determined from four concentrations by nonlinear regression analysis","biological_system":"rat liver microsomes","canonical_assay_context":"lipid peroxidation in rat liver microsomes","canonical_measurement_scale_id":"__unknown__","... | {"assay_and_detection_method":"rat liver microsomal lipid peroxidation inhibition; IC50 determined from four concentrations by nonlinear regression analysis","biological_system":"rat liver microsomes","canonical_assay_context":"lipid peroxidation in rat liver microsomes","canonical_measurement_scale_id":"__unknown__","... | L5 | gold_v1 | sr_89211a53d1334f7ca9ba27f9e78d3723 | sr_cf0bb00a77b0499ebc28eb7e48bd9943 | ["carcinogens_v3","lipid_peroxidation","µM","__unknown__","lipid peroxidation in rat liver microsomes","rat"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CN(O)C(=O)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2</SMILES>
- Assay and detection method: deoxyribose degradation assay measuring hydroxyl-radical (prooxidant) formation via TBA-reactive... | (A) | train | 4e3089425f5133d72db6a9d3ad6cd9b73c0e232c6632a63357d54159c3c6bb76 | -1 | null | -1 | null | null | null | carcinogens | carcinogens_v3 | limited_balanced_parent_morgan_first.v28_safety | carcinogens:6ffae46457c42404a5a476235dc6fdbf028be968b0ccdab9d7ea96b3743ccffb | carcinogens:8871e72271ce1b94a4c77c7bcaa06788b12d2da28dafd370720983dd3a4ee78f | carcinogens:6ffae46457c42404a5a476235dc6fdbf028be968b0ccdab9d7ea96b3743ccffb | carcinogens:8871e72271ce1b94a4c77c7bcaa06788b12d2da28dafd370720983dd3a4ee78f | JYSWDMZEZSKFQK-UHFFFAOYSA-N | YGGSOWXQHBUIGO-UHFFFAOYSA-N | CN(O)C(=O)C(Cc1ccccc1)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2 | CN(O)C(=O)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2 | ["carcinogens_v3","ros_or_rns_generation","\u00b5mol MDA/mmol deoxyribose","__unknown__","cell-free deoxyribose degradation assay (TBA/MDA readout)","__unknown__","L5"] | ["carcinogens_v3","ros_or_rns_generation","\u00b5mol MDA/mmol deoxyribose","__unknown__","cell-free deoxyribose degradation assay (TBA/MDA readout)","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_and_detection_method=deoxyribose degradation assay measuring hydroxyl-radical (prooxidant) formation via TBA-reactive malondialdehyde production",
"biological_system=cell-free deoxyribose assay",
"canonical_assay_context=cell-free deoxyribose degradation assay (TBA/MDA readout)",
"canonical_measurement... | [
"assay_and_detection_method=deoxyribose degradation assay measuring hydroxyl-radical (prooxidant) formation via TBA-reactive malondialdehyde production",
"biological_system=cell-free deoxyribose assay",
"canonical_assay_context=cell-free deoxyribose degradation assay (TBA/MDA readout)",
"canonical_measurement... | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 1.68 | 1.67 | 0.01 | 1.284384 | {
"nontransfer": 0.01941427076736879,
"transfer": 0.9805857292326312
} | ["carcinogens_v3","ros_or_rns_generation","\u00b5mol MDA/mmol deoxyribose","__unknown__","cell-free deoxyribose degradation assay (TBA/MDA readout)","__unknown__","L5"] | L5 | continuous | {
"calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f",
"groups": {
"assay_concept": "L5",
"measurement_kind": "continuous",
"query_condition_group": "[\"carcinogens_v3\",\"ros_or_rns_generation\",\"\\u00b5mol MDA/mmol deoxyribose\",\"__unknown__\",\"cell-free deoxyri... | 0.01 | 0.007786 | 0.980586 | 1.284384 | 0.980586 | 0.019414 | safety_canonical_v27 | 1 | true | 0.551724 | -1 | -1 | -1 | indirect_record | ["carcinogens_v3","ros_or_rns_generation","\u00b5mol MDA/mmol deoxyribose","__unknown__","cell-free deoxyribose degradation assay (TBA/MDA readout)","__unknown__","L5"] | JYSWDMZEZSKFQK-UHFFFAOYSA-N | YGGSOWXQHBUIGO-UHFFFAOYSA-N | O=C1c2ccccc2Cc2ccc(CCc3ccccc3)cc21 | O=C1c2ccccc2Cc2ccccc21 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.68",
"display_unit_text": "µmol MDA/mmol deoxyribose",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.68,
"aggregate_max": 1.68,
"aggregate_q... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.67",
"display_unit_text": "µmol MDA/mmol deoxyribose",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.67,
"aggregate_max": 1.67,
"aggregate_q... | 32 | 32 | 29 | id | train_exact_bucket.v27_safety | identity | {"assay_and_detection_method":"deoxyribose degradation assay measuring hydroxyl-radical (prooxidant) formation via TBA-reactive malondialdehyde production","biological_system":"cell-free deoxyribose assay","canonical_assay_context":"cell-free deoxyribose degradation assay (TBA/MDA readout)","canonical_measurement_scale... | {"assay_and_detection_method":"deoxyribose degradation assay measuring hydroxyl-radical (prooxidant) formation via TBA-reactive malondialdehyde production","biological_system":"cell-free deoxyribose assay","canonical_assay_context":"cell-free deoxyribose degradation assay (TBA/MDA readout)","canonical_measurement_scale... | L5 | gold_v1 | sr_40e90332eb3b40a48acc931941281f65 | sr_ca67274835dc4146a1803f69fc11bb1e | ["carcinogens_v3","ros_or_rns_generation","µmol MDA/mmol deoxyribose","__unknown__","cell-free deoxyribose degradation assay (TBA/MDA readout)","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=c1cc(/C=C/c2ccc(O)c(O)c2)oc2cccc(O)c12</SMILES>
- Assay and detection method: cell-free HOCl scavenging assay; IC50 determination (analytical detection not specified in provid... | (A) | train | d46f4fed681f6a6ef931f4f4885cf61ace578406e32b0cc1b1a508823a1a42f9 | -1 | null | -1 | null | null | null | carcinogens | carcinogens_v3 | limited_balanced_parent_morgan_first.v28_safety | carcinogens:32642d6eb37326a7c8870e9bedbc03a599258750aa0fe879150676afdf584982 | carcinogens:e701f12cc0352984f8cda789efe1285edaa4fb6e390f1352915241ce7358fc45 | carcinogens:32642d6eb37326a7c8870e9bedbc03a599258750aa0fe879150676afdf584982 | carcinogens:e701f12cc0352984f8cda789efe1285edaa4fb6e390f1352915241ce7358fc45 | HIKZMFLYUWPAOO-DAFODLJHSA-N | KCCRWJFXCONUFA-GQCTYLIASA-N | O=c1cc(/C=C/c2ccc(O)c(O)c2)oc2cc(O)ccc12 | O=c1cc(/C=C/c2ccc(O)c(O)c2)oc2cccc(O)c12 | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","HOCl scavenging assay (IC50)","__unknown__","L5"] | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","HOCl scavenging assay (IC50)","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_and_detection_method=cell-free HOCl scavenging assay; IC50 determination (analytical detection not specified in provided text)",
"biological_system=cell-free chemical scavenging assay",
"canonical_assay_context=HOCl scavenging assay (IC50)",
"canonical_measurement_scale_id=__unknown__",
"canonical_sp... | [
"assay_and_detection_method=cell-free HOCl scavenging assay; IC50 determination (analytical detection not specified in provided text)",
"biological_system=cell-free chemical scavenging assay",
