Datasets:
Download tasks-private/validation.jsonl from LiteFold/RetroEnv-Curated: direct link, hf CLI and curl.
- Browser
- Download file 360 kB
-
https://huggingface.co/datasets/LiteFold/RetroEnv-Curated/resolve/main/tasks-private/validation.jsonl
- Command line
-
hf download hf://datasets/LiteFold/RetroEnv-Curated/tasks-private/validation.jsonl
-
curl -L -o validation.jsonl https://huggingface.co/datasets/LiteFold/RetroEnv-Curated/resolve/main/tasks-private/validation.jsonl
360 kB
| {"constraints": {"excluded_stock": [], "forbidden_classes": []}, "difficulty": {"complex_ring": false, "constrained_min_depth": 2, "convergent": false, "heavy_atoms": 18, "min_depth": 2, "nn_similarity": 0.6731, "patent_min_depth": 2, "patent_routes": 1, "rarest_template_count": 2, "rings": 3, "scaffold": "O=c1[nH]cnc2sc3c(c12)CCNC3", "stereocentres": 0, "tier": "easy", "witness_depths": [2]}, "max_depth": 4, "max_routes": 5, "min_routes": 1, "parent_id": "retro_097d87769526284f", "reference_routes": [{"kind": "patent", "route_id": "retro_097d87769526284f:patent:0", "source": [{"dataset": "paroutes-v2", "patent": "US06222034B1"}], "steps": [{"conditions": [], "literature": [], "product": "CN1CCc2c(sc3ncn(CCCl)c(=O)c23)C1", "reactants": ["CN1CCc2c(sc3ncn(CCO)c(=O)c23)C1", "ClCCCl"], "reaction_class": "halogenation/nitration", "reaction_id": "CN1CCc2c(sc3ncn(CCCl)c(=O)c23)C1>>CN1CCc2c(sc3ncn(CCO)c(=O)c23)C1.ClCCCl"}, {"conditions": [], "literature": [], "product": "CN1CCc2c(sc3ncn(CCO)c(=O)c23)C1", "reactants": ["CCOC=Nc1sc2c(c1C(=O)OCC)CCN(C)C2", "NCCO"], "reaction_class": "heteroaromatic ring formation", "reaction_id": "CN1CCc2c(sc3ncn(CCO)c(=O)c23)C1>>CCOC=Nc1sc2c(c1C(=O)OCC)CCN(C)C2.NCCO"}]}], "schema_version": "retro-task-v2", "split": "validation", "stock_id": "paroutes-archive-leaves", "target_smiles": "CN1CCc2c(sc3ncn(CCCl)c(=O)c23)C1", "task_id": "retro_097d87769526284f", "variant": "standard"} | |
| {"constraints": {"excluded_stock": [], "forbidden_classes": []}, "difficulty": {"complex_ring": false, "constrained_min_depth": 3, "convergent": false, "heavy_atoms": 39, "min_depth": 3, "nn_similarity": 0.5402, "patent_min_depth": 3, "patent_routes": 1, "rarest_template_count": 32, "rings": 4, "scaffold": "O=C(NCc1ccccc1)c1cnc2[nH]ncc2c1NC1CCNCC1", "stereocentres": 0, "tier": "easy", "witness_depths": [3]}, "max_depth": 5, "max_routes": 5, "min_routes": 1, "parent_id": "retro_943bb8b169355ead", "reference_routes": [{"kind": "patent", "route_id": "retro_943bb8b169355ead:patent:0", "source": [{"dataset": "paroutes-v2", "patent": "US20070111995A1"}, {"dataset": "paroutes-v2", "patent": "US20080132536A1"}], "steps": [{"conditions": [], "literature": [], "product": "CCOC(=O)c1cnc2c(cnn2CC)c1NC1CCN(C(N)=O)CC1", "reactants": ["CCOC(=O)c1cnc2c(cnn2CC)c1NC1CCNCC1", "C[Si](C)(C)N=C=O"], "reaction_class": "urea/carbamate