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 |
End of preview. Expand in Data Studio
Carcinogens V10.3-TDC v2 original dual-view contrastive data
Each frozen pair is converted into independent reference and query LM inputs. The reference exposes its known outcome or measurement; the query hides it. Pairwise questions, choices, and completions are excluded.
- Source:
jiosephlee/context-conditioned-molecule-transfer-v10.3-tdc-v2-original-carcinogens-mixed-canonical-internatce80ff263c4a14b9508b59a4d2899190b738984d - Train rows: 18,816
- Direct/auxiliary rows: 9,408/9,408 (1:1)
- Evaluation: unchanged TDC validation and test ranking panels
- TDC and Starling targets: exact binary-label agreement
Training must construct matrices within one matrix_group_id; cross-group cells
are undefined.
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