"canonical_assay_context=HOCl scavenging assay (IC50)",
"canonical_measurement_scale_id=__unknown__",
"canonical_sp... | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 1.255273 | 1.227887 | 0.027386 | 0.432077 | {
"nontransfer": 0.0333692372866593,
"transfer": 0.9666307627133407
} | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","HOCl scavenging assay (IC50)","__unknown__","L5"] | L5 | continuous | {
"calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f",
"groups": {
"assay_concept": "L5",
"measurement_kind": "continuous",
"query_condition_group": "[\"carcinogens_v3\",\"reactive_species_scavenging\",\"\\u00b5M\",\"__unknown__\",\"HOCl scavenging assay (IC50)\",\"_... | 1.1 | 0.063382 | 0.966631 | 0.432077 | 0.966631 | 0.033369 | safety_canonical_v27 | 1 | true | 0.636364 | -1 | -1 | -1 | indirect_record | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","HOCl scavenging assay (IC50)","__unknown__","L5"] | HIKZMFLYUWPAOO-DAFODLJHSA-N | KCCRWJFXCONUFA-GQCTYLIASA-N | O=c1cc(C=Cc2ccccc2)oc2ccccc12 | O=c1cc(C=Cc2ccccc2)oc2ccccc12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "18",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 18,
"aggregate_max": 18,
"aggregate_q1": 18,
"aggregate_q3": 18
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "16.9",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 16.9,
"aggregate_max": 16.9,
"aggregate_q1": 16.9,
"aggregate_... | 24 | 24 | 21 | id | train_exact_bucket.v27_safety | log10 | {"assay_and_detection_method":"cell-free HOCl scavenging assay; IC50 determination (analytical detection not specified in provided text)","biological_system":"cell-free chemical scavenging assay","canonical_assay_context":"HOCl scavenging assay (IC50)","canonical_measurement_scale_id":"__unknown__","canonical_species_c... | {"assay_and_detection_method":"cell-free HOCl scavenging assay; IC50 determination (analytical detection not specified in provided text)","biological_system":"cell-free chemical scavenging assay","canonical_assay_context":"HOCl scavenging assay (IC50)","canonical_measurement_scale_id":"__unknown__","canonical_species_c... | L5 | gold_v1 | sr_c987b034346f4c07984560042976e4da | sr_fabf72011d584b819ed7440c9953ab12 | ["carcinogens_v3","reactive_species_scavenging","µM","__unknown__","HOCl scavenging assay (IC50)","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>S=C=NCCc1ccccc1</SMILES>
- Assay and detection method: spontaneous in-solution GSH conjugation kinetics at pH 7.4, 37 °C; rate constant determination
- Biological system: cell-f... | (A) | train | dcd5bfe2578313366faaf35859ff63b8e21da850515a856459b9245edfc66355 | -1 | null | -1 | null | null | null | carcinogens | carcinogens_v3 | limited_balanced_parent_morgan_first.v28_safety | carcinogens:1114291360085bc5b3a840a1c35807190e665e6ef04b2c6394420ea6b85930a2 | carcinogens:4950843eef3ac16c2c12651bf9c84e4dc2fcc4610559d7e9a6aa9153fc59f53b | carcinogens:1114291360085bc5b3a840a1c35807190e665e6ef04b2c6394420ea6b85930a2 | carcinogens:4950843eef3ac16c2c12651bf9c84e4dc2fcc4610559d7e9a6aa9153fc59f53b | MDKCFLQDBWCQCV-UHFFFAOYSA-N | IZJDOKYDEWTZSO-UHFFFAOYSA-N | S=C=NCc1ccccc1 | S=C=NCCc1ccccc1 | ["carcinogens_v3","direct_electrophile_nucleophile_reactivity","M^-1 s^-1","__unknown__","cell-free GSH reactivity (second-order rate constant)","__unknown__","L5"] | ["carcinogens_v3","direct_electrophile_nucleophile_reactivity","M^-1 s^-1","__unknown__","cell-free GSH reactivity (second-order rate constant)","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_and_detection_method=spontaneous in-solution GSH conjugation kinetics at pH 7.4, 37 °C; rate constant determination",
"biological_system=cell-free aqueous buffer, pH 7.4",
"canonical_assay_context=cell-free GSH reactivity (second-order rate constant)",
"canonical_measurement_scale_id=__unknown__",
"c... | [
"assay_and_detection_method=spontaneous in-solution GSH conjugation kinetics at pH 7.4, 37 °C; rate constant determination",
"biological_system=cell-free aqueous buffer, pH 7.4",
"canonical_assay_context=cell-free GSH reactivity (second-order rate constant)",
"canonical_measurement_scale_id=__unknown__",
"c... | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 1.252853 | 0.778151 | 0.474702 | 1.275794 | {
"nontransfer": 0.4306584064609683,
"transfer": 0.5693415935390317
} | ["carcinogens_v3","direct_electrophile_nucleophile_reactivity","M^-1 s^-1","__unknown__","cell-free GSH reactivity (second-order rate constant)","__unknown__","L5"] | L5 | continuous | {
"calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f",
"groups": {
"assay_concept": "L5",
"measurement_kind": "continuous",
"query_condition_group": "[\"carcinogens_v3\",\"direct_electrophile_nucleophile_reactivity\",\"M^-1 s^-1\",\"__unknown__\",\"cell-free GSH reac... | 11.9 | 0.372083 | 0.569342 | 1.275794 | 0.569342 | 0.430658 | safety_canonical_v27 | 1 | false | 0.615385 | -1 | -1 | -1 | indirect_record | ["carcinogens_v3","direct_electrophile_nucleophile_reactivity","M^-1 s^-1","__unknown__","cell-free GSH reactivity (second-order rate constant)","__unknown__","L5"] | MDKCFLQDBWCQCV-UHFFFAOYSA-N | IZJDOKYDEWTZSO-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "17.9",
"display_unit_text": "M^-1 s^-1",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 17.9,
"aggregate_max": 17.9,
"aggregate_q1": 17.9,
"agg... | {
"aggregation_method": "individual_record",
"display_measurement_text": "6",
"display_unit_text": "M^-1 s^-1",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 6,
"aggregate_max": 6,
"aggregate_q1": 6,
"aggregate_q3": ... | 60 | 60 | 32 | id | train_exact_bucket.v27_safety | log10 | {"assay_and_detection_method":"spontaneous in-solution GSH conjugation kinetics at pH 7.4, 37 \u00b0C; rate constant determination","biological_system":"cell-free aqueous buffer, pH 7.4","canonical_assay_context":"cell-free GSH reactivity (second-order rate constant)","canonical_measurement_scale_id":"__unknown__","can... | {"assay_and_detection_method":"spontaneous in-solution GSH conjugation kinetics at pH 7.4, 37 \u00b0C; rate constant determination","biological_system":"cell-free aqueous buffer, pH 7.4","canonical_assay_context":"cell-free GSH reactivity (second-order rate constant)","canonical_measurement_scale_id":"__unknown__","can... | L5 | gold_v1 | sr_61840b3cbbbe4fc7b9295a6189cc61a4 | sr_595badeecc864ec79ca314a73903d978 | ["carcinogens_v3","direct_electrophile_nucleophile_reactivity","M^-1 s^-1","__unknown__","cell-free GSH reactivity (second-order rate constant)","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12</SMILES>
- Assay and detection method: in-chemico scavenging assay; IC50 from scavenging of the added oxidant species
