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 | source_level string | dataset_level string | training_component string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 0d290b46537796663defb92fbbdf17a09b206e87bc81c2cf9b5fbaf9410b1c25 | direct | train | 02f1a1198addbc6cf6cabd14247044d78e918d0f6a8e776e5a0c5f2d895dff43 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_1DC76E5CE61F20DDBC24 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_1DC76E5CE61F20DDBC24 | FVGANPIKNNCIKX-UHFFFAOYSA-N | SRRJCDUOSQWHGS-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.934426 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | SRRJCDUOSQWHGS-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(N(C)C)cc2)cc1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | de6a1c8d9b2bcb467b6f502d59d4356c9a21edb47cd516f9455b6792b913e429 | direct | train | 728952bbd918744690083293542a643353ee3fc31b2b7e722793087926731743 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_21D41CCB9160AB025373 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_21D41CCB9160AB025373 | FVGANPIKNNCIKX-UHFFFAOYSA-N | IHZXTIBMKNSJCJ-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(N(C)C)cc2)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.919355 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | IHZXTIBMKNSJCJ-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2S(=O)(=O)O)cc1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 4fd9bb16f6386ee1c4ed1657812fbacef436faef76f9a002bc7ba010a1094234 | direct | train | c227be6c63e99fb34f73377eb395b051740984f299edfd87529b16ff25d86bb5 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_25E6DC0AEBC7A0C5655C | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_25E6DC0AEBC7A0C5655C | FVGANPIKNNCIKX-UHFFFAOYSA-N | CTRXDTYTAAKVSM-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.850746 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | CTRXDTYTAAKVSM-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(O)cc2S(=O)(=O)O)cc1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | e38b1749392f6a55b0e871cd45c451478f8537498c711cd0b399285497594e8d | direct | train | 0d931cb8ec8c78ef497e27d59f40d552d9e4806d4c26f5183586dec7853f238c | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_B8BC91B69AEFF3DD3B89 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_B8BC91B69AEFF3DD3B89 | FVGANPIKNNCIKX-UHFFFAOYSA-N | VVJKKKDJADMKNM-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(O)cc2S(=O)(=O)O)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.814286 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | VVJKKKDJADMKNM-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1C</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 281ed07a208f087accf5c6314a2c6c3088d7e86c47e423b5c8756fc26076a62e | direct | train | 8c13ef01344509898721c2bc6bcfe2db11d77c73f2d65a437575e65d7adbf412 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_195078D92CFA9C53AEDD | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_195078D92CFA9C53AEDD | FVGANPIKNNCIKX-UHFFFAOYSA-N | OQQYJPVCDFFEIV-QZQOTICOSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1C | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.204819 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | OQQYJPVCDFFEIV-QZQOTICOSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccc(N=Nc2cccc3ccccc23)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Cc1ccc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(C)c1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | f7d5abd9e244eb01235aac5db46d832e3c67aa219ea8bdf95d82cb0ac2a5067f | direct | train | a4612b1a8697ae660fcd5ef7c477a18324f4e66a4c0a660eee5962d4227b0052 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_BA9F8F9EF37AEB9B95DF | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_BA9F8F9EF37AEB9B95DF | FVGANPIKNNCIKX-UHFFFAOYSA-N | YYYARFHFWYKNLF-FMQUCBEESA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | Cc1ccc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(C)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.2 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | YYYARFHFWYKNLF-FMQUCBEESA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccc(N=Nc2cccc3ccccc23)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>O=S(=O)(O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 55b1f502db329f32fde2567a42ee29e49ae41af44ffe969a69c590bcef207f91 | direct | train | 0de79bd2904b17f240e8f357620c51ccd94a4397b0d561eba174b49ce84a8b27 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_611AA8C809E5759B7555 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_611AA8C809E5759B7555 | FVGANPIKNNCIKX-UHFFFAOYSA-N | KEYWXKLGZZGHMT-ISLYRVAYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | O=S(=O)(O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.192308 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | KEYWXKLGZZGHMT-ISLYRVAYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccc(N=Nc2cccc3ccccc23)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Cc1cc(C)cc(S(=O)(=O)O)c1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 5afda3b9e4115a726dc3216717b70b0a6928b11d1f87b799efb3fc066c6bdb21 | direct | train | e7c150d885e76b9751e223884edcec1791716e8b581bfa5562e512c3ce45f7e2 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_D878C263EEC82E3385C3 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_D878C263EEC82E3385C3 | FVGANPIKNNCIKX-UHFFFAOYSA-N | QFVYAQIVJUCNSJ-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | Cc1cc(C)cc(S(=O)(=O)O)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.1875 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | QFVYAQIVJUCNSJ-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CC(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)c4ccc(S(=O)(=O)O)cc34)c(O)c12</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | a40c186ed56ee171399d18304eb6ef5f7e4ec8ae24e4c7fb8863028ea88a5f08 | direct | train | 4ff94e42b1650e15907c6f83566dfc03794127644f936aba93ba15192a9dfa66 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_72BC7F7F0576C431DEFD | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_72BC7F7F0576C431DEFD | FVGANPIKNNCIKX-UHFFFAOYSA-N | RXERRVKLABZRCU-CJQWSLHQSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CC(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)c4ccc(S(=O)(=O)O)cc34)c(O)c12 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.177083 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | RXERRVKLABZRCU-CJQWSLHQSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccc(N=Nc2ccc(N=Nc3ccc4ccccc4c3)c3ccccc23)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CN(C)c1ccc(/N=N/S(=O)(=O)O)cc1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 1f19d7304fc8defe445d9ab92af00b452eff803f42605bac254e4b99ed0e37be | direct | train | 503176ff6aaf2e0839c61034abd63c9c07dfe31ce0f09acee094542bbf4dc31b | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_8B76BD90DD3C80F7E469 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_8B76BD90DD3C80F7E469 | FVGANPIKNNCIKX-UHFFFAOYSA-N | FLTYACUMGDVPLP-MDZDMXLPSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CN(C)c1ccc(/N=N/S(=O)(=O)O)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.166667 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | FLTYACUMGDVPLP-MDZDMXLPSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)O)cc1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 6087855a75c600ecef076ae92884e4d37cda0f9474b806df5d50e76327a35dc6 | direct | train | 54e95cfcaa86f3cf8bccdfdabbdf0470693d28f8557e451490455b473809ef34 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_EB9B79B9AFB9AA3AF8C8 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_EB9B79B9AFB9AA3AF8C8 | FVGANPIKNNCIKX-UHFFFAOYSA-N | RFKITWRHKUYMRJ-ISLYRVAYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)O)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.162791 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | RFKITWRHKUYMRJ-ISLYRVAYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | O=C1C(N=Nc2ccccc2)C=NN1c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(/N=N/c3ccccc3)c(O)ccc2c1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 0110ca95d93b25062b54219144cb6910cf9fab71b1e021a531e6998f528a92e9 | direct | train | 79548381f0ba70f108049f4a11ecbf5d39fdb0cc4ccc232f9ac52a28341c5a11 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_A129D297531B55F6E190 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_A129D297531B55F6E190 | FVGANPIKNNCIKX-UHFFFAOYSA-N | MPVDXIMFBOLMNW-ISLYRVAYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(/N=N/c3ccccc3)c(O)ccc2c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.154762 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | MPVDXIMFBOLMNW-ISLYRVAYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccc(N=Nc2cccc3ccccc23)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)c(O)c4)cc3O)c(O)c12</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | bb9082f1c788a29fda3a93f6ae55aa70b8add84b215251c7d2591c2b322a4dbb | direct | train | afb16184b92e7c8d4608e825cf5a37253440a8b7d7f4e882832a42c7f5a49d4b | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_FEF9D4FEA8D7CBF2115F | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_FEF9D4FEA8D7CBF2115F | FVGANPIKNNCIKX-UHFFFAOYSA-N | LPDRYPCBCLBTNR-ATXIYDNESA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)c(O)c4)cc3O)c(O)c12 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.144444 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | LPDRYPCBCLBTNR-ATXIYDNESA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccc2cc(N=Nc3ccc(-c4ccc(N=Nc5ccc6ccccc6c5)cc4)cc3)ccc2c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 13e08d9b5e0d10728d71c5a0464c883f715990dc63515705e4481a37f9322432 | direct | train | d97fac5dcb9161bf6649c9dcd0f64f72fdb1d821830a3ad2e303d34dd8baf658 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_E194F8BF758B3AE533B7 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_E194F8BF758B3AE533B7 | FVGANPIKNNCIKX-UHFFFAOYSA-N | LVWZTYCIRDMTEY-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.142857 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | LVWZTYCIRDMTEY-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | O=c1cc[nH]n1-c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)c12</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | e7be2cd09f53da2d516543c294f80a82ec25591f36c9e12293f900f435194e9d | direct | train | 1085ab17f1e1c364cab2859116243211eda164f7fa911e3ecb80aab4f3a73068 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_C284CF9F12F9C14D1F41 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_C284CF9F12F9C14D1F41 | FVGANPIKNNCIKX-UHFFFAOYSA-N | IZPWYVQTUVBMCO-ATXIYDNESA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)c12 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.137931 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | IZPWYVQTUVBMCO-ATXIYDNESA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccc2cc(N=Nc3ccc(-c4ccc(N=Nc5ccc6ccccc6c5)cc4)cc3)ccc2c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Cc1ccc(S(=O)(=O)OCC(N)CN=O)cc1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 84c2907cc7620bbd9ca61374e60215f95f6a6d83d58a0edee3b7e8887630708a | direct | train | 35aba03a72549dbbe80a3a818ecd40a0d4a369a7d0c23957d958ce38e0cd9ced | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_CD8F8653647BBB2683C9 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_CD8F8653647BBB2683C9 | FVGANPIKNNCIKX-UHFFFAOYSA-N | TVPUTMQDDIFOKD-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | Cc1ccc(S(=O)(=O)OCC(N)CN=O)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.1375 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | TVPUTMQDDIFOKD-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | e2d4a11feb2ae5cebb9a059a63b1d1209596d76fc36958308824aa4df292729a | direct | train | f61d3f3d14d7701687531978de8b8ff0b9027f81fe80de0830834337a8624672 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_F76785BC58FF36213880 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_F76785BC58FF36213880 | FVGANPIKNNCIKX-UHFFFAOYSA-N | KIZIRROTJQVUGJ-HVMBLDELSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.136842 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | KIZIRROTJQVUGJ-HVMBLDELSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccc2cc(N=Nc3ccc(-c4ccc(N=Nc5ccc6ccccc6c5)cc4)cc3)ccc2c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 0ba704b94c0218a85e0e56af4606f9f335481cfe3cf9f78ec8e70b1e4e1ae6f7 | direct | train | 5702d1212e6a67f01c8b9cfc8d37cbadbc02a2d60eef81c35253e93cb4731879 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_447B45188CF5E3795BD4 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_447B45188CF5E3795BD4 | FVGANPIKNNCIKX-UHFFFAOYSA-N | CJCSPKMFHVPWAR-JTQLQIEISA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.12987 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | CJCSPKMFHVPWAR-JTQLQIEISA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 2e124f84068d9a1291d85a4973bfef088b6bdddcf435e7192e9d01de6b7c2aa9 | direct | train | 30ded8237e1dc992e1de257405d94ff9c33b480785a466690a7c664def6b05bb | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_AA47E51144299E912E65 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_AA47E51144299E912E65 | FVGANPIKNNCIKX-UHFFFAOYSA-N | XBMIVRRWGCYBTQ-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.129412 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | XBMIVRRWGCYBTQ-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccc(Cc2ccccc2)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCC1(c2ccccc2)C(=O)N=C(O)NC1=O</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 6302206ecc84d93487cb50d1de86c4ef53095ae38cce46e1fd33e1b72605bc27 | direct | train | 275c3f35dec10762fe351a3eb289f064ef952dfab8e2fdce0350cbfa7cb2170d | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_5365B39F00A8699A925D | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_5365B39F00A8699A925D | FVGANPIKNNCIKX-UHFFFAOYSA-N | DDBREPKUVSBGFI-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CCC1(c2ccccc2)C(=O)N=C(O)NC1=O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.125 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | DDBREPKUVSBGFI-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | O=C1N=CNC(=O)C1c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 6aaa4bc71907aab56dcb773c4e53a140d8be818fbfaa3f73d76fe285c175a609 | direct | train | 0c3030de8b7c141a7fd46e3d63882472f79beb0ec4e33069f2c0e1c1a20e651c | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_F55481279B4CB6374262 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_F55481279B4CB6374262 | FVGANPIKNNCIKX-UHFFFAOYSA-N | ATFARZXNCCWOKJ-MGDYUOCISA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | Nc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.112245 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | ATFARZXNCCWOKJ-MGDYUOCISA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccc(N=Nc2ccc(-c3ccc(N=Nc4ccc5ccc(N=Nc6ccccc6)cc5c4)cc3)cc2)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 3553b5c2f8d5903d328cd6fd95e68b89b396c461ee224907510b633085455bd8 | direct | train | ea47c9e6b654fd16578678a093227aed2f39cb05e74f1ee4267bcba909514c60 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_D2BA50BA07FB85327694 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_D2BA50BA07FB85327694 | FVGANPIKNNCIKX-UHFFFAOYSA-N | WDKXLLJDNUBYCY-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.108434 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | WDKXLLJDNUBYCY-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | a6e092007f6fe7accb9880338a4f2615726ef326f60229e7ee410e71f40f34f2 | direct | train | 7544f9040b57657c62643676cc0d94b6379e7b9739a2975cbee7a23e5c152267 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_87F763720AC23D4273B6 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_87F763720AC23D4273B6 | FVGANPIKNNCIKX-UHFFFAOYSA-N | IWWWBRIIGAXLCJ-BGABXYSRSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.104762 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | IWWWBRIIGAXLCJ-BGABXYSRSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | N=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>COc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 8703ad9f2c70713d8b5801914791c70925b81d55e1380135a4e8ac36f9f72d82 | direct | train | a2b224241eb03722efae01ad8c4feef3c99bca7219e362035e811282dcb72d3d | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_FCC70B9AE4763BA4D3AE | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_FCC70B9AE4763BA4D3AE | FVGANPIKNNCIKX-UHFFFAOYSA-N | UPZFHUODAYGHDZ-RMKNXTFCSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | COc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.101266 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | UPZFHUODAYGHDZ-RMKNXTFCSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 671fd31244163dbe96c6bc0a28c6c3ebfe0e44322cf17bfc222c7348107c3838 | direct | train | 5a0cac3d0d96c60f327e48681484c7da291942c01b931b1c414cee640239848d | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_F004E23F52646A720891 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_F004E23F52646A720891 | FVGANPIKNNCIKX-UHFFFAOYSA-N | IEKOTSCYBBDIJC-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.153846 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | IEKOTSCYBBDIJC-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | eb6a05f3495605f470f158c430987f837123cfedfe9f67cf377cef4fd150f979 | direct | train | 30e801183ad6713327a7d697c8f595a557a17ac2689faeaf83c9088ff5f235c3 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_5B25000ED439835AAD10 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_5B25000ED439835AAD10 | FVGANPIKNNCIKX-UHFFFAOYSA-N | NOSIYYJFMPDDSA-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.149425 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | NOSIYYJFMPDDSA-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccc2c(c1)Nc1ccccc1S2 