jablonkagroup/corral-environment-tasks huggingface dataset:
Task: make_6_lvl2-apply_template-2
Environment: retrosynthesis (level_2 subtask)
Description: Can you return all possible precursors of applying the template as the result of the task make_6_lvl2-template_search-2 to the molecule below?
Allowed tools: get_template, apply_template, verify_step
Submission format: Return a list of lists where each inner list contain each possible combination in which each item of the inner list corresponds to the SMILES of each of the precursors as a string. For example, `[['CCO', 'O'], ['CC=O', 'CCO']]`.
Task: make_6_lvl2-template_search-3
Environment: retrosynthesis (level_2 subtask)
Description: Can you return the `mapped_rxn` associated with the template that, when applied to the molecule below (provided as available input data), reproduces the reaction: A substitution reaction can be used to replace a leaving group (such as a hydroxyl group) with an halogens (like chlorine, bromine, or iodine). This can be achieved using reagents such as hydrogen halides (HF), thionyl chloride (SOCl2), phosphorus tribromide (PBr3), or phosphorus triiodide (PI3). For the example with hidroxyl as leaving group, a Carbon-Oxygen bond is broken, and a Carbon-Halogen bond is formed, breaking an 'aliphatic hydroxyl' functional group.. Note that the hints are describing the forward reaction, but you have to perform the retrosynthetic step.
Allowed tools: check_smiles_reaction_template_matching, search_template_catalog_by_criteria, get_template, get_available_functional_groups, deprotect_molecule, detect_functional_groups, detect_protection_groups
Submission format: Return a dict with the `mapped_rxn` as a string and the `template_id` (the one used to search the database not the hash) as an integer in JSON format, e.g., {'mapped_rxn': 'Cc1ccccc1.Br>>Cc1ccccc1Br', 'template_id': 12345}.
Task: make_6_lvl2-apply_template-3
Environment: retrosynthesis (level_2 subtask)
Description: Can you return all possible precursors of applying the template as the result of the task make_6_lvl2-template_search-3 to the molecule below?
Allowed tools: get_template, apply_template, verify_step
Submission format: Return a list of lists where each inner list contain each possible combination in which each item of the inner list corresponds to the SMILES of each of the precursors as a string. For example, `[['CCO', 'O'], ['CC=O', 'CCO']]`.
Task: make_6_lvl2-build_complete_route
Environment: retrosynthesis (level_2 subtask)
Description: Can you build and return the complete route of chemicals based on the inputs?
Allowed tools: verify_step, verify_route, search_catalog_by_smiles, is_buyable
Submission format: Submit a JSON object representing the retrosynthesis route. It must follow the same JSON format as the next example: `{
  "type": "mol",
  "smiles": "CO",
  "children": [
    {
      "type": "reaction",
      "template_id": 1234,
      "children": [
        {
          "type": "mol",
          "smiles": "BrC"
        },
        {
          "type": "mol",
          "smiles": "[OH-]"
        }
      ]
    }
  ]
}`.
Task: make_7_lvl2-template_search-1
Environment: retrosynthesis (level_2 subtask)
Description: Can you return the `mapped_rxn` associated with the template that, when applied to the molecule below (provided as available input data), reproduces the reaction: A carboxylic acid can be converted to an amide by reaction with an amine in the presence of a coupling agent. Common coupling agents include carbodiimides (like DCC or EDC) or uronium salts (like HATU or TBTU). The reaction typically proceeds via the formation of an activated ester intermediate, which then reacts with the amine to form the desired amide bond. Therefore, a carbon-nitrogen bond is formed while a carbon-oxygen is broken as the result of breaking the 'aliphatic carboxylic acid'.. Note that the hints are describing the forward reaction, but you have to perform the retrosynthetic step.