- Biological sys... | (B) | train | 403589a70aaacb696f5eb613ea3dfec61b99eeb478aa7ee92ad188a8b1f5f7cf | -1 | null | -1 | null | null | null | carcinogens | carcinogens_v3 | limited_balanced_parent_morgan_first.v28_safety | carcinogens:ad1615442b5c51a86b567a11760d38424dcd044e6b08d8d55f39d153e592ecac | carcinogens:374532ccd36495d079c4cfd89e78b69d4c4f158bc893f935ae7a6dacfab7acd0 | carcinogens:ad1615442b5c51a86b567a11760d38424dcd044e6b08d8d55f39d153e592ecac | carcinogens:374532ccd36495d079c4cfd89e78b69d4c4f158bc893f935ae7a6dacfab7acd0 | IYRMWMYZSQPJKC-UHFFFAOYSA-N | REFJWTPEDVJJIY-UHFFFAOYSA-N | O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","HOCl scavenging assay (IC50)","__unknown__","L5"] | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","HOCl scavenging assay (IC50)","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_and_detection_method=in-chemico scavenging assay; IC50 from scavenging of the added oxidant species",
"biological_system=cell-free reaction medium",
"canonical_assay_context=HOCl scavenging assay (IC50)",
"canonical_measurement_scale_id=__unknown__",
"canonical_species_context=__unknown__",
"endpoi... | [
"assay_and_detection_method=in-chemico scavenging assay; IC50 from scavenging of the added oxidant species",
"biological_system=cell-free reaction medium",
"canonical_assay_context=HOCl scavenging assay (IC50)",
"canonical_measurement_scale_id=__unknown__",
"canonical_species_context=__unknown__",
"endpoi... | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | far | 0.877371 | 0.700704 | 0.176668 | 0.432077 | {
"nontransfer": 0.5221857500723381,
"transfer": 0.47781424992766186
} | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","HOCl scavenging assay (IC50)","__unknown__","L5"] | L5 | continuous | {
"calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f",
"groups": {
"assay_concept": "L5",
"measurement_kind": "continuous",
"query_condition_group": "[\"carcinogens_v3\",\"reactive_species_scavenging\",\"\\u00b5M\",\"__unknown__\",\"HOCl scavenging assay (IC50)\",\"_... | 2.52 | 0.40888 | 0.477814 | 0.432077 | 0.477814 | 0.522186 | safety_canonical_v27 | 0 | false | 0.783784 | -1 | -1 | -1 | indirect_record | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","HOCl scavenging assay (IC50)","__unknown__","L5"] | IYRMWMYZSQPJKC-UHFFFAOYSA-N | REFJWTPEDVJJIY-UHFFFAOYSA-N | O=c1cc(-c2ccccc2)oc2ccccc12 | O=c1cc(-c2ccccc2)oc2ccccc12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "7.54",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 7.54,
"aggregate_max": 7.54,
"aggregate_q1": 7.54,
"aggregate_... | {
"aggregation_method": "individual_record",
"display_measurement_text": "5.02",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5.02,
"aggregate_max": 5.02,
"aggregate_q1": 5.02,
"aggregate_... | 24 | 24 | 21 | id | train_exact_bucket.v27_safety | log10 | {"assay_and_detection_method":"in-chemico scavenging assay; IC50 from scavenging of the added oxidant species","biological_system":"cell-free reaction medium","canonical_assay_context":"HOCl scavenging assay (IC50)","canonical_measurement_scale_id":"__unknown__","canonical_species_context":"__unknown__","confidence":0.... | {"assay_and_detection_method":"in-chemico scavenging assay; IC50 from scavenging of the added oxidant species","biological_system":"cell-free reaction medium","canonical_assay_context":"HOCl scavenging assay (IC50)","canonical_measurement_scale_id":"__unknown__","canonical_species_context":"__unknown__","confidence":0.... | L5 | gold_v1 | sr_735879255f364d5bbaefb22e38c9db51 | sr_1df54f73dd4e4621b9e2ddf5a13a7cf8 | ["carcinogens_v3","reactive_species_scavenging","µM","__unknown__","HOCl scavenging assay (IC50)","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CN1CC(O)(c2ccc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)Sc2ccccc21</SMILES>
- Assay and detection method: DPPH radical interaction (decolorization) assay, IC50 determination; time c... | (A) | train | e51895a2c14bb0ac0f1a256d71f7c29fc32fc6b0261515774a2caae57820e447 | -1 | null | -1 | null | null | null | carcinogens | carcinogens_v3 | limited_balanced_parent_morgan_first.v28_safety | carcinogens:54860244fa44d47acd0750a5ca5a57e125f1b66374cafa26177fdcd70953e9bc | carcinogens:213e4ed567115e21db319505a0fe60037d3960598fdea09b63736389d8e42651 | carcinogens:54860244fa44d47acd0750a5ca5a57e125f1b66374cafa26177fdcd70953e9bc | carcinogens:213e4ed567115e21db319505a0fe60037d3960598fdea09b63736389d8e42651 | MWLSOWXNZPKENC-UHFFFAOYSA-N | NULATMRUBOBKOS-UHFFFAOYSA-N | CC(c1cc2ccccc2s1)N(O)C(N)=O | CN1CC(O)(c2ccc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)Sc2ccccc21 | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","DPPH radical scavenging","__unknown__","L5"] | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","DPPH radical scavenging","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_and_detection_method=DPPH stable-free-radical scavenging; spectrophotometric determination of remaining DPPH",
"biological_system=cell-free chemical reaction of DPPH radical with test compound in solution",
"canonical_assay_context=DPPH radical scavenging",
"canonical_measurement_scale_id=__unknown__",... | [
"assay_and_detection_method=DPPH radical interaction (decolorization) assay, IC50 determination; time course at 30 and 60 min",
"canonical_assay_context=DPPH radical scavenging",
"canonical_measurement_scale_id=__unknown__",
"canonical_species_context=__unknown__",
"endpoint=DPPH radical interaction/scaveng... | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 1.633468 | 1.531479 | 0.10199 | 0.686402 | {
"nontransfer": 0.07487265392766829,
"transfer": 0.9251273460723317
} | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","DPPH radical scavenging","__unknown__","L5"] | L5 | continuous | {
"calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f",
"groups": {
"assay_concept": "L5",
"measurement_kind": "continuous",
"query_condition_group": "[\"carcinogens_v3\",\"reactive_species_scavenging\",\"\\u00b5M\",\"__unknown__\",\"DPPH radical scavenging\",\"__unkn... | 9 | 0.148586 | 0.925127 | 0.686402 | 0.925127 | 0.074873 | safety_canonical_v27 | 1 | true | 0.128571 | -1 | -1 | -1 | indirect_record | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","DPPH radical scavenging","__unknown__","L5"] | MWLSOWXNZPKENC-UHFFFAOYSA-N | NULATMRUBOBKOS-UHFFFAOYSA-N | c1ccc2sccc2c1 | c1ccc(-c2ccc(C3CNc4ccccc4S3)cc2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "43",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 43,
"aggregate_max": 43,
"aggregate_q1": 43,
"aggregate_q3": 43
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "34",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 34,
"aggregate_max": 34,
"aggregate_q1": 34,
"aggregate_q3": 34