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CC(=O)NS(=O)(=O)c1ccc(N)cc1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 140dcd4201017677a36b8d4eb06251c61677e5f4e470663ded1022d0c0df0923 | direct | train | 3718991b1213b678a0e0e96bf8b9aaec80b152df1a9017ff1c72346cceb0e3b5 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_BD939D1C064D9B30E810 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_BD939D1C064D9B30E810 | FVGANPIKNNCIKX-UHFFFAOYSA-N | SKIVFJLNDNKQPD-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CC(=O)NS(=O)(=O)c1ccc(N)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.136986 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | SKIVFJLNDNKQPD-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>COc1cc(=O)n(C)c2c(OCC(O)C(C)(C)O)cccc12</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 2582f8b68380d203b1f8e33a4c24a330e32a78cfec171d683e76ff413c814770 | direct | train | c6d87a8beb335afa3cb7d7631e4dc8ef20abf9b735aafec7f5d3d915108456ec | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_A619A755C3EE1600F7C5 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_A619A755C3EE1600F7C5 | FVGANPIKNNCIKX-UHFFFAOYSA-N | IUPYLWAXGAJZQC-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | COc1cc(=O)n(C)c2c(OCC(O)C(C)(C)O)cccc12 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.134831 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | IUPYLWAXGAJZQC-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | O=c1ccc2ccccc2[nH]1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 9600f0ca9d24c7f9f7501b4e1d645b87a76aeb32fba7dc46dd3812e8cabcee36 | direct | train | eda96c165b4cf4b121dcd70413fc93e1de5151e8c609e21ae5f09b569c5c3010 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_35B9450AA24C660F1B19 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_35B9450AA24C660F1B19 | FVGANPIKNNCIKX-UHFFFAOYSA-N | OHMJKMNGYYWCHB-HVMBLDELSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.131868 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | OHMJKMNGYYWCHB-HVMBLDELSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccc2cc(N=Nc3ccc(-c4ccc(N=Nc5ccc6ccccc6c5)cc4)cc3)ccc2c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>N=C(N)NCc1cccc(I)c1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 60e732dc5e7c92addc0406e5264f0a1380ab751f8bbefc48833e1d08e3b4715b | direct | train | c1bfcfdcad4aab809f356adaf01f84ffa3d74a1b56cd9a54f8b7c2c1c10be933 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_D8FB0A4CEB0D24A23D59 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_D8FB0A4CEB0D24A23D59 | FVGANPIKNNCIKX-UHFFFAOYSA-N | PDWUPXJEEYOOTR-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | N=C(N)NCc1cccc(I)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.131579 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | PDWUPXJEEYOOTR-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CNC(C)(C)Cc1ccccc1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 0fc4a11032e0be697042ed12ad4596e364eca143708563d972ff12b36948bb6d | direct | train | bdf9a3a427622bc8d2b78b263d182f383a5c8949c87b74afcbeee7dfbe129735 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_DBF7FB16F9133DFBDA24 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_DBF7FB16F9133DFBDA24 | FVGANPIKNNCIKX-UHFFFAOYSA-N | RXQCGGRTAILOIN-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CNC(C)(C)Cc1ccccc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.128571 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | RXQCGGRTAILOIN-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 13766009dbcbb3e0e66697bb19156cb7d1b4363205103f6ca9b7b99b4691bef9 | direct | train | f6bed85d506ea19e12622575b5cb40e7f9c58fc9a55be35c210324d5ca0cfd3a | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_3444D237017B3C5D474D | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_3444D237017B3C5D474D | FVGANPIKNNCIKX-UHFFFAOYSA-N | BVPWJMCABCPUQY-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.125 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | BVPWJMCABCPUQY-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>COc1ccc(C[C@@](C)(N)C(=O)O)cc1OC</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 22ea0779a31a31ad690355412731069b72e62b5a29bd4278bbf95f61c09025b3 | direct | train | af4b7c33cad73e1503eea97675d5166bf462f23e1475cb6804eb62ef4d13cb26 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_4663394DDB04B0018691 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_4663394DDB04B0018691 | FVGANPIKNNCIKX-UHFFFAOYSA-N | QCCQWLWXLUTSAK-GFCCVEGCSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | COc1ccc(C[C@@](C)(N)C(=O)O)cc1OC | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.125 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | QCCQWLWXLUTSAK-GFCCVEGCSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CN(C)CCOC(C)(c1ccccc1)c1ccccn1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 812c9963962bfee931806b46eb069a22940cf782b8b5d4051292f930004b1013 | direct | train | c50998f5a4645160dd904e656533b11bde78b6b35196b8bdea17862a2d3900c1 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_204F07F66C670AE96F28 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_204F07F66C670AE96F28 | FVGANPIKNNCIKX-UHFFFAOYSA-N | HCFDWZZGGLSKEP-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CN(C)CCOC(C)(c1ccccc1)c1ccccn1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.121951 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | HCFDWZZGGLSKEP-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccc(Cc2ccccn2)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 524e7ccfab04c22c2575e02c340432fabf1f240d8179e4411d9b778b343c1f36 | direct | train | 9b2747394edab4a1bb515a8b1c8a1321ede38275989ab4b8ff2ab0733621cb27 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_E70D7F29665DE502FD38 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_E70D7F29665DE502FD38 | FVGANPIKNNCIKX-UHFFFAOYSA-N | IFFPICMESYHZPQ-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.116883 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | IFFPICMESYHZPQ-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccc(CCNCCC(c2ccccc2)c2ccccc2)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 0fa5a864fd6afe76db51d844b807bd83888800b76a622c2acd214e49c67ce187 | direct | train | c34c3ddcf7786a2bfc8c88574d8c4146318131a6d41beaaf63a1e78315fa3fb8 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_DAA7A20D7659A390EE41 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_DAA7A20D7659A390EE41 | FVGANPIKNNCIKX-UHFFFAOYSA-N | MAFMQEKGGFWBAB-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.116279 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | MAFMQEKGGFWBAB-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | bffc2469fe18b038dc6c90197c02b7d5b89fac8c596e88385385d3df98f7cde8 | direct | train | a652cba02618b7fbba6e7b6862645c869c44fda7c83b5dd205439f57d82948d1 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_C63624BBC10A4D4B3E08 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_C63624BBC10A4D4B3E08 | FVGANPIKNNCIKX-UHFFFAOYSA-N | FPCCSQOGAWCVBH-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.114583 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | FPCCSQOGAWCVBH-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | O=C(c1ccccc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>O=C(O)CNC(=O)C(CS)Cc1ccccc1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 7191a5e0a51afebcb06be1eb26de39fca834377a1dc9cbed9c438e625e110e17 | direct | train | b0a6ec5bf1e07df11c7dbddfce38b9337620430696220d384222f176ff159db3 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_65042841E3434AD2F270 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_65042841E3434AD2F270 | FVGANPIKNNCIKX-UHFFFAOYSA-N | LJJKNPQAGWVLDQ-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | O=C(O)CNC(=O)C(CS)Cc1ccccc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.1125 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | LJJKNPQAGWVLDQ-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(O)cccc1C(=O)CC(N)C(=O)O</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 963b12574f1a83edc26e0486789f9e844bfe7fdf4284b406dc9702bb547cf4c0 | direct | train | c841ebfff45c7cf96d666ff5bbc819a42a4ff93b34106e8709cf9885f26facab | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_25F881E2B8F95A94F7B7 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_25F881E2B8F95A94F7B7 | FVGANPIKNNCIKX-UHFFFAOYSA-N | VCKPUUFAIGNJHC-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | Nc1c(O)cccc1C(=O)CC(N)C(=O)O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.1125 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | VCKPUUFAIGNJHC-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CS(=N)(=O)CC[C@H](N)C(=O)O</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 9c14b8b993e9192892625e65cea21875a2614ff6298a815c601dc1dadc9b28dd | direct | train | c2e09a41c5cf33ca6b3716c986173633b0324ebe248eff6718f37a878028db7b | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_5E461D524D495DF26FC7 