Allowed tools: check_smiles_reaction_template_matching, search_template_catalog_by_criteria, get_template, get_available_functional_groups, deprotect_molecule, detect_functional_groups, detect_protection_groups
Submission format: Return a dict with the `mapped_rxn` as a string and the `template_id` (the one used to search the database not the hash) as an integer in JSON format, e.g., {'mapped_rxn': 'Cc1ccccc1.Br>>Cc1ccccc1Br', 'template_id': 12345}.
Task: make_7_lvl2-apply_template-1
Environment: retrosynthesis (level_2 subtask)
Description: Can you return all possible precursors of applying the template as the result of the task make_7_lvl2-template_search-1 to the molecule below?
Allowed tools: get_template, apply_template, verify_step
Submission format: Return a list of lists where each inner list contain each possible combination in which each item of the inner list corresponds to the SMILES of each of the precursors as a string. For example, `[['CCO', 'O'], ['CC=O', 'CCO']]`.
Task: make_7_lvl2-template_search-2
Environment: retrosynthesis (level_2 subtask)
Description: Can you return the `mapped_rxn` associated with the template that, when applied to the molecule below (provided as available input data), reproduces the reaction: The Doebner Modification is a reaction in which an aromatic aldehyde reacts with malonic acid (HOOC-CH2-COOH) under base (e.g., piperidine/pyridine or ammonium acetate) to give an alpha,beta-unsaturated carboxylic acid (the new alkene) with decarboxylation. During this reaction, a carbon-carbon double bond is formed, while a carbon-carbon bond and a carbon-oxygen bond are broken. Additionally, a 'C-C double bond' functional group is formed.. Note that the hints are describing the forward reaction, but you have to perform the retrosynthetic step.
Allowed tools: check_smiles_reaction_template_matching, search_template_catalog_by_criteria, get_template, get_available_functional_groups, deprotect_molecule, detect_functional_groups, detect_protection_groups
Submission format: Return a dict with the `mapped_rxn` as a string and the `template_id` (the one used to search the database not the hash) as an integer in JSON format, e.g., {'mapped_rxn': 'Cc1ccccc1.Br>>Cc1ccccc1Br', 'template_id': 12345}.
Task: make_7_lvl2-apply_template-2
Environment: retrosynthesis (level_2 subtask)
Description: Can you return all possible precursors of applying the template as the result of the task make_7_lvl2-template_search-2 to the molecule below?
Allowed tools: get_template, apply_template, verify_step
Submission format: Return a list of lists where each inner list contain each possible combination in which each item of the inner list corresponds to the SMILES of each of the precursors as a string. For example, `[['CCO', 'O'], ['CC=O', 'CCO']]`.
Task: make_7_lvl2-template_search-3
Environment: retrosynthesis (level_2 subtask)
Description: Can you return the `mapped_rxn` associated with the template that, when applied to the molecule below (provided as available input data), reproduces the reaction: Sulfonamide formation occurs when an amine reacts with a sulfonyl chloride. During the reaction, a bond between sulfur and nitrogen is formed, forming a 'sulfonamides' functional group.. Note that the hints are describing the forward reaction, but you have to perform the retrosynthetic step.
Allowed tools: check_smiles_reaction_template_matching, search_template_catalog_by_criteria, get_template, get_available_functional_groups, deprotect_molecule, detect_functional_groups, detect_protection_groups
Submission format: Return a dict with the `mapped_rxn` as a string and the `template_id` (the one used to search the database not the hash) as an integer in JSON format, e.g., {'mapped_rxn': 'Cc1ccccc1.Br>>Cc1ccccc1Br', 'template_id': 12345}.
Task: make_7_lvl2-apply_template-3
Environment: retrosynthesis (level_2 subtask)
Description: Can you return all possible precursors of applying the template as the result of the task make_7_lvl2-template_search-3 to the molecule below?
Allowed tools: get_template, apply_template, verify_step
Submission format: Return a list of lists where each inner list contain each possible combination in which each item of the inner list corresponds to the SMILES of each of the precursors as a string. For example, `[['CCO', 'O'], ['CC=O', 'CCO']]`.