... | 33 | 33 | 32 | id | train_exact_bucket.v27_safety | log10 | {"assay_and_detection_method":"DPPH stable-free-radical scavenging; spectrophotometric determination of remaining DPPH","biological_system":"cell-free chemical reaction of DPPH radical with test compound in solution","canonical_assay_context":"DPPH radical scavenging","canonical_measurement_scale_id":"__unknown__","can... | {"assay_and_detection_method":"DPPH radical interaction (decolorization) assay, IC50 determination; time course at 30 and 60 min","biological_system":null,"canonical_assay_context":"DPPH radical scavenging","canonical_measurement_scale_id":"__unknown__","canonical_species_context":"__unknown__","confidence":0.6,"effect... | L5 | gold_v1 | sr_d00156fae2a34ed0a3715cf26c4f1db4 | sr_fbbe0fb618de46fca8a79f6ed645d1fd | ["carcinogens_v3","reactive_species_scavenging","µM","__unknown__","DPPH radical scavenging","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CN1CC(O)(c2ccc(-c3ccccc3)cc2)OC2CCCCC21</SMILES>
- Assay and detection method: inhibition of lipid peroxidation assay; IC50 determination
- Canonical assay context: lipid peroxi... | (A) | train | 4e4d52d2b584e433794b0b506f952282c0df33d3c6448b56ea6b9d30763a7889 | -1 | null | -1 | null | null | null | carcinogens | carcinogens_v3 | limited_balanced_parent_morgan_first.v28_safety | carcinogens:550978d5e385023209ad013025c06d03d136b05ed5486081b6b90518f463e7f8 | carcinogens:67a227cf89fa50506f750434254699a87d03df4c0c0ebf330b49ea57b0e469b2 | carcinogens:550978d5e385023209ad013025c06d03d136b05ed5486081b6b90518f463e7f8 | carcinogens:67a227cf89fa50506f750434254699a87d03df4c0c0ebf330b49ea57b0e469b2 | OPJZLUXFQFQYAI-GNPVFZCLSA-N | CQGKTPGCGWALAB-UHFFFAOYSA-N | O=c1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | CN1CC(O)(c2ccc(-c3ccccc3)cc2)OC2CCCCC21 | ["carcinogens_v3","lipid_peroxidation","\u00b5M","__unknown__","lipid peroxidation inhibition assay (IC50)","__unknown__","L5"] | ["carcinogens_v3","lipid_peroxidation","\u00b5M","__unknown__","lipid peroxidation inhibition assay (IC50)","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_and_detection_method=Lipid peroxidation (Lpx) inhibition assay; IC50 determination",
"canonical_assay_context=lipid peroxidation inhibition assay (IC50)",
"canonical_measurement_scale_id=__unknown__",
"canonical_species_context=__unknown__",
"endpoint=inhibition of lipid peroxidation (Lpx), IC50",
... | [
"assay_and_detection_method=inhibition of lipid peroxidation assay; IC50 determination",
"canonical_assay_context=lipid peroxidation inhibition assay (IC50)",
"canonical_measurement_scale_id=__unknown__",
"canonical_species_context=__unknown__",
"endpoint=inhibition of lipid peroxidation, IC50",
"endpoint... | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 2.987666 | 2.653213 | 0.334454 | 0.906622 | {
"nontransfer": 0.4228730495150751,
"transfer": 0.5771269504849249
} | ["carcinogens_v3","lipid_peroxidation","\u00b5M","__unknown__","lipid peroxidation inhibition assay (IC50)","__unknown__","L5"] | L5 | continuous | {
"calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f",
"groups": {
"assay_concept": "L5",
"measurement_kind": "continuous",
"query_condition_group": "[\"carcinogens_v3\",\"lipid_peroxidation\",\"\\u00b5M\",\"__unknown__\",\"lipid peroxidation inhibition assay (IC50)\... | 522 | 0.368901 | 0.577127 | 0.906622 | 0.577127 | 0.422873 | safety_canonical_v27 | 1 | false | 0.093023 | -1 | -1 | -1 | indirect_record | ["carcinogens_v3","lipid_peroxidation","\u00b5M","__unknown__","lipid peroxidation inhibition assay (IC50)","__unknown__","L5"] | OPJZLUXFQFQYAI-GNPVFZCLSA-N | CQGKTPGCGWALAB-UHFFFAOYSA-N | O=c1c(OC2CCCO2)c(-c2ccccc2)oc2ccccc12 | c1ccc(-c2ccc(C3CNC4CCCCC4O3)cc2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "972",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 972,
"aggregate_max": 972,
"aggregate_q1": 972,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "450",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 450,
"aggregate_max": 450,
"aggregate_q1": 450,
"aggregate_q3":... | 44 | 44 | 42 | id | train_exact_bucket.v27_safety | log10 | {"assay_and_detection_method":"Lipid peroxidation (Lpx) inhibition assay; IC50 determination","biological_system":null,"canonical_assay_context":"lipid peroxidation inhibition assay (IC50)","canonical_measurement_scale_id":"__unknown__","canonical_species_context":"__unknown__","confidence":0.8,"effect_direction":"abso... | {"assay_and_detection_method":"inhibition of lipid peroxidation assay; IC50 determination","biological_system":null,"canonical_assay_context":"lipid peroxidation inhibition assay (IC50)","canonical_measurement_scale_id":"__unknown__","canonical_species_context":"__unknown__","confidence":0.7,"effect_direction":"absolut... | L5 | gold_v1 | sr_1a17d1461f7744bdb7310aca44f8da40 | sr_d88304fecb604abea87652517b703fa7 | ["carcinogens_v3","lipid_peroxidation","µM","__unknown__","lipid peroxidation inhibition assay (IC50)","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(O)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2</SMILES>
- Assay and detection method: deoxyribose degradation assay measuring hydroxyl-radical (prooxidant) formation via TBA-reactive mal... | (B) | train | 711533842756f941c10fa22aba0a88a159f05e71c5aa828904002e162167ebf2 | -1 | null | -1 | null | null | null | carcinogens | carcinogens_v3 | limited_balanced_parent_morgan_first.v28_safety | carcinogens:c9a36e4bfccc9b7086db3499965438cfb416d469bf82895d9180015f756cbf3a | carcinogens:b4fc80f73d681a8e865a48dd7e09dd6f0f43d5385c41ddcd22129f70a68d8f77 | carcinogens:c9a36e4bfccc9b7086db3499965438cfb416d469bf82895d9180015f756cbf3a | carcinogens:b4fc80f73d681a8e865a48dd7e09dd6f0f43d5385c41ddcd22129f70a68d8f77 | XCNJRZIVZYXXGV-UHFFFAOYSA-N | IXLRLZOYKJERRA-UHFFFAOYSA-N | O=C(Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2)NO | O=C(O)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2 | ["carcinogens_v3","ros_or_rns_generation","\u00b5mol MDA/mmol deoxyribose","__unknown__","cell-free deoxyribose degradation assay (TBA/MDA readout)","__unknown__","L5"] | ["carcinogens_v3","ros_or_rns_generation","\u00b5mol MDA/mmol deoxyribose","__unknown__","cell-free deoxyribose degradation assay (TBA/MDA readout)","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_and_detection_method=deoxyribose degradation assay measuring hydroxyl-radical (prooxidant) formation via TBA-reactive malondialdehyde production",
"biological_system=cell-free deoxyribose assay",
"canonical_assay_context=cell-free deoxyribose degradation assay (TBA/MDA readout)",
"canonical_measurement... | [
"assay_and_detection_method=deoxyribose degradation assay measuring hydroxyl-radical (prooxidant) formation via TBA-reactive malondialdehyde production",
"biological_system=cell-free deoxyribose assay",
"canonical_assay_context=cell-free deoxyribose degradation assay (TBA/MDA readout)",