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_5E461D524D495DF26FC7 | FVGANPIKNNCIKX-UHFFFAOYSA-N | SXTAYKAGBXMACB-DPVSGNNYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CS(=N)(=O)CC[C@H](N)C(=O)O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.109589 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | SXTAYKAGBXMACB-DPVSGNNYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | ae9193a823f6451b90d131e6e40a54e60bb4275b3cca34fbe294a25ba335aa8c | direct | train | 22a620c5390fb39fa7ee4548a9029a784d9106257e3804531ca90bdd07f3e38a | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_82BEF40F26BFE98C78F2 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_82BEF40F26BFE98C78F2 | FVGANPIKNNCIKX-UHFFFAOYSA-N | SOYKEARSMXGVTM-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.107143 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | SOYKEARSMXGVTM-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccc(Cc2ccccn2)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 1377365d122a4252f496f50e1798b6a554f3cce694d97057255c96d41208b671 | direct | train | 4dd2cdd44ef183c4bd6b4ea9bb28c722189ee96aa694beeb6fbcc35f44c8d794 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_074B83A904C0AC50231E | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_074B83A904C0AC50231E | FVGANPIKNNCIKX-UHFFFAOYSA-N | IYGYMKDQCDOMRE-ZWKOTPCHSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.106383 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | IYGYMKDQCDOMRE-ZWKOTPCHSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccc3c(c21)OCO3 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CC(C)=CCC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 15b1071ae07b650d67686e813d40f28d20ac7ea38bf1b72807e0e17394b96867 | direct | train | 06546bb2042db22df0611ba179b6aeff91221ff3ba7d776671a5a60cdb617ec3 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_81731BBF0D71CE0F0EB2 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_81731BBF0D71CE0F0EB2 | FVGANPIKNNCIKX-UHFFFAOYSA-N | PTWSIIUEOFZCHW-NTCAYCPXSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CC(C)=CCC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.105882 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | PTWSIIUEOFZCHW-NTCAYCPXSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | O=C1C=CC(=O)c2ccccc21 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | b3acd212106592c7762afdf1a221f469c882e82b1ef89c5794b45bcb6db1e1a5 | direct | train | 25dca6ddbc386c2da3bce2b8468eed3270dba4b84cf743a9fb4043b96495cc11 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_79043D855B7FDDB42507 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_79043D855B7FDDB42507 | FVGANPIKNNCIKX-UHFFFAOYSA-N | GRTOGORTSDXSFK-XJTZBENFSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.105769 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | GRTOGORTSDXSFK-XJTZBENFSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | cc34cbcb6304b1f57cfa7bdf53c561b4d52d37e0c39c33c4894b4a4f1c72c8ff | direct | train | e241e156829dc6f2c8f2e4484b28ecec060e19d6d3b93738327d8b3f76dcfca7 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_5B678D306859AD3C106B | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_5B678D306859AD3C106B | FVGANPIKNNCIKX-UHFFFAOYSA-N | UNBRKDKAWYKMIV-QWQRMKEZSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[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 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.105769 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | UNBRKDKAWYKMIV-QWQRMKEZSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | C1=C2c3cccc4[nH]cc(c34)CC2NCC1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CN(C)Cc1c[nH]c2ccccc12</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 1e373a1b0213afe7ea8816426c9aefaba684f929dd8675bba283f33a742669ed | direct | train | 660256b075742ebde0b11d8bd168dd7a424d319797fc9a9b80aa5ebfef61fed9 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_79FA5C189FC3A3DE9E97 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_79FA5C189FC3A3DE9E97 | FVGANPIKNNCIKX-UHFFFAOYSA-N | OCDGBSUVYYVKQZ-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CN(C)Cc1c[nH]c2ccccc12 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.105263 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | OCDGBSUVYYVKQZ-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1ccc2[nH]ccc2c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CN/C(=C/[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | ad64dfcd68b5a03a12b780c680ecd7a0c01b84dcd00af16a5b63510a23a90bcd | direct | train | 26851e2c596989b2036173231c4784c464de784125ae7e14c06c1d820854bd55 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_CA4E639CB52E0B3D1DDD | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_CA4E639CB52E0B3D1DDD | FVGANPIKNNCIKX-UHFFFAOYSA-N | SGXXNSQHWDMGGP-WDZFZDKYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CN/C(=C/[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.103093 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | SGXXNSQHWDMGGP-WDZFZDKYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | c1cscn1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CC(=O)c1cc2ccccc2oc1=O</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 5bc3efdfa62bf6ff1347c9a0000d2af63f69d63cb2b2b2d6437aadd89b5dcfae | direct | train | 6c20b958afb6d23da1413eaa930e05a936717a7b62cb23d6e390c1429bad2385 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_86CDCBE3967B658B3E08 | TDC_CARCINOGENS_0469A518178FDF4C986E | TDC_CARCINOGENS_86CDCBE3967B658B3E08 | FVGANPIKNNCIKX-UHFFFAOYSA-N | CSPIFKKOBWYOEX-UHFFFAOYSA-N | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CC(=O)c1cc2ccccc2oc1=O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.102564 | null | null | null | direct_context | null | FVGANPIKNNCIKX-UHFFFAOYSA-N | CSPIFKKOBWYOEX-UHFFFAOYSA-N | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | O=c1ccc2ccccc2o1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 46da7f9fb15c0c00f0c9ee0765b7e08743bf687e97cd63f3fcba6584f895efec | direct | train | be93f9321d379b4ec22e07f4dbbe7d0094aa8729f39aa03b45cc62783231e116 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_F55481279B4CB6374262 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_F55481279B4CB6374262 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | ATFARZXNCCWOKJ-MGDYUOCISA-N | Nc1c(F)c(N)c(F)c(F)c1F | Nc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.068966 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | ATFARZXNCCWOKJ-MGDYUOCISA-N | c1ccccc1 | c1ccc(N=Nc2ccc(-c3ccc(N=Nc4ccc5ccc(N=Nc6ccccc6)cc5c4)cc3)cc2)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)c12</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | eb5d3b67ee91de5eb1538f6551bc6f911b6c76a80b818ef9b67ce8da8261ba61 | direct | train | b629ee8fac786bb4b90549831e516a606d15dc64d5eeb9f6db7230ab125a53bf | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_C284CF9F12F9C14D1F41 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_C284CF9F12F9C14D1F41 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | IZPWYVQTUVBMCO-ATXIYDNESA-N | Nc1c(F)c(N)c(F)c(F)c1F | Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)c12 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.061224 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | IZPWYVQTUVBMCO-ATXIYDNESA-N | c1ccccc1 | c1ccc2cc(N=Nc3ccc(-c4ccc(N=Nc5ccc6ccccc6c5)cc4)cc3)ccc2c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>NCCNc1cccc2ccccc12</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | cae525132c15efea8fd5486b1210f9ea911b0dfc662a6e8bbac7bb9c3fc61716 | direct | train | 91a49133f02f148a3e2506c813b7a2dc898f63036cd08f9971d878e1064b1d48 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_62478A9C3B3A2F9A2B05 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_62478A9C3B3A2F9A2B05 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | NULAJYZBOLVQPQ-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | NCCNc1cccc2ccccc12 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.058824 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | NULAJYZBOLVQPQ-UHFFFAOYSA-N | c1ccccc1 | c1ccc2ccccc2c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)c(O)c4)cc3O)c(O)c12</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 4e96d4d53084f240cd4ed28408623bb6977b8fd322047d373b767a26c3afcc00 | direct | train | 0b8239e20297996f934d114744cc3777da65cc69a538ca0b80f98e2f403a41ac | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_FEF9D4FEA8D7CBF2115F | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_FEF9D4FEA8D7CBF2115F | FXGQUGCFZKMIJW-UHFFFAOYSA-N | LPDRYPCBCLBTNR-ATXIYDNESA-N | Nc1c(F)c(N)c(F)c(F)c1F | Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)c(O)c4)cc3O)c(O)c12 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.056604 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | LPDRYPCBCLBTNR-ATXIYDNESA-N | c1ccccc1 | c1ccc2cc(N=Nc3ccc(-c4ccc(N=Nc5ccc6ccccc6c5)cc4)cc3)ccc2c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1nc2c(ncn2[C@H]2CC(O)[C@@H](CO)O2)c(=S)[nH]1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | d234afbb4322a1990dc67d7de58916f8a84116c6eccdec30ca5878dc7feb5c5a | direct | train | 3895521fbbd7d8015cd414b780890bfd6180149f5671d2430961fb8139ca16da | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_4412A797070B995CBAC1 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_4412A797070B995CBAC1 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | SCVJRXQHFJXZFZ-YSLANXFLSA-N | Nc1c(F)c(N)c(F)c(F)c1F | Nc1nc2c(ncn2[C@H]2CC(O)[C@@H](CO)O2)c(=S)[nH]1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.055556 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | SCVJRXQHFJXZFZ-YSLANXFLSA-N | c1ccccc1 | S=c1[nH]cnc2c1ncn2C1CCCO1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 34af67237895b9a3bb663f68b740794e15c98c57357ca05a3d0ac73627786381 | direct | train | 3453f96c69ec797f791c8bd8c3e39027f8d877d1f3c787313a234303af83b7bf | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_447B45188CF5E3795BD4 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_447B45188CF5E3795BD4 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | CJCSPKMFHVPWAR-JTQLQIEISA-N | Nc1c(F)c(N)c(F)c(F)c1F | C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.052632 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | CJCSPKMFHVPWAR-JTQLQIEISA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCNN</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 337129ca0649ad05a98b77f205d6b3b32d16670bc8627c19abeed1acd16424ea | direct | train | 9680a0130669dede49d039b365156d601133a5ff06f0e251a5c04916e6cc3bc3 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_7B7D4CEE89126BD3B409 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_7B7D4CEE89126BD3B409 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | WHRIKZCFRVTHJH-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | CCNN | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.052632 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | WHRIKZCFRVTHJH-UHFFFAOYSA-N | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 707ee539f608d26c60bdd5508dad13b40569c0575e976e375dfd576b7e2d2d08 | direct | train | 8586616c4815ac45f55d1826bef26131b82ffb8e88af2c08e363c9492106f2d1 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_F76785BC58FF36213880 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_F76785BC58FF36213880 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | KIZIRROTJQVUGJ-HVMBLDELSA-N | Nc1c(F)c(N)c(F)c(F)c1F | COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.051724 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | KIZIRROTJQVUGJ-HVMBLDELSA-N | c1ccccc1 | c1ccc2cc(N=Nc3ccc(-c4ccc(N=Nc5ccc6ccccc6c5)cc4)cc3)ccc2c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CC(O)CN(C)c1ccc(NN)nn1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | fa2c86bcd9b2339113804947c17e16cf1b8e04f858ce079dadc7906018046e4e | direct | train | 7fee8539fc9c5cf797965595228b143f5d4b757ea0d42038bca324a86977ed4b | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_A084333AA7D643242B4D | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_A084333AA7D643242B4D | FXGQUGCFZKMIJW-UHFFFAOYSA-N | KYIAWOXNPBANEW-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | CC(O)CN(C)c1ccc(NN)nn1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.04878 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | KYIAWOXNPBANEW-UHFFFAOYSA-N | c1ccccc1 | c1ccnnc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Cc1ccc(S(=O)(=O)OCC(N)CN=O)cc1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 28649e8be565b39f1f48a24d1be447895d65bb0b1cfbbc8576c95ad25b5ca79b | direct | train | 59e94f9987464e91f7a0fdd46cc4e70e0e30b081871dddd5c9bb2f8f1be4c1a3 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_CD8F8653647BBB2683C9 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_CD8F8653647BBB2683C9 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | TVPUTMQDDIFOKD-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | Cc1ccc(S(=O)(=O)OCC(N)CN=O)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.047619 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | TVPUTMQDDIFOKD-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCCNN</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 3c4591a3c522dad25a13daf356e9d4e6614aeebcda42f06925ceff233416a6f3 | direct | train | 68c0797f7b24307248b6f29e4f29c0161358c1a542d89021e8144df57a163c74 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_3A956DE0C91F98CE827E | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_3A956DE0C91F98CE827E | FXGQUGCFZKMIJW-UHFFFAOYSA-N | UKPBXIFLSVLDPA-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | CCCNN | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.045455 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | UKPBXIFLSVLDPA-UHFFFAOYSA-N | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>C=CCNN</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 7d4e7cb2d9933d4c37c4e3ab0366db5334cac718d9f8b01861da4553adec4ff8 | direct | train | ff221cb65bce85f9c01934e4ad04b735e3e0a4aeb15d1540b1e1bd59c51c6e07 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_3DABD29F81DCC14316EE | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_3DABD29F81DCC14316EE | FXGQUGCFZKMIJW-UHFFFAOYSA-N | ZTILHLWDFSMCLZ-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | C=CCNN | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.043478 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | ZTILHLWDFSMCLZ-UHFFFAOYSA-N | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCCCNN</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 52a33a8aa0318a774da685034441b7fdb1d37f35d69535a03a8994504c793033 | direct | train | dbb171797589c61b121584395d52955cf7ae407244a13a8e30257aa1a4017efb | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_FED752653EC24429AA6E | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_FED752653EC24429AA6E | FXGQUGCFZKMIJW-UHFFFAOYSA-N | XKLVLDXNZDIDKQ-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | CCCCNN | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.041667 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | XKLVLDXNZDIDKQ-UHFFFAOYSA-N | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCCCCNN</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 91e2d24c1d1177a19589d24850b57cf6ae303e183954eb455c1f6563519e5f92 | direct | train | 78c336ec6e40c1403fdb27330eb2f2f2cc0d4ce20cf8f709560677ad60076813 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_5FA9AC02931408C879DF | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_5FA9AC02931408C879DF | FXGQUGCFZKMIJW-UHFFFAOYSA-N | YVZACCLFRNQBNO-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | CCCCCNN | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.04 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | YVZACCLFRNQBNO-UHFFFAOYSA-N | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Cc1cc(C)cc(S(=O)(=O)O)c1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 3ec2c5bab577ebcadc2a15e89122b5a18420b8abc1f07faf7b456ec996da4e2f | direct | train | eb4e3788faec588ac8bca843124d3bfaf1cd119c383c78f0285d9ca0fa33f156 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_D878C263EEC82E3385C3 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_D878C263EEC82E3385C3 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | QFVYAQIVJUCNSJ-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | Cc1cc(C)cc(S(=O)(=O)O)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.035714 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | QFVYAQIVJUCNSJ-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>ClCc1ccccn1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 098347eba2a0c0b2135336f5c6ccf6d81dd11744d6be47d6ad19f3b60b1e96d6 | direct | train | 0508198ebae66470f8faeb60bb4262b0ca4d4f88e90d21b05ba612aa20c86881 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_41FD3E88A22C03B2999A | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_41FD3E88A22C03B2999A | FXGQUGCFZKMIJW-UHFFFAOYSA-N | NJWIMFZLESWFIM-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | ClCc1ccccn1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.034483 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | NJWIMFZLESWFIM-UHFFFAOYSA-N | c1ccccc1 | c1ccncc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCCCCCCCCCCCNC(=N)N</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | ba4f0970113cb411b328415f6240be7710c11938e9d7297dd756190326df76f3 | direct | train | 1922329930522e5702a4b154d139add894ade74c02fc7f0401bfac763347f0e2 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_448DF93E228D7487EF47 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_448DF93E228D7487EF47 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | HILAYQUKKYWPJW-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | CCCCCCCCCCCCNC(=N)N | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.032258 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | HILAYQUKKYWPJW-UHFFFAOYSA-N | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CN(C)CCN(CCN=O)C(N)=O</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 48459bdec4be91107304164fc73705b01c7f6a0ba7261d3d4197312b69f2eba4 | direct | train | b95a712a1dba074f53553aa52562f4371fbc7ebf53bcbb576293e30299934514 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_8B96820D40CE996EEC5A | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_8B96820D40CE996EEC5A | FXGQUGCFZKMIJW-UHFFFAOYSA-N | NASDAWRCYLOVSY-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | CN(C)CCN(CCN=O)C(N)=O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.028571 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | NASDAWRCYLOVSY-UHFFFAOYSA-N | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CN(C)c1ccc(/N=N/S(=O)(=O)O)cc1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 896ff38dcb78e30b5c4274833503a95b704a4492615a883f632d96f45531ebc2 | direct | train | bb3f22859ac6233721e3e39c03222c5874b4b5fc753902aa76f1c8cd2d7bcc0e | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_8B76BD90DD3C80F7E469 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_8B76BD90DD3C80F7E469 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | FLTYACUMGDVPLP-MDZDMXLPSA-N | Nc1c(F)c(N)c(F)c(F)c1F | CN(C)c1ccc(/N=N/S(=O)(=O)O)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.027778 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | FLTYACUMGDVPLP-MDZDMXLPSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>COc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 70ad16d51fb766f0a47bc2117189edf43a59b1fe01066de028ae54331c99649d | direct | train | 3e323866a9fc47dc922e72498af56be5f5ea3a458075c48b65465f363f377b95 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_FCC70B9AE4763BA4D3AE | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_FCC70B9AE4763BA4D3AE | FXGQUGCFZKMIJW-UHFFFAOYSA-N | UPZFHUODAYGHDZ-RMKNXTFCSA-N | Nc1c(F)c(N)c(F)c(F)c1F | COc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.025641 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | UPZFHUODAYGHDZ-RMKNXTFCSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(O)cc2S(=O)(=O)O)cc1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 1c12a599d7797e4c3dc1a93f9945a860959effdeb4cf55a5a9735754fc49ede1 | direct | train | 6dafb887160a7e9ce5d2153a2371b035e70ae4ed7b716d888d6b4d3709014cc8 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_B8BC91B69AEFF3DD3B89 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_B8BC91B69AEFF3DD3B89 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | VVJKKKDJADMKNM-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(O)cc2S(=O)(=O)O)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.025641 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | VVJKKKDJADMKNM-UHFFFAOYSA-N | c1ccccc1 | C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCC1(c2ccccc2)C(=O)N=C(O)NC1=O</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 732bba67ac932fb49e875d7f198cebd812198bfdd1d6aeb9e6af0701a2aa2dbe | direct | train | bfd23698266c7dea1e298d05e3ca736669907648f733385efdc418713f1ddc89 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_5365B39F00A8699A925D | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_5365B39F00A8699A925D | FXGQUGCFZKMIJW-UHFFFAOYSA-N | DDBREPKUVSBGFI-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | CCC1(c2ccccc2)C(=O)N=C(O)NC1=O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.02381 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | DDBREPKUVSBGFI-UHFFFAOYSA-N | c1ccccc1 | O=C1N=CNC(=O)C1c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 18febd67d5e4bd79df7b0643801f5d4816879340b221ef7ab52734fb226f1079 | direct | train | 7ab01faca431bc66a224d5b79ceeb252153b87d0a47e113f0d3b4db386df8578 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_D2BA50BA07FB85327694 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_D2BA50BA07FB85327694 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | WDKXLLJDNUBYCY-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.022727 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | WDKXLLJDNUBYCY-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>O=S(=O)(O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 5ccc5c132272deda7728abbd485b53925383b27959274de0b92e4baf64f1c3ac | direct | train | eac538d32b1e76a94abd3b919315d0587e8a64c509ebd166581a95ddf0317c25 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_611AA8C809E5759B7555 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_611AA8C809E5759B7555 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | KEYWXKLGZZGHMT-ISLYRVAYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | O=S(=O)(O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.022222 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | KEYWXKLGZZGHMT-ISLYRVAYSA-N | c1ccccc1 | c1ccc(N=Nc2cccc3ccccc23)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Cc1c(N)c(=O)n(-c2ccccc2)n1C</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | dd01643338e7cfce9f308e0ab0d7fe11cecf290038979bd205596acc7a593bbb | direct | train | 90f0a550e5349e38d1d603ed18a2bb664c772ef2ddb1909d7851b231be1abadb | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_C88DC245D9BED048FF16 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_C88DC245D9BED048FF16 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | RLFWWDJHLFCNIJ-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | Cc1c(N)c(=O)n(-c2ccccc2)n1C | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.117647 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | RLFWWDJHLFCNIJ-UHFFFAOYSA-N | c1ccccc1 | O=c1cc[nH]n1-c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1ccccc1S(N)(=O)=O</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 07bcf23cb55aa0adc0bf8097c4a852bd099a945ef6440ad62ab7f04ce3094d38 | direct | train | 8cb5507721284cfaa48dd773e0bc9f3c9681a833f36389187c1c7dff2fe044d0 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_07B4F053957F4D9E9924 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_07B4F053957F4D9E9924 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | YAZSBRQTAHVVGE-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | Nc1ccccc1S(N)(=O)=O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.111111 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | YAZSBRQTAHVVGE-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(O)cccc1C(=O)CC(N)C(=O)O</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | ed41e04a555a473123870d087381108729c4dc4fbdd817e01d676fccac4dd371 | direct | train | 81f7f189fc614884f999cc7cafb5dd39c8e01b1803a28dcfc6e1de9d54c863b3 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_25F881E2B8F95A94F7B7 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_25F881E2B8F95A94F7B7 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | VCKPUUFAIGNJHC-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | Nc1c(O)cccc1C(=O)CC(N)C(=O)O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.105263 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | VCKPUUFAIGNJHC-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1nc2[nH]nnc2c(=O)[nH]1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 028fcf6d422769fe2d4f6fdeba3092351f56fdb120db608061a976b184defb6b | direct | train | 871d22e1970b9c053be56646d23aafae233d41364e13ec7b30923eefd0aa0b7c | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_6FB2B8C2A4A508875C3C | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_6FB2B8C2A4A508875C3C | FXGQUGCFZKMIJW-UHFFFAOYSA-N | LPXQRXLUHJKZIE-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | Nc1nc2[nH]nnc2c(=O)[nH]1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.090909 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | LPXQRXLUHJKZIE-UHFFFAOYSA-N | c1ccccc1 | O=c1[nH]cnc2[nH]nnc12 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CC(=O)NS(=O)(=O)c1ccc(N)cc1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 746f406528bd8e973cde28d9253c82784d44a4e2874bb4ce038d32b46a35ee8a | direct | train | 739b4bdbc751b4c8f80848a3342f6663673187926fe5d0fe20f38af69a98fb88 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_BD939D1C064D9B30E810 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_BD939D1C064D9B30E810 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | SKIVFJLNDNKQPD-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | CC(=O)NS(=O)(=O)c1ccc(N)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.090909 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | SKIVFJLNDNKQPD-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | ad5aeb225c6e809100d81867b0529eaf28a716c71574e39d97faf6711142398d | direct | train | 73e32f152296faf7f9c689d31ec038cbc2a46bf15726c4a71f8a4c3fafbb2fbe | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_35B9450AA24C660F1B19 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_35B9450AA24C660F1B19 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | OHMJKMNGYYWCHB-HVMBLDELSA-N | Nc1c(F)c(N)c(F)c(F)c1F | COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.076923 