formation", "reaction_id": "CCOC(=O)c1cnc2c(cnn2CC)c1NC1CCN(C(N)=O)CC1>>CCOC(=O)c1cnc2c(cnn2CC)c1NC1CCNCC1.C[Si](C)(C)N=C=O"}, {"conditions": [], "literature": [], "product": "CCn1ncc2c(NC3CCN(C(N)=O)CC3)c(C(=O)NC(CCC(=O)N(C)C)c3cccc(C)c3)cnc21", "reactants": ["CCn1ncc2c(NC3CCN(C(N)=O)CC3)c(C(=O)O)cnc21", "Cc1cccc(C(N)CCC(=O)N(C)C)c1"], "reaction_class": "amide coupling", "reaction_id": "CCn1ncc2c(NC3CCN(C(N)=O)CC3)c(C(=O)NC(CCC(=O)N(C)C)c3cccc(C)c3)cnc21>>CCn1ncc2c(NC3CCN(C(N)=O)CC3)c(C(=O)O)cnc21.Cc1cccc(C(N)CCC(=O)N(C)C)c1"}, {"conditions": [], "literature": [], "product": "CCn1ncc2c(NC3CCN(C(N)=O)CC3)c(C(=O)O)cnc21", "reactants": ["CCOC(=O)c1cnc2c(cnn2CC)c1NC1CCN(C(N)=O)CC1"], "reaction_class": "ester hydrolysis", "reaction_id": "CCn1ncc2c(NC3CCN(C(N)=O)CC3)c(C(=O)O)cnc21>>CCOC(=O)c1cnc2c(cnn2CC)c1NC1CCN(C(N)=O)CC1"}]}], "schema_version": "retro-task-v2", "split": "validation", "stock_id": "paroutes-archive-leaves", "target_smiles": "CCn1ncc2c(NC3CCN(C(N)=O)CC3)c(C(=O)NC(CCC(=O)N(C)C)c3cccc(C)c3)cnc21", "task_id": "retro_943bb8b169355ead", "variant": "standard"} | |
| {"constraints": {"excluded_stock": [], "forbidden_classes": []}, "difficulty": {"complex_ring": false, "constrained_min_depth": 2, "convergent": false, "heavy_atoms": 25, "min_depth": 2, "nn_similarity": 0.7778, "patent_min_depth": 3, "patent_routes": 1, "rarest_template_count": 5, "rings": 3, "scaffold": "O=C(NCc1ccc(Oc2ccccc2)s1)c1cccnc1", "stereocentres": 0, "tier": "easy", "witness_depths": [2]}, "max_depth": 4, "max_routes": 5, "min_routes": 1, "parent_id": "retro_2e406e95e346321a", "reference_routes": [{"kind": "patent", "route_id": "retro_2e406e95e346321a:patent:0", "source": [{"dataset": "paroutes-v2", "patent": "US07932272B2"}, {"dataset": "paroutes-v2", "patent": "US20070105943A1"}, {"dataset": "paroutes-v2", "patent": "US20090227799A1"}, {"dataset": "paroutes-v2", "patent": "US20110195999A1"}], "steps": [{"conditions": [], "literature": [], "product": "CNc1ccc(C(=O)NCc2ccc(Oc3ccccc3)s2)c(N)n1", "reactants": ["CN", "Nc1nc(Cl)ccc1C(=O)NCc1ccc(Oc2ccccc2)s1"], "reaction_class": "SNAr", "reaction_id": "CNc1ccc(C(=O)NCc2ccc(Oc3ccccc3)s2)c(N)n1>>CN.Nc1nc(Cl)ccc1C(=O)NCc1ccc(Oc2ccccc2)s1"}, {"conditions": [], "literature": [], "product": "NCc1ccc(Oc2ccccc2)s1", "reactants": ["N#Cc1ccc(Oc2ccccc2)s1"], "reaction_class": "carbonyl/nitrile/azide reduction", "reaction_id": "NCc1ccc(Oc2ccccc2)s1>>N#Cc1ccc(Oc2ccccc2)s1"}, {"conditions": [], "literature": [], "product": "Nc1nc(Cl)ccc1C(=O)NCc1ccc(Oc2ccccc2)s1", "reactants": ["NCc1ccc(Oc2ccccc2)s1", "Nc1nc(Cl)ccc1C(=O)O"], "reaction_class": "amide coupling", "reaction_id": "Nc1nc(Cl)ccc1C(=O)NCc1ccc(Oc2ccccc2)s1>>NCc1ccc(Oc2ccccc2)s1.Nc1nc(Cl)ccc1C(=O)O"}]}, {"kind": "witness", "route_id": "retro_2e406e95e346321a:witness:0", "source": [{"dataset": "paroutes-v2", "patent": "US07932272B2"}, {"dataset": "paroutes-v2", "patent": "US20070105943A1"}, {"dataset": "paroutes-v2", "patent": "US20090227799A1"}, {"dataset": "paroutes-v2", "patent": "US20110195999A1"}], "steps": [{"conditions": [], "literature": [], "product": "CNc1ccc(C(=O)NCc2ccc(Oc3ccccc3)s2)c(N)n1", "reactants": ["CN", "Nc1nc(Cl)ccc1C(=O)NCc1ccc(Oc2ccccc2)s1"], "reaction_class": "SNAr", "reaction_id": "CNc1ccc(C(=O)NCc2ccc(Oc3ccccc3)s2)c(N)n1>>CN.Nc1nc(Cl)ccc1C(=O)NCc1ccc(Oc2ccccc2)s1"}, {"conditions": [], "literature": [], "product": "Nc1nc(Cl)ccc1C(=O)NCc1ccc(Oc2ccccc2)s1", "reactants": ["NCc1ccc(Oc2ccccc2)s1", "Nc1nc(Cl)ccc1C(=O)O"], "reaction_class": "amide