Task: make_7_lvl2-build_complete_route
Environment: retrosynthesis (level_2 subtask)
Description: Can you build and return the complete route of chemicals based on the inputs?
Allowed tools: verify_step, verify_route, search_catalog_by_smiles, is_buyable
Submission format: Submit a JSON object representing the retrosynthesis route. It must follow the same JSON format as the next example: `{
  "type": "mol",
  "smiles": "CO",
  "children": [
    {
      "type": "reaction",
      "template_id": 1234,
      "children": [
        {
          "type": "mol",
          "smiles": "BrC"
        },
        {
          "type": "mol",
          "smiles": "[OH-]"
        }
      ]
    }
  ]
}`.
Task: make_8_lvl2-template_search-1
Environment: retrosynthesis (level_2 subtask)
Description: Can you return the `mapped_rxn` associated with the template that, when applied to the molecule below (provided as available input data), reproduces the reaction: An aromatic amine attacks the electrophilic sulfur of phenylsulfonyl chloride, then the intermediate collapses to expel Cl⁻ and base deprotonates the N-H to give the sulfonamide. 'sulfonamides' functional group is formed, (N-S bond) while a (S-Cl bond) is broken.. Note that the hints are describing the forward reaction, but you have to perform the retrosynthetic step.
Allowed tools: check_smiles_reaction_template_matching, search_template_catalog_by_criteria, get_template, get_available_functional_groups, deprotect_molecule, detect_functional_groups, detect_protection_groups
Submission format: Return a dict with the `mapped_rxn` as a string and the `template_id` (the one used to search the database not the hash) as an integer in JSON format, e.g., {'mapped_rxn': 'Cc1ccccc1.Br>>Cc1ccccc1Br', 'template_id': 12345}.
Task: make_8_lvl2-apply_template-1
Environment: retrosynthesis (level_2 subtask)
Description: Can you return all possible precursors of applying the template as the result of the task make_8_lvl2-template_search-1 to the molecule below?
Allowed tools: get_template, apply_template, verify_step
Submission format: Return a list of lists where each inner list contain each possible combination in which each item of the inner list corresponds to the SMILES of each of the precursors as a string. For example, `[['CCO', 'O'], ['CC=O', 'CCO']]`.
Task: make_8_lvl2-template_search-2
Environment: retrosynthesis (level_2 subtask)
Description: Can you return the `mapped_rxn` associated with the template that, when applied to the molecule below (provided as available input data), reproduces the reaction: The reduction of nitro groups to amines can be achieved using various reducing agents. Common methods include catalytic hydrogenation (using hydrogen gas and a metal catalyst such as palladium on carbon, Pt, or Raney nickel) or chemical reduction using reagents like iron and hydrochloric acid (Fe/HCl), tin and hydrochloric acid (Sn/HCl), or zinc and ammonium chloride (Zn/NH4Cl). These methods effectively convert the 'nitro' group (-NO2) to an 'primary amines' group (-NH2) while preserving other functional groups in the molecule, and a bond between O and N being broken during the process.. Note that the hints are describing the forward reaction, but you have to perform the retrosynthetic step.
Allowed tools: check_smiles_reaction_template_matching, search_template_catalog_by_criteria, get_template, get_available_functional_groups, deprotect_molecule, detect_functional_groups, detect_protection_groups
Submission format: Return a dict with the `mapped_rxn` as a string and the `template_id` (the one used to search the database not the hash) as an integer in JSON format, e.g., {'mapped_rxn': 'Cc1ccccc1.Br>>Cc1ccccc1Br', 'template_id': 12345}.
Task: make_8_lvl2-apply_template-2
Environment: retrosynthesis (level_2 subtask)
Description: Can you return all possible precursors of applying the template as the result of the task make_8_lvl2-template_search-2 to the molecule below?
Allowed tools: get_template, apply_template, verify_step
Submission format: Return a list of lists where each inner list contain each possible combination in which each item of the inner list corresponds to the SMILES of each of the precursors as a string. For example, `[['CCO', 'O'], ['CC=O', 'CCO']]`.