"canonical_measurement... | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | far | 1.89 | 3.74 | 1.85 | 1.284384 | {
"nontransfer": 0.9999696835674164,
"transfer": 0.00003031643258350192
} | ["carcinogens_v3","ros_or_rns_generation","\u00b5mol MDA/mmol deoxyribose","__unknown__","cell-free deoxyribose degradation assay (TBA/MDA readout)","__unknown__","L5"] | L5 | continuous | {
"calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f",
"groups": {
"assay_concept": "L5",
"measurement_kind": "continuous",
"query_condition_group": "[\"carcinogens_v3\",\"ros_or_rns_generation\",\"\\u00b5mol MDA/mmol deoxyribose\",\"__unknown__\",\"cell-free deoxyri... | 1.85 | 1.440379 | 0.00003 | 1.284384 | 0.00003 | 0.99997 | safety_canonical_v27 | 0 | true | 0.744186 | -1 | -1 | -1 | indirect_record | ["carcinogens_v3","ros_or_rns_generation","\u00b5mol MDA/mmol deoxyribose","__unknown__","cell-free deoxyribose degradation assay (TBA/MDA readout)","__unknown__","L5"] | XCNJRZIVZYXXGV-UHFFFAOYSA-N | IXLRLZOYKJERRA-UHFFFAOYSA-N | O=C1c2ccccc2Cc2ccccc21 | O=C1c2ccccc2Cc2ccccc21 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.89",
"display_unit_text": "µmol MDA/mmol deoxyribose",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.89,
"aggregate_max": 1.89,
"aggregate_q... | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.74",
"display_unit_text": "µmol MDA/mmol deoxyribose",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.74,
"aggregate_max": 3.74,
"aggregate_q... | 32 | 32 | 29 | id | train_exact_bucket.v27_safety | identity | {"assay_and_detection_method":"deoxyribose degradation assay measuring hydroxyl-radical (prooxidant) formation via TBA-reactive malondialdehyde production","biological_system":"cell-free deoxyribose assay","canonical_assay_context":"cell-free deoxyribose degradation assay (TBA/MDA readout)","canonical_measurement_scale... | {"assay_and_detection_method":"deoxyribose degradation assay measuring hydroxyl-radical (prooxidant) formation via TBA-reactive malondialdehyde production","biological_system":"cell-free deoxyribose assay","canonical_assay_context":"cell-free deoxyribose degradation assay (TBA/MDA readout)","canonical_measurement_scale... | L5 | gold_v1 | sr_a2d6c1c660404154bcc05d7c1ab947d0 | sr_5da1edef25c94b8a851cf2b9f215296c | ["carcinogens_v3","ros_or_rns_generation","µmol MDA/mmol deoxyribose","__unknown__","cell-free deoxyribose degradation assay (TBA/MDA readout)","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C[C@@H](NC(=O)/C(C#N)=C/c1ccccn1)c1ccccc1</SMILES>
- Assay interpretation conditions: MTT used as direct viability endpoint. Higher EC50 in non-transformed rat astrocytes than i... | (B) | train | f7bf226ab7bc9dd2ebda53908ccdc764f78edd444e599edda2ea46fd3291f837 | -1 | null | -1 | null | null | null | carcinogens | carcinogens_v1 | limited_balanced_parent_morgan_first.v28_safety | carcinogens:c59da11146be10d3de7e89bf8c65bfda36aa0e42c17affc6fa78f15009d7b481 | carcinogens:c65d4f414565607834d727e4c3407ffbd38c61fa4d1c695bb9e81a8f2bb82af0 | carcinogens:c59da11146be10d3de7e89bf8c65bfda36aa0e42c17affc6fa78f15009d7b481 | carcinogens:c65d4f414565607834d727e4c3407ffbd38c61fa4d1c695bb9e81a8f2bb82af0 | RUGBTJHKHVKVLX-JMRXEAOASA-N | RUGBTJHKHVKVLX-WDGDVPDHSA-N | C[C@H](NC(=O)/C(C#N)=C/c1ccccn1)c1ccccc1 | C[C@@H](NC(=O)/C(C#N)=C/c1ccccn1)c1ccccc1 | ["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","MTT assay","L5"] | ["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","MTT assay","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_interpretation_conditions=MTT used as direct viability endpoint. Higher EC50 in non-transformed rat astrocytes than in C6 glioma cells (20 µM), reported as lower toxicity toward non-transformed cells.",
"assay_method=MTT metabolism assay",
"biological_test_system=In-vitro non-transformed primary rat astr... | [
"assay_interpretation_conditions=MTT used as direct viability endpoint. Higher EC50 in non-transformed rat astrocytes than in C6 glioma cells (20 µM), reported as lower toxicity toward non-transformed cells.",
"assay_method=MTT metabolism assay",
"biological_test_system=In-vitro non-transformed primary rat astr... | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | far | 38 | 28 | 10 | 16.586102 | {
"nontransfer": 0.8838232288087761,
"transfer": 0.11617677119122391
} | ["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","MTT assay","L5"] | L5 | continuous | {
"calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f",
"groups": {
"assay_concept": "L5",
"measurement_kind": "continuous",
"query_condition_group": "[\"carcinogens_v1\",\"cell viability or survival\",\"\\u00b5M\",\"__unknown__\",\"MTT assay\",\"L5\"]",
"query_co... | 10 | 0.602914 | 0.116177 | 16.586102 | 0.116177 | 0.883823 | safety_canonical_v27 | 0 | true | 1 | -1 | -1 | -1 | indirect_record | ["carcinogens_v1","cell viability or survival","\u00b5M","__unknown__","MTT assay","L5"] | RUGBTJHKHVKVLX-JMRXEAOASA-N | RUGBTJHKHVKVLX-WDGDVPDHSA-N | O=C(C=Cc1ccccn1)NCc1ccccc1 | O=C(C=Cc1ccccn1)NCc1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "38",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 38,
"aggregate_max": 38,
"aggregate_q1": 38,
"aggregate_q3": 38
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "28",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 28,
"aggregate_max": 28,
"aggregate_q1": 28,
"aggregate_q3": 28
... | 21 | 21 | 11 | id | train_exact_bucket.v27_safety | identity | {"assay_interpretation_conditions":"MTT used as direct viability endpoint. Higher EC50 in non-transformed rat astrocytes than in C6 glioma cells (20 \u00b5M), reported as lower toxicity toward non-transformed cells.","assay_method":"MTT metabolism assay","biological_test_system":"In-vitro non-transformed primary rat as... | {"assay_interpretation_conditions":"MTT used as direct viability endpoint. Higher EC50 in non-transformed rat astrocytes than in C6 glioma cells (20 \u00b5M), reported as lower toxicity toward non-transformed cells.","assay_method":"MTT metabolism assay","biological_test_system":"In-vitro non-transformed primary rat as... | L5 | gold_v1 | sr_9ea25b99a9984fef9a828205e28c77aa | sr_bd03c167812e47a9b1f90948af4be3ea | ["carcinogens_v1","cell viability or survival","µM","__unknown__","MTT assay"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCCCCCCCCCCCCCCCCCOC1=C(O)[C@@H](C(O)CO)OC1=O</SMILES>