coupling", "reaction_id": "Nc1nc(Cl)ccc1C(=O)NCc1ccc(Oc2ccccc2)s1>>NCc1ccc(Oc2ccccc2)s1.Nc1nc(Cl)ccc1C(=O)O"}]}], "schema_version": "retro-task-v2", "split": "validation", "stock_id": "paroutes-archive-leaves", "target_smiles": "CNc1ccc(C(=O)NCc2ccc(Oc3ccccc3)s2)c(N)n1", "task_id": "retro_2e406e95e346321a", "variant": "standard"} | |
| {"constraints": {"excluded_stock": [], "forbidden_classes": []}, "difficulty": {"complex_ring": false, "constrained_min_depth": 3, "convergent": false, "heavy_atoms": 15, "min_depth": 3, "nn_similarity": 0.6341, "patent_min_depth": 3, "patent_routes": 1, "rarest_template_count": 37, "rings": 2, "scaffold": "c1ccc2c(c1)CCC2", "stereocentres": 0, "tier": "easy", "witness_depths": [3]}, "max_depth": 5, "max_routes": 5, "min_routes": 1, "parent_id": "retro_75ebd2b6e327d52a", "reference_routes": [{"kind": "patent", "route_id": "retro_75ebd2b6e327d52a:patent:0", "source": [{"dataset": "paroutes-v2", "patent": "US06235789B1"}], "steps": [{"conditions": [], "literature": [], "product": "COc1ccc2c(c1)C(CCBr)CC2", "reactants": ["BrP(Br)Br", "COc1ccc2c(c1)C(CCO)CC2"], "reaction_class": "halogenation/nitration", "reaction_id": "COc1ccc2c(c1)C(CCBr)CC2>>BrP(Br)Br.COc1ccc2c(c1)C(CCO)CC2"}, {"conditions": [], "literature": [], "product": "COc1ccc2c(c1)C(CCC#N)CC2", "reactants": ["C#N", "COc1ccc2c(c1)C(CCBr)CC2"], "reaction_class": "enolate/Michael chemistry", "reaction_id": "COc1ccc2c(c1)C(CCC#N)CC2>>C#N.COc1ccc2c(c1)C(CCBr)CC2"}, {"conditions": [], "literature": [], "product": "COc1ccc2c(c1)C(CCO)CC2", "reactants": ["CCOC(=O)CC1CCc2ccc(OC)cc21"], "reaction_class": "carbonyl/nitrile/azide reduction", "reaction_id": "COc1ccc2c(c1)C(CCO)CC2>>CCOC(=O)CC1CCc2ccc(OC)cc21"}]}], "schema_version": "retro-task-v2", "split": "validation", "stock_id": "paroutes-archive-leaves", "target_smiles": "COc1ccc2c(c1)C(CCC#N)CC2", "task_id": "retro_75ebd2b6e327d52a", "variant": "standard"} | |
| {"constraints": {"excluded_stock": [], "forbidden_classes": []}, "difficulty": {"complex_ring": false, "constrained_min_depth": 2, "convergent": false, "heavy_atoms": 15, "min_depth": 2, "nn_similarity": 0.641, "patent_min_depth": 2, "patent_routes": 1, "rarest_template_count": 80, "rings": 1, "scaffold": "C1CCNC1", "stereocentres": 1, "tier": "easy", "witness_depths": [2]}, "max_depth": 4, "max_routes": 5, "min_routes": 1, "parent_id": "retro_efcf0ee2a51425fa", "reference_routes": [{"kind": "patent", "route_id": "retro_efcf0ee2a51425fa:patent:0", "source": [{"dataset": "paroutes-v2", "patent": "US07022677B1"}, {"dataset": "paroutes-v2", "patent": "US20060014701A1"}], "steps": [{"conditions": [], "literature": [], "product": "CCC(CC)C(=O)N1CCC[C@H]1C(=O)O", "reactants": ["CCOC(=O)[C@@H]1CCCN1C(=O)C(CC)CC"], "reaction_class": "ester