Task: make_8_lvl2-template_search-3
Environment: retrosynthesis (level_2 subtask)
Description: Can you return the `mapped_rxn` associated with the template that, when applied to the molecule below (provided as available input data), reproduces the reaction: During an Nucleophilic Aromatic Substitution (S_NAr) reaction, a nucleophile replaces a leaving group (such as a halogen) on an aromatic ring. This reaction typically occurs when the aromatic ring is activated by electron-withdrawing groups (like nitro groups) that stabilize the negative charge in the intermediate Meisenheimer complex. The nucleophile attacks the carbon atom bearing the leaving group, leading to the formation of a new carbon-nucleophile bond and the departure of the leaving group. For example, when the nucleophile is an amine, a carbon-nitrogen bond is formed while a carbon-halogen bond is broken, breaking an 'halide' functional group.. Note that the hints are describing the forward reaction, but you have to perform the retrosynthetic step.
Allowed tools: check_smiles_reaction_template_matching, search_template_catalog_by_criteria, get_template, get_available_functional_groups, deprotect_molecule, detect_functional_groups, detect_protection_groups
Submission format: Return a dict with the `mapped_rxn` as a string and the `template_id` (the one used to search the database not the hash) as an integer in JSON format, e.g., {'mapped_rxn': 'Cc1ccccc1.Br>>Cc1ccccc1Br', 'template_id': 12345}.
Task: make_8_lvl2-apply_template-3
Environment: retrosynthesis (level_2 subtask)
Description: Can you return all possible precursors of applying the template as the result of the task make_8_lvl2-template_search-3 to the molecule below?
Allowed tools: get_template, apply_template, verify_step
Submission format: Return a list of lists where each inner list contain each possible combination in which each item of the inner list corresponds to the SMILES of each of the precursors as a string. For example, `[['CCO', 'O'], ['CC=O', 'CCO']]`.
Task: make_8_lvl2-template_search-4
Environment: retrosynthesis (level_2 subtask)
Description: Can you return the `mapped_rxn` associated with the template that, when applied to the molecule below (provided as available input data), reproduces the reaction: The Electrophilic Bromination of an aromatic ring involves the substitution of a hydrogen atom on the aromatic ring with a bromine atom. This reaction is typically carried out using bromine (Br2) in the presence of a Lewis acid catalyst, such as iron(III) bromide (FeBr3) or aluminum bromide (AlBr3). The Lewis acid activates the bromine molecule, generating a more electrophilic species that can attack the aromatic ring, leading to the formation of a new carbon-bromine bond, and an 'halide' functional group is formed.. Note that the hints are describing the forward reaction, but you have to perform the retrosynthetic step.
Allowed tools: check_smiles_reaction_template_matching, search_template_catalog_by_criteria, get_template, get_available_functional_groups, deprotect_molecule, detect_functional_groups, detect_protection_groups
Submission format: Return a dict with the `mapped_rxn` as a string and the `template_id` (the one used to search the database not the hash) as an integer in JSON format, e.g., {'mapped_rxn': 'Cc1ccccc1.Br>>Cc1ccccc1Br', 'template_id': 12345}.
Task: make_8_lvl2-apply_template-4
Environment: retrosynthesis (level_2 subtask)
Description: Can you return all possible precursors of applying the template as the result of the task make_8_lvl2-template_search-4 to the molecule below?
Allowed tools: get_template, apply_template, verify_step
Submission format: Return a list of lists where each inner list contain each possible combination in which each item of the inner list corresponds to the SMILES of each of the precursors as a string. For example, `[['CCO', 'O'], ['CC=O', 'CCO']]`.