- Assay and detection method: inhibition of spontaneous lipid autoxidation in rat brain homogenate; TBARS assay, concentra... | (A) | train | 9e78019a9621c10e23bce08e95fde0a0d9db6467b6fcab38b85deae36ccaa4b1 | -1 | null | -1 | null | null | null | carcinogens | carcinogens_v3 | limited_balanced_parent_morgan_first.v28_safety | carcinogens:5f0a6348a1f7928dbb28debe7cd871693150d745364ac0838d36ceafc1500278 | carcinogens:fbf9701cea32e8c8ff1739251b0b5500b29fc951da6b9958ca851569d5668f6c | carcinogens:5f0a6348a1f7928dbb28debe7cd871693150d745364ac0838d36ceafc1500278 | carcinogens:fbf9701cea32e8c8ff1739251b0b5500b29fc951da6b9958ca851569d5668f6c | BVVFOLSZMQVDKV-KXQIQQEYSA-N | OIRQROBVKNWIIW-LWMIZPGFSA-N | CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12 | CCCCCCCCCCCCCCCCCCOC1=C(O)[C@@H](C(O)CO)OC1=O | ["carcinogens_v3","lipid_peroxidation","\u00b5M","__unknown__","TBARS assay","rat","L5"] | ["carcinogens_v3","lipid_peroxidation","\u00b5M","__unknown__","TBARS assay","rat","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_and_detection_method=Fe(III)-ascorbate induced lipid peroxidation in isolated rat liver nuclei; thiobarbituric acid (TBA) test with chromogen extraction into butan-1-ol and absorbance at 532 nm",
"biological_system=isolated rat liver nuclei (0.57 mg protein, 0.84 mg DNA per 1 ml reaction) in 10 mM KH2PO4-K... | [
"assay_and_detection_method=inhibition of spontaneous lipid autoxidation in rat brain homogenate; TBARS assay, concentration giving 50% inhibition",
"biological_system=rat brain homogenate",
"canonical_assay_context=TBARS assay",
"canonical_measurement_scale_id=__unknown__",
"canonical_species_context=rat",... | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 1.075547 | 0.778151 | 0.297396 | 0.995338 | {
"nontransfer": 0.2665664907919849,
"transfer": 0.7334335092080151
} | ["carcinogens_v3","lipid_peroxidation","\u00b5M","__unknown__","TBARS assay","rat","L5"] | L5 | continuous | {
"calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f",
"groups": {
"assay_concept": "L5",
"measurement_kind": "continuous",
"query_condition_group": "[\"carcinogens_v3\",\"lipid_peroxidation\",\"\\u00b5M\",\"__unknown__\",\"TBARS assay\",\"rat\",\"L5\"]",
"query_... | 5.9 | 0.298789 | 0.733434 | 0.995338 | 0.733434 | 0.266566 | safety_canonical_v27 | 1 | true | 0.158537 | -1 | -1 | -1 | indirect_record | ["carcinogens_v3","lipid_peroxidation","\u00b5M","__unknown__","TBARS assay","rat","L5"] | BVVFOLSZMQVDKV-KXQIQQEYSA-N | OIRQROBVKNWIIW-LWMIZPGFSA-N | c1ccc2c(c1)CCC1C2CCC2CCCC21 | O=C1C=CCO1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "11.9",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 11.9,
"aggregate_max": 11.9,
"aggregate_q1": 11.9,
"aggregate_... | {
"aggregation_method": "individual_record",
"display_measurement_text": "6",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 6,
"aggregate_max": 6,
"aggregate_q1": 6,
"aggregate_q3": 6
} | 39 | 39 | 37 | id | train_exact_bucket.v27_safety | log10 | {"assay_and_detection_method":"Fe(III)-ascorbate induced lipid peroxidation in isolated rat liver nuclei; thiobarbituric acid (TBA) test with chromogen extraction into butan-1-ol and absorbance at 532 nm","biological_system":"isolated rat liver nuclei (0.57 mg protein, 0.84 mg DNA per 1 ml reaction) in 10 mM KH2PO4-KOH... | {"assay_and_detection_method":"inhibition of spontaneous lipid autoxidation in rat brain homogenate; TBARS assay, concentration giving 50% inhibition","biological_system":"rat brain homogenate","canonical_assay_context":"TBARS assay","canonical_measurement_scale_id":"__unknown__","canonical_species_context":"rat","conf... | L5 | gold_v1 | sr_05a41971bc1a471ab034778acf2b42c1 | sr_71864d7a4df240a88d0d465a9c591dd9 | ["carcinogens_v3","lipid_peroxidation","µM","__unknown__","TBARS assay","rat"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(C=Cc1ccccc1)CC(=O)C=Cc1ccccc1</SMILES>
- Assay and detection method: DPPH decolorization assay; UV spectrophotometry at 517 nm, ethanolic DPPH (100 µM) at room temperature o... | (B) | train | 1fc6e62fa97f5cfa6b6609184c7bf30fd6b83a71be67944742918158f3384f5e | -1 | null | -1 | null | null | null | carcinogens | carcinogens_v3 | limited_balanced_parent_morgan_first.v28_safety | carcinogens:5a3cd09716f7504fbc5a01bd4ce370aa7b2c7996d2eeae12cdd9c2cd9b7ef01e | carcinogens:df9ecf62da8716b894022d04a7dc5de7ecb6874220be2124ebacc9ef4d7c35a7 | carcinogens:5a3cd09716f7504fbc5a01bd4ce370aa7b2c7996d2eeae12cdd9c2cd9b7ef01e | carcinogens:df9ecf62da8716b894022d04a7dc5de7ecb6874220be2124ebacc9ef4d7c35a7 | XUJNEKJLAYXESH-REOHCLBHSA-N | UXLWOYFDJVFCBR-UHFFFAOYSA-N | N[C@@H](CS)C(=O)O | O=C(C=Cc1ccccc1)CC(=O)C=Cc1ccccc1 | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","DPPH radical scavenging assay (spectrophotometric)","__unknown__","L5"] | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","DPPH radical scavenging assay (spectrophotometric)","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_and_detection_method=DPPH• decolorization scavenging assay against 200 µM DPPH•; spectroscopic IC50 determination",
"biological_system=cell-free radical-scavenging reaction mixture (cysteine titrated against 200 µM DPPH•)",
"canonical_assay_context=DPPH radical scavenging assay (spectrophotometric)",
"... | [
"assay_and_detection_method=DPPH decolorization assay; UV spectrophotometry at 517 nm, ethanolic DPPH (100 µM) at room temperature over 30 min",
"biological_system=ethanolic solution of DPPH (100 µM)",
"canonical_assay_context=DPPH radical scavenging assay (spectrophotometric)",
"canonical_measurement_scale_i... | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | far | 31.2 | 142.3 | 111.1 | 50.637039 | {
"nontransfer": 0.9999999838357125,
"transfer": 1.616428748758408e-8
} | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","DPPH radical scavenging assay (spectrophotometric)","__unknown__","L5"] | L5 | continuous | {
"calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f",
"groups": {
"assay_concept": "L5",
"measurement_kind": "continuous",
"query_condition_group": "[\"carcinogens_v3\",\"reactive_species_scavenging\",\"\\u00b5M\",\"__unknown__\",\"DPPH radical scavenging assay (spe... | 111.1 | 2.194046 | 0 | 50.637039 | 0 | 1 | safety_canonical_v27 | 0 | true | 0.15625 | -1 | -1 | -1 | indirect_record | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","DPPH radical scavenging assay (spectrophotometric)","__unknown__","L5"] | XUJNEKJLAYXESH-REOHCLBHSA-N | UXLWOYFDJVFCBR-UHFFFAOYSA-N | parent:XUJNEKJLAYXESH-REOHCLBHSA-N | O=C(C=Cc1ccccc1)CC(=O)C=Cc1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "31.2",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 31.2,
"aggregate_max": 31.2,
"aggregate_q1": 31.2,
"aggregate_... | {
"aggregation_method": "individual_record",
"display_measurement_text": "142.3",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 142.3,
"aggregate_max": 142.3,
"aggregate_q1": 142.3,