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | OHMJKMNGYYWCHB-HVMBLDELSA-N | c1ccccc1 | c1ccc2cc(N=Nc3ccc(-c4ccc(N=Nc5ccc6ccccc6c5)cc4)cc3)ccc2c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CN1Cc2c(N)cccc2C(c2ccccc2)C1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 122c746abdab9e926de83509d3cbb149fca7edb6e882ee88d440e61b1ef32eaa | direct | train | 972e009004ee064f8c28afb364c29fd0fa5b1a36c2db52d8807bb53e0571efac | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_1C40D9EC5D402AC2D6D0 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_1C40D9EC5D402AC2D6D0 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | XXPANQJNYNUNES-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | CN1Cc2c(N)cccc2C(c2ccccc2)C1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.073171 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | XXPANQJNYNUNES-UHFFFAOYSA-N | c1ccccc1 | c1ccc(C2CNCc3ccccc32)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 7aaa9cf7cc0d26d34d2691a93a7e3d4fdac47c05e9aef8bf773a5aa569eaa067 | direct | train | e2755113690b18d8f70af5b34ccf6c480d4b2c01b5d4ead856059474f4194a9a | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_E4AC2A57DFD85D39DB8D | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_E4AC2A57DFD85D39DB8D | FXGQUGCFZKMIJW-UHFFFAOYSA-N | NMUSYJAQQFHJEW-JDJSBBGDSA-N | Nc1c(F)c(N)c(F)c(F)c1F | Nc1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.066667 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | NMUSYJAQQFHJEW-JDJSBBGDSA-N | c1ccccc1 | O=c1ncncn1C1CCCO1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@H]1O</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 409fc60019236f70674e95b362ac347a6bef39474765d929d2908e586bfa6841 | direct | train | 5d39f4bb4b4fc632d625d394f0ed380314ba677d8cb4c0f15a6746a14f77b382 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_FBB42A21758C1A5C5C1E | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_FBB42A21758C1A5C5C1E | FXGQUGCFZKMIJW-UHFFFAOYSA-N | OIRDTQYFTABQOQ-KBNQYOMWSA-N | Nc1c(F)c(N)c(F)c(F)c1F | Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@H]1O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.06383 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | OIRDTQYFTABQOQ-KBNQYOMWSA-N | c1ccccc1 | c1ncc2ncn(C3CCCO3)c2n1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCc1ccccc1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 01582b132d112366b48dfd21d3f019104efa4d1b7ef71a1fccc7b1631c579798 | direct | train | 7a694070887374e08b87cce11a152e7a92d640867b365c42358323de6a6c293d | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_43A60F8C3A206BB18062 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_43A60F8C3A206BB18062 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | KXDROGADUISDGY-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCc1ccccc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.061224 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | KXDROGADUISDGY-UHFFFAOYSA-N | c1ccccc1 | O=C(N=CNCc1ccccc1)c1cnccn1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>N=C(CCSCc1csc(N=C(N)N)n1)NS(N)(=O)=O</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | f1608ae7057efb9835b13cf78f4f52c3ade2fcfc53bb7f7e285a4fbb0ae82085 | direct | train | cfb7e19a0b574d6b9a73b337ef963485e9aed69342a7d94e6f8077c8f79896d0 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_45440DAADF12F060692A | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_45440DAADF12F060692A | FXGQUGCFZKMIJW-UHFFFAOYSA-N | XUFQPHANEAPEMJ-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | N=C(CCSCc1csc(N=C(N)N)n1)NS(N)(=O)=O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.056604 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | XUFQPHANEAPEMJ-UHFFFAOYSA-N | c1ccccc1 | c1cscn1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>N/N=C1\N=NC=C2C=CC=CC21</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | ea2149bb58617818bd2492b1d9c71dddd47fef536614f0a40efe8ac9d228dc07 | direct | train | 217bade4cf47a0f19854f8ca520c6601da1408fc01760759c3bfcb993283fe16 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_DDBE402D83E2488E5C9F | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_DDBE402D83E2488E5C9F | FXGQUGCFZKMIJW-UHFFFAOYSA-N | WPBPIIQLGGMJCS-FLIBITNWSA-N | Nc1c(F)c(N)c(F)c(F)c1F | N/N=C1\N=NC=C2C=CC=CC21 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.055556 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | WPBPIIQLGGMJCS-FLIBITNWSA-N | c1ccccc1 | N=C1N=NC=C2C=CC=CC12 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CC(C)NC[C@@H](O)c1ccc(O)c(O)c1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | ffcdeff4a75b2b92d7cb1e2e5e21402cdff3e0c5e3481e698fa016ee4803b505 | direct | train | 0a71f697741a77aaed2c3348073510eeaf88975f3b23cc0db6619e512e1cb929 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_BA4B276987B480F5762F | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_BA4B276987B480F5762F | FXGQUGCFZKMIJW-UHFFFAOYSA-N | JWZZKOKVBUJMES-LLVKDONJSA-N | Nc1c(F)c(N)c(F)c(F)c1F | CC(C)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 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.054054 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | JWZZKOKVBUJMES-LLVKDONJSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>N=C(N)NCc1cccc(I)c1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 01999a3cfbd835248384caef3a7bed7f09e6c01fe500c0b4298e7bc0eeda152a | direct | train | c3772c144eea0de9a061439cdd8c8c6d6a30c94651ced4d3f73d78a1eb5457fb | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_D8FB0A4CEB0D24A23D59 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_D8FB0A4CEB0D24A23D59 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | PDWUPXJEEYOOTR-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | N=C(N)NCc1cccc(I)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.054054 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | PDWUPXJEEYOOTR-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 7c68db226f254dfd1675ad4dae365978d3494a99c7dec343fb718ac7067d67be | direct | train | 7a806ad265b4d062491729055b4d6743b171ed563c26c4c0597dfec0dda4955b | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_C63624BBC10A4D4B3E08 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_C63624BBC10A4D4B3E08 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | FPCCSQOGAWCVBH-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.052632 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | FPCCSQOGAWCVBH-UHFFFAOYSA-N | c1ccccc1 | O=C(c1ccccc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 2808b015a4e1ee6fe857529ba12fead4a783b9d35ff05a58de16ad9f1c4e6f8b | direct | train | 0640ec38269e10025fdeca76436436268502a574af38d21798e30e6eb1ecbfc6 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_3444D237017B3C5D474D | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_3444D237017B3C5D474D | FXGQUGCFZKMIJW-UHFFFAOYSA-N | BVPWJMCABCPUQY-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.051724 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | BVPWJMCABCPUQY-UHFFFAOYSA-N | c1ccccc1 | O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Cc1nccc2c1[nH]c1cc(O)ccc12</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 576cf75f741eb443551cfb31ce23cc2d5273bbf0c846626ae5801b48a7f4c67c | direct | train | 1edee3b5e07e49a28faa4e29dd5564c41c1b802cc28b56c94f6d8db499140661 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_6ED5EC19CBFA85D46E4C | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_6ED5EC19CBFA85D46E4C | FXGQUGCFZKMIJW-UHFFFAOYSA-N | SATMZMMKDDTOSQ-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | Cc1nccc2c1[nH]c1cc(O)ccc12 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.05 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | SATMZMMKDDTOSQ-UHFFFAOYSA-N | c1ccccc1 | c1ccc2c(c1)[nH]c1cnccc12 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>COc1ccc(C[C@@](C)(N)C(=O)O)cc1OC</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 4255d0f6ed962a32f1850c9719278d72fe177272150fe4c1d511bb2c1b19f2e0 | direct | train | c0332c99f20314d88330ed931991f5edff0e6ab82bbb5cfc9de414c90c87abaf | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_4663394DDB04B0018691 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_4663394DDB04B0018691 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | QCCQWLWXLUTSAK-GFCCVEGCSA-N | Nc1c(F)c(N)c(F)c(F)c1F | COc1ccc(C[C@@](C)(N)C(=O)O)cc1OC | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.04878 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | QCCQWLWXLUTSAK-GFCCVEGCSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@H]12</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 0f0dd75e67e1d00cd3e6b2ab15505ffa6eb76b7d59c4189f4cb10f2060c3acbc | direct | train | 2afab49611d269690415c3245cb4a6a3294d6fbe3e0a0b5be2b3c0be461e2c9c | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_12821E8CC8AC2A9555A3 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_12821E8CC8AC2A9555A3 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | HKGWQUVGHPDEBZ-STQMWFEESA-N | Nc1c(F)c(N)c(F)c(F)c1F | CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@H]12 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.046512 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | HKGWQUVGHPDEBZ-STQMWFEESA-N | c1ccccc1 | c1ccc2c(c1)NC1NCCC21 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CC1=NCCc2c1[nH]c1cc(O)ccc21</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 24b15dbbe6c00dda20ff50d3b10e387395e5679ade473bd8d5fad9d47eeaa83f | direct | train | e2d847ee1b7fc49f64e1e5bcf23823bce662be915b2ddf0e59cba3a1367adcd1 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_BB007F3E2B458A7CFE70 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_BB007F3E2B458A7CFE70 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | RHVPEFQDYMMNSY-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | CC1=NCCc2c1[nH]c1cc(O)ccc21 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.046512 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | RHVPEFQDYMMNSY-UHFFFAOYSA-N | c1ccccc1 | C1=NCCc2c1[nH]c1ccccc21 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>COCCc1ccc(OCC(O)CNC(C)C)cc1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 4f0c09f9246023632ee5493066f108c8a4c6bd92194675697f747babb2ed59e0 | direct | train | 8c6412594cd92d2455e455f81c47b129303efdbe616060b761c474dda20f798a | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_A526C068AE064DAB6674 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_A526C068AE064DAB6674 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | IUBSYMUCCVWXPE-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | COCCc1ccc(OCC(O)CNC(C)C)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.044444 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | IUBSYMUCCVWXPE-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 042e72f263b8fb1659a4ead4683a2261ade3842fe3f24cedeed0fb8b167b253c | direct | train | b0df72544499dca2ae1bce982e476005eeda08617d3969e51cb99d159a8166c7 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_DAA7A20D7659A390EE41 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_DAA7A20D7659A390EE41 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | MAFMQEKGGFWBAB-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.042553 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | MAFMQEKGGFWBAB-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>N=C(N)NCCCCNC(=N)N</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | 7e45b47842f6faa2aed57d73debbff1644c2fc19915489c4e00a71242b3ce970 | direct | train | 0847195684ec5f24dca6bc93d09b0244faea00fe6ecca9f8e9fc5a2135b76aad | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_A02D8CCEFC052C761984 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_A02D8CCEFC052C761984 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | HGMDNMBBCKDWTQ-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | N=C(N)NCCCCNC(=N)N | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.04 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | HGMDNMBBCKDWTQ-UHFFFAOYSA-N | c1ccccc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2</SMILES>
Known binary outcome: not carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1c(F)c(N)c(F)c(F)c1F</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 0 | 1 | null | d35af3265acc738bb44051205e1826e2787a2e5f0a8a426a39e63bce78bc2c32 | direct | train | 63158dba228db4cc20697765997fa33a016d2c1f0027c055e98438c3efdfd574 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_5D67286600FDAED987A4 | TDC_CARCINOGENS_0D2AB08F24BA68B67A97 | TDC_CARCINOGENS_5D67286600FDAED987A4 | FXGQUGCFZKMIJW-UHFFFAOYSA-N | RLJFTICUTYVZDG-UHFFFAOYSA-N | Nc1c(F)c(N)c(F)c(F)c1F | CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 0 | different | null | null | null | null | {
"nontransfer": 0.9527417858133294,
"transfer": 0.04725821418667066
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.047258 | 0.952742 | binary | 0 | true | 0.04 | null | null | null | direct_context | null | FXGQUGCFZKMIJW-UHFFFAOYSA-N | RLJFTICUTYVZDG-UHFFFAOYSA-N | c1ccccc1 | c1ccc2c(c1)CC(N1CCNCC1)c1ccccc1S2 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Cc1ccc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(C)c1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1C</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 35ac8c04947afb2ac82eca00142578796ef6a9eb20438191db0f670cbfa8ae0d | direct | train | 3c407deff977e323c80f8b093a4bdebb5431d8e0c75d12010f824beca000867d | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_195078D92CFA9C53AEDD | TDC_CARCINOGENS_BA9F8F9EF37AEB9B95DF | TDC_CARCINOGENS_195078D92CFA9C53AEDD | TDC_CARCINOGENS_BA9F8F9EF37AEB9B95DF | OQQYJPVCDFFEIV-QZQOTICOSA-N | YYYARFHFWYKNLF-FMQUCBEESA-N | Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1C | Cc1ccc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(C)c1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.791667 | null | null | null | direct_context | null | OQQYJPVCDFFEIV-QZQOTICOSA-N | YYYARFHFWYKNLF-FMQUCBEESA-N | c1ccc(N=Nc2cccc3ccccc23)cc1 | c1ccc(N=Nc2cccc3ccccc23)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>O=S(=O)(O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1C</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | b91dc6b86ac0bafbdc062e3a4d7dd38bb3945fa93597dd3fcbfb1099e2a9eb04 | direct | train | 698b723c41a72385d7d18d29313a65da550efcd8c727c52ee0fc4df746cf62c4 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_195078D92CFA9C53AEDD | TDC_CARCINOGENS_611AA8C809E5759B7555 | TDC_CARCINOGENS_195078D92CFA9C53AEDD | TDC_CARCINOGENS_611AA8C809E5759B7555 | OQQYJPVCDFFEIV-QZQOTICOSA-N | KEYWXKLGZZGHMT-ISLYRVAYSA-N | Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1C | O=S(=O)(O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.509804 | null | null | null | direct_context | null | OQQYJPVCDFFEIV-QZQOTICOSA-N | KEYWXKLGZZGHMT-ISLYRVAYSA-N | c1ccc(N=Nc2cccc3ccccc23)cc1 | c1ccc(N=Nc2cccc3ccccc23)cc1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)c(O)c4)cc3O)c(O)c12</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1C</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 3b99bd06c565c284a2b27faaf87bf306aeed722fe78d1560d9bea0c54314a491 | direct | train | ac70b680e1ec31b2bde5c0758cc68753bc61fded9d16f1c7920e5d8139775f5c | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_195078D92CFA9C53AEDD | TDC_CARCINOGENS_FEF9D4FEA8D7CBF2115F | TDC_CARCINOGENS_195078D92CFA9C53AEDD | TDC_CARCINOGENS_FEF9D4FEA8D7CBF2115F | OQQYJPVCDFFEIV-QZQOTICOSA-N | LPDRYPCBCLBTNR-ATXIYDNESA-N | Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1C | Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)c(O)c4)cc3O)c(O)c12 | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.42623 | null | null | null | direct_context | null | OQQYJPVCDFFEIV-QZQOTICOSA-N | LPDRYPCBCLBTNR-ATXIYDNESA-N | c1ccc(N=Nc2cccc3ccccc23)cc1 | c1ccc2cc(N=Nc3ccc(-c4ccc(N=Nc5ccc6ccccc6c5)cc4)cc3)ccc2c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O</SMILES>
Known binary outcome: carcinogenic
Create a representation of this molecule and its known outcome. | Represent a molecule from the TDC carcinogenicity benchmark.
Molecule: <SMILES>Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1C</SMILES>
Binary carcinogenicity outcome: hidden
Create a representation of this molecule and its carcinogenicity context. | direct:Carcinogens | binary | 1 | 1 | null | 4c57d2bc58a10747c8cd6375fed4fb5ad8ca036a71b7ff0fc7e777e2684a323e | direct | train | ef43d96e82c3cc5d6dce41cd37a4bf9b3544c672af8a28179358dd32cbeb1e20 | null | null | null | null | null | null | null | Carcinogens | tdc_carcinogens_v2_original | top_morgan_balanced_no_reverse | TDC_CARCINOGENS_195078D92CFA9C53AEDD | TDC_CARCINOGENS_F76785BC58FF36213880 | TDC_CARCINOGENS_195078D92CFA9C53AEDD | TDC_CARCINOGENS_F76785BC58FF36213880 | OQQYJPVCDFFEIV-QZQOTICOSA-N | KIZIRROTJQVUGJ-HVMBLDELSA-N | Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1C | COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O | no_reported_external_condition | no_reported_external_condition | none_reported | none_reported | [] | [] | exact_condition | 1 | 1 | 1 | 1 | 1 | 1 | same | null | null | null | null | {
"nontransfer": 0.0879243427911639,
"transfer": 0.9120756572088361
} | carcinogenicity | carcinogenicity | binary | {
"calibration_sha256": null,
"groups": {
"assay_concept": "carcinogenicity",
"measurement_kind": "binary",
"query_condition_group": "no_reported_external_condition",
"query_condition_scope": "none_reported",
"retrieval_strategy": "top_morgan_balanced_no_reverse",
"source_id": "tdc_carcinoge... | null | null | null | null | 0.912076 | 0.087924 | binary | 1 | true | 0.393939 | null | null | null | direct_context | null | OQQYJPVCDFFEIV-QZQOTICOSA-N | KIZIRROTJQVUGJ-HVMBLDELSA-N | c1ccc(N=Nc2cccc3ccccc23)cc1 | c1ccc2cc(N=Nc3ccc(-c4ccc(N=Nc5ccc6ccccc6c5)cc4)cc3)ccc2c1 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
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