hydrolysis", "reaction_id": "CCC(CC)C(=O)N1CCCC1C(=O)O>>CCOC(=O)C1CCCN1C(=O)C(CC)CC"}, {"conditions": [], "literature": [], "product": "CCOC(=O)[C@@H]1CCCN1C(=O)C(CC)CC", "reactants": ["CCC(CC)C(=O)O", "CCOC(=O)[C@@H]1CCCN1"], "reaction_class": "amide coupling", "reaction_id": "CCOC(=O)C1CCCN1C(=O)C(CC)CC>>CCC(CC)C(=O)O.CCOC(=O)C1CCCN1"}]}], "schema_version": "retro-task-v2", "split": "validation", "stock_id": "paroutes-archive-leaves", "target_smiles": "CCC(CC)C(=O)N1CCC[C@H]1C(=O)O", "task_id": "retro_efcf0ee2a51425fa", "variant": "standard"} | |
| {"constraints": {"excluded_stock": [], "forbidden_classes": []}, "difficulty": {"complex_ring": false, "constrained_min_depth": 3, "convergent": false, "heavy_atoms": 29, "min_depth": 3, "nn_similarity": 0.5595, "patent_min_depth": 3, "patent_routes": 1, "rarest_template_count": 63, "rings": 5, "scaffold": "c1cc(Nc2nccc(OC3CNC3)n2)cc(-c2cnc(C3CCC3)s2)c1", "stereocentres": 0, "tier": "easy", "witness_depths": [3]}, "max_depth": 5, "max_routes": 5, "min_routes": 1, "parent_id": "retro_e112545806662f85", "reference_routes": [{"kind": "patent", "route_id": "retro_e112545806662f85:patent:0", "source": [{"dataset": "paroutes-v2", "patent": "US20110245205A1"}, {"dataset": "paroutes-v2", "patent": "US20120277192A1"}], "steps": [{"conditions": [], "literature": [], "product": "CC(C)(C)OC(=O)N1CC(Oc2ccnc(Cl)n2)C1", "reactants": ["CC(C)(C)OC(=O)N1CC(O)C1", "Clc1ccnc(Cl)n1"], "reaction_class": "SNAr", "reaction_id": "CC(C)(C)OC(=O)N1CC(Oc2ccnc(Cl)n2)C1>>CC(C)(C)OC(=O)N1CC(O)C1.Clc1ccnc(Cl)n1"}, {"conditions": [], "literature": [], "product": "Cc1cc(Nc2nccc(OC3CN(C(=O)OC(C)(C)C)C3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1", "reactants": ["CC(C)(C)OC(=O)N1CC(Oc2ccnc(Cl)n2)C1", "Cc1cc(N)cc(-c2cnc(C3(O)CCC3)s2)c1"], "reaction_class": "SNAr", "reaction_id": "Cc1cc(Nc2nccc(OC3CN(C(=O)OC(C)(C)C)C3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1>>CC(C)(C)OC(=O)N1CC(Oc2ccnc(Cl)n2)C1.Cc1cc(N)cc(-c2cnc(C3(O)CCC3)s2)c1"}, {"conditions": [], "literature": [], "product": "Cc1cc(Nc2nccc(OC3CNC3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1", "reactants": ["Cc1cc(Nc2nccc(OC3CN(C(=O)OC(C)(C)C)C3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1"], "reaction_class": "Boc deprotection", "reaction_id": "Cc1cc(Nc2nccc(OC3CNC3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1>>Cc1cc(Nc2nccc(OC3CN(C(=O)OC(C)(C)C)C3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1"}]}], "schema_version": "retro-task-v2", "split": "validation", "stock_id": "paroutes-archive-leaves", "target_smiles": "Cc1cc(Nc2nccc(OC3CNC3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1", "task_id": "retro_e112545806662f85", "variant": "standard"} | |
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