"aggreg... | 27 | 27 | 26 | id | train_exact_bucket.v27_safety | identity | {"assay_and_detection_method":"DPPH\u2022 decolorization scavenging assay against 200 \u00b5M DPPH\u2022; spectroscopic IC50 determination","biological_system":"cell-free radical-scavenging reaction mixture (cysteine titrated against 200 \u00b5M DPPH\u2022)","canonical_assay_context":"DPPH radical scavenging assay (spe... | {"assay_and_detection_method":"DPPH decolorization assay; UV spectrophotometry at 517 nm, ethanolic DPPH (100 \u00b5M) at room temperature over 30 min","biological_system":"ethanolic solution of DPPH (100 \u00b5M)","canonical_assay_context":"DPPH radical scavenging assay (spectrophotometric)","canonical_measurement_sca... | L5 | gold_v1 | sr_cada9e6c8beb42049b51194f6a05b273 | sr_e3287572b02d433881a57aeebfc1e213 | ["carcinogens_v3","reactive_species_scavenging","µM","__unknown__","DPPH radical scavenging assay (spectrophotometric)","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CN(O)C(=O)CCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2</SMILES>
- Assay and detection method: deoxyribose degradation assay measuring hydroxyl-radical (prooxidant) formation via TBA-reacti... | (A) | train | 2fe3f9284d09e837b299449bee80d6efed2650fbb7e0cabc1cb12d966842f772 | -1 | null | -1 | null | null | null | carcinogens | carcinogens_v3 | limited_balanced_parent_morgan_first.v28_safety | carcinogens:712084e14ae2200ded5ddf7e77ed6fbee5a115a9fcdaacd21ef480842afc7e19 | carcinogens:ea66c4aac9c0b3fea6fcfb69ec6f65bc8f7399bfec5b409874c95f123719c61d | carcinogens:712084e14ae2200ded5ddf7e77ed6fbee5a115a9fcdaacd21ef480842afc7e19 | carcinogens:ea66c4aac9c0b3fea6fcfb69ec6f65bc8f7399bfec5b409874c95f123719c61d | ZWOYICPUYHRHKG-UHFFFAOYSA-N | GKNZLRDDKGJSJQ-UHFFFAOYSA-N | CN(O)C(=O)CCCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2 | CN(O)C(=O)CCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2 | ["carcinogens_v3","ros_or_rns_generation","\u00b5mol MDA/mmol deoxyribose","__unknown__","cell-free deoxyribose degradation assay (TBA/MDA readout)","__unknown__","L5"] | ["carcinogens_v3","ros_or_rns_generation","\u00b5mol MDA/mmol deoxyribose","__unknown__","cell-free deoxyribose degradation assay (TBA/MDA readout)","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_and_detection_method=deoxyribose degradation assay measuring hydroxyl-radical (prooxidant) formation via TBA-reactive malondialdehyde production",
"biological_system=cell-free deoxyribose assay",
"canonical_assay_context=cell-free deoxyribose degradation assay (TBA/MDA readout)",
"canonical_measurement... | [
"assay_and_detection_method=deoxyribose degradation assay measuring hydroxyl-radical (prooxidant) formation via TBA-reactive malondialdehyde production",
"biological_system=cell-free deoxyribose assay",
"canonical_assay_context=cell-free deoxyribose degradation assay (TBA/MDA readout)",
"canonical_measurement... | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 1.36 | 1.5 | 0.14 | 1.284384 | {
"nontransfer": 0.05166224711815848,
"transfer": 0.9483377528818415
} | ["carcinogens_v3","ros_or_rns_generation","\u00b5mol MDA/mmol deoxyribose","__unknown__","cell-free deoxyribose degradation assay (TBA/MDA readout)","__unknown__","L5"] | L5 | continuous | {
"calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f",
"groups": {
"assay_concept": "L5",
"measurement_kind": "continuous",
"query_condition_group": "[\"carcinogens_v3\",\"ros_or_rns_generation\",\"\\u00b5mol MDA/mmol deoxyribose\",\"__unknown__\",\"cell-free deoxyri... | 0.14 | 0.109002 | 0.948338 | 1.284384 | 0.948338 | 0.051662 | safety_canonical_v27 | 1 | true | 0.955556 | -1 | -1 | -1 | indirect_record | ["carcinogens_v3","ros_or_rns_generation","\u00b5mol MDA/mmol deoxyribose","__unknown__","cell-free deoxyribose degradation assay (TBA/MDA readout)","__unknown__","L5"] | ZWOYICPUYHRHKG-UHFFFAOYSA-N | GKNZLRDDKGJSJQ-UHFFFAOYSA-N | O=C1c2ccccc2Cc2ccccc21 | O=C1c2ccccc2Cc2ccccc21 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.36",
"display_unit_text": "µmol MDA/mmol deoxyribose",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.36,
"aggregate_max": 1.36,
"aggregate_q... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.5",
"display_unit_text": "µmol MDA/mmol deoxyribose",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.5,
"aggregate_max": 1.5,
"aggregate_q1":... | 32 | 32 | 29 | id | train_exact_bucket.v27_safety | identity | {"assay_and_detection_method":"deoxyribose degradation assay measuring hydroxyl-radical (prooxidant) formation via TBA-reactive malondialdehyde production","biological_system":"cell-free deoxyribose assay","canonical_assay_context":"cell-free deoxyribose degradation assay (TBA/MDA readout)","canonical_measurement_scale... | {"assay_and_detection_method":"deoxyribose degradation assay measuring hydroxyl-radical (prooxidant) formation via TBA-reactive malondialdehyde production","biological_system":"cell-free deoxyribose assay","canonical_assay_context":"cell-free deoxyribose degradation assay (TBA/MDA readout)","canonical_measurement_scale... | L5 | gold_v1 | sr_9fb6faba882f44a89b37b229a43372b8 | sr_2d03fc09009b436f9a9c3866045c5543 | ["carcinogens_v3","ros_or_rns_generation","µmol MDA/mmol deoxyribose","__unknown__","cell-free deoxyribose degradation assay (TBA/MDA readout)","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)O</SMILES>
- Assay and detection method: ABTS•+ radical cation scavenging assay; IC50 from concentration... | (B) | train | 59bb996b8b9495fb340b5120684ce54224406bb244e67c7b1c04a9ff0244c52c | -1 | null | -1 | null | null | null | carcinogens | carcinogens_v3 | limited_balanced_parent_morgan_first.v28_safety | carcinogens:d3430eb00397c45452e9fa3c3c37dd27ecc2b3824b374baf4306a59d81b5d730 | carcinogens:42ee02c1a767fc9d5b3ce894534155fd27518a816ce4f7a6b850b100454fd839 | carcinogens:d3430eb00397c45452e9fa3c3c37dd27ecc2b3824b374baf4306a59d81b5d730 | carcinogens:42ee02c1a767fc9d5b3ce894534155fd27518a816ce4f7a6b850b100454fd839 | LYBDVUVBAVYGMN-APIOZJFQSA-N | BKMFDOGRJDKZHH-SUSBGDECSA-N | B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)O | B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)O | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","ABTS radical cation scavenging assay (IC50/EC50)","__unknown__","L5"] | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","ABTS radical cation scavenging assay (IC50/EC50)","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_and_detection_method=ABTS•+ radical cation scavenging assay; IC50 from concentration-dependent scavenging",
"biological_system=cell-free chemical scavenging assay",
"canonical_assay_context=ABTS radical cation scavenging assay (IC50/EC50)",
"canonical_measurement_scale_id=__unknown__",
"canonical_spe... | [
"assay_and_detection_method=ABTS•+ radical cation scavenging assay; IC50 from concentration-dependent scavenging",
"biological_system=cell-free chemical scavenging assay",
"canonical_assay_context=ABTS radical cation scavenging assay (IC50/EC50)",
"canonical_measurement_scale_id=__unknown__",
"canonical_spe... | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | far | 26 | 39 | 13 | 13.62848 | {