Task: make_8_lvl2-template_search-5
Environment: retrosynthesis (level_2 subtask)
Description: Can you return the `mapped_rxn` associated with the template that, when applied to the molecule below (provided as available input data), reproduces the reaction: For fully reducing a ketone into an alkane, the Wolff-Kishner reduction can be employed. This reaction involves the conversion of the ketone into a hydrazone intermediate using hydrazine (NH2NH2) under basic conditions, followed by heating with a strong base (like KOH) to eliminate nitrogen gas and form the corresponding alkane. During the entire process, the O-H bond of the ketone is broken, and obviously a 'ketones' functional group as well.. Note that the hints are describing the forward reaction, but you have to perform the retrosynthetic step.
Allowed tools: check_smiles_reaction_template_matching, search_template_catalog_by_criteria, get_template, get_available_functional_groups, deprotect_molecule, detect_functional_groups, detect_protection_groups
Submission format: Return a dict with the `mapped_rxn` as a string and the `template_id` (the one used to search the database not the hash) as an integer in JSON format, e.g., {'mapped_rxn': 'Cc1ccccc1.Br>>Cc1ccccc1Br', 'template_id': 12345}.
Task: make_8_lvl2-apply_template-5
Environment: retrosynthesis (level_2 subtask)
Description: Can you return all possible precursors of applying the template as the result of the task make_8_lvl2-template_search-5 to the molecule below?
Allowed tools: get_template, apply_template, verify_step
Submission format: Return a list of lists where each inner list contain each possible combination in which each item of the inner list corresponds to the SMILES of each of the precursors as a string. For example, `[['CCO', 'O'], ['CC=O', 'CCO']]`.
Task: make_8_lvl2-template_search-6
Environment: retrosynthesis (level_2 subtask)
Description: Can you return the `mapped_rxn` associated with the template that, when applied to the molecule below (provided as available input data), reproduces the reaction: In the cyclization of chalcones to flavanones, an intramolecular Michael addition occurs where the nucleophilic enolate of the ketone attacks the electrophilic beta-carbon of the alpha,beta-unsaturated carbonyl system. This reaction is typically catalyzed by a base or acid and results in the formation of a new carbon-carbon bond, leading to the cyclic flavanone structure. During the reaction, a C-C and a C-O bond are formed, while a C-O bonds is broken. About the functional groups, a 'ether oxygens' are formed, and 'aromatic hydroxyls' and 'ketones' are broken.. Note that the hints are describing the forward reaction, but you have to perform the retrosynthetic step.
Allowed tools: check_smiles_reaction_template_matching, search_template_catalog_by_criteria, get_template, get_available_functional_groups, deprotect_molecule, detect_functional_groups, detect_protection_groups
Submission format: Return a dict with the `mapped_rxn` as a string and the `template_id` (the one used to search the database not the hash) as an integer in JSON format, e.g., {'mapped_rxn': 'Cc1ccccc1.Br>>Cc1ccccc1Br', 'template_id': 12345}.
Task: make_8_lvl2-apply_template-6
Environment: retrosynthesis (level_2 subtask)
Description: Can you return all possible precursors of applying the template as the result of the task make_8_lvl2-template_search-6 to the molecule below?
Allowed tools: get_template, apply_template, verify_step
Submission format: Return a list of lists where each inner list contain each possible combination in which each item of the inner list corresponds to the SMILES of each of the precursors as a string. For example, `[['CCO', 'O'], ['CC=O', 'CCO']]`.
Task: make_8_lvl2-build_complete_route
Environment: retrosynthesis (level_2 subtask)
Description: Can you build and return the complete route of chemicals based on the inputs?
Allowed tools: verify_step, verify_route, search_catalog_by_smiles, is_buyable
Submission format: Submit a JSON object representing the retrosynthesis route. It must follow the same JSON format as the next example: `{
  "type": "mol",
  "smiles": "CO",
  "children": [
    {
      "type": "reaction",
      "template_id": 1234,
      "children": [
        {
          "type": "mol",
          "smiles": "BrC"
        },
        {
          "type": "mol",
          "smiles": "[OH-]"
        }
      ]
    }
  ]
}`.