"nontransfer": 0.9960843389354226,
"transfer": 0.003915661064577405
} | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","ABTS radical cation scavenging assay (IC50/EC50)","__unknown__","L5"] | L5 | continuous | {
"calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f",
"groups": {
"assay_concept": "L5",
"measurement_kind": "continuous",
"query_condition_group": "[\"carcinogens_v3\",\"reactive_species_scavenging\",\"\\u00b5M\",\"__unknown__\",\"ABTS radical cation scavenging ass... | 13 | 0.953885 | 0.003916 | 13.62848 | 0.003916 | 0.996084 | safety_canonical_v27 | 0 | true | 0.770492 | -1 | -1 | -1 | indirect_record | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","ABTS radical cation scavenging assay (IC50/EC50)","__unknown__","L5"] | LYBDVUVBAVYGMN-APIOZJFQSA-N | BKMFDOGRJDKZHH-SUSBGDECSA-N | c1ncc2ncn(C3CCCO3)c2n1 | c1ncc2ncn(C3CCCO3)c2n1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "26",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 26,
"aggregate_max": 26,
"aggregate_q1": 26,
"aggregate_q3": 26
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "39",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 39,
"aggregate_max": 39,
"aggregate_q1": 39,
"aggregate_q3": 39
... | 20 | 20 | 20 | id | train_exact_bucket.v27_safety | identity | {"assay_and_detection_method":"ABTS\u2022+ radical cation scavenging assay; IC50 from concentration-dependent scavenging","biological_system":"cell-free chemical scavenging assay","canonical_assay_context":"ABTS radical cation scavenging assay (IC50/EC50)","canonical_measurement_scale_id":"__unknown__","canonical_speci... | {"assay_and_detection_method":"ABTS\u2022+ radical cation scavenging assay; IC50 from concentration-dependent scavenging","biological_system":"cell-free chemical scavenging assay","canonical_assay_context":"ABTS radical cation scavenging assay (IC50/EC50)","canonical_measurement_scale_id":"__unknown__","canonical_speci... | L5 | gold_v1 | sr_7dcd0e919b0a4f7faf7a94eb508cb892 | sr_041075da456a44ad968c182cb434fd64 | ["carcinogens_v3","reactive_species_scavenging","µM","__unknown__","ABTS radical cation scavenging assay (IC50/EC50)","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2OC1(C)C)C3=O</SMILES>
- Assay and detection method: ABTS•+ radical cation scavenging ... | (B) | train | 4355be0cfd6e6cddecaa40b249aba66d19f57d982e3a7e4ccbd4d6ac946f66f9 | -1 | null | -1 | null | null | null | carcinogens | carcinogens_v3 | limited_balanced_parent_morgan_first.v28_safety | carcinogens:1f90eb7839d8d4bf5f6202f38768a15b52560452795f8b57dfd9bf0768c45b16 | carcinogens:44f28d72bdcc3dffff83db81aa7acfe3a5bd4143584d6527f60d454f115ae5fd | carcinogens:1f90eb7839d8d4bf5f6202f38768a15b52560452795f8b57dfd9bf0768c45b16 | carcinogens:44f28d72bdcc3dffff83db81aa7acfe3a5bd4143584d6527f60d454f115ae5fd | QEUSVONWKZQIDS-OVCLIPMQSA-N | KXTNVBQRLRYVCO-LPSZMIQCSA-N | CC(=O)Oc1ccc2c(c1)OC(=O)/C(=C(\C)NNC(=O)c1ccc(O)c(O)c1O)C2=O | CC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2OC1(C)C)C3=O | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","ABTS radical cation scavenging assay (IC50/EC50)","__unknown__","L5"] | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","ABTS radical cation scavenging assay (IC50/EC50)","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_and_detection_method=ABTS radical scavenging assay; IC50 derived from concentration-response",
"biological_system=cell-free chemical assay",
"canonical_assay_context=ABTS radical cation scavenging assay (IC50/EC50)",
"canonical_measurement_scale_id=__unknown__",
"canonical_species_context=__unknown__... | [
"assay_and_detection_method=ABTS•+ radical cation scavenging assay; IC50 determination (spectrophotometric readout not further specified in the provided text)",
"biological_system=cell-free chemical radical assay system",
"canonical_assay_context=ABTS radical cation scavenging assay (IC50/EC50)",
"canonical_m... | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | far | 4.5 | 16.6 | 12.1 | 13.62848 | {
"nontransfer": 0.9924487779723955,
"transfer": 0.007551222027604525
} | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","ABTS radical cation scavenging assay (IC50/EC50)","__unknown__","L5"] | L5 | continuous | {
"calibration_sha256": "f3dd0fee05ce70816b449a0f900efce7f2a35db53faecc8350cad75feb598e8f",
"groups": {
"assay_concept": "L5",
"measurement_kind": "continuous",
"query_condition_group": "[\"carcinogens_v3\",\"reactive_species_scavenging\",\"\\u00b5M\",\"__unknown__\",\"ABTS radical cation scavenging ass... | 12.1 | 0.887847 | 0.007551 | 13.62848 | 0.007551 | 0.992449 | safety_canonical_v27 | 0 | true | 0.180851 | -1 | -1 | -1 | indirect_record | ["carcinogens_v3","reactive_species_scavenging","\u00b5M","__unknown__","ABTS radical cation scavenging assay (IC50/EC50)","__unknown__","L5"] | QEUSVONWKZQIDS-OVCLIPMQSA-N | KXTNVBQRLRYVCO-LPSZMIQCSA-N | O=C1Oc2ccccc2C(=O)C1=CNNC(=O)c1ccccc1 | O=C(C1=C2OCCCC23CCCC(C1=O)C3=O)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "4.5",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 4.5,
"aggregate_max": 4.5,
"aggregate_q1": 4.5,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "16.6",
"display_unit_text": "µM",
"display_transform_id": "canonical_stage3.v10",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 16.6,
"aggregate_max": 16.6,
"aggregate_q1": 16.6,
"aggregate_... | 20 | 20 | 20 | id | train_exact_bucket.v27_safety | identity | {"assay_and_detection_method":"ABTS radical scavenging assay; IC50 derived from concentration-response","biological_system":"cell-free chemical assay","canonical_assay_context":"ABTS radical cation scavenging assay (IC50/EC50)","canonical_measurement_scale_id":"__unknown__","canonical_species_context":"__unknown__","co... | {"assay_and_detection_method":"ABTS\u2022+ radical cation scavenging assay; IC50 determination (spectrophotometric readout not further specified in the provided text)","biological_system":"cell-free chemical radical assay system","canonical_assay_context":"ABTS radical cation scavenging assay (IC50/EC50)","canonical_me... | L5 | gold_v1 | sr_042241877e3342b3a6d0789859fd7d12 | sr_1280ddcfd5d34dee85897248e9a0e85e | ["carcinogens_v3","reactive_species_scavenging","µM","__unknown__","ABTS radical cation scavenging assay (IC50/EC50)","__unknown__"] |
End of preview. Expand in Data Studio
Carcinogens record-level V27 L5
This level-specific release uses current V10 physical evidence, the active Gold-owned level mapping, and Gold-v1 parent-disjoint evaluation. Undefined variance ratios are allowed; defined ratios above 0.65 are excluded. Prompts display canonical Stage-3 measurement and unit pairs.
Rows: {'train': 2227, 'validation_ranking': 144, 'test_ranking': 142}
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