Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)OCCOc1ccccc1OCC(F)(F)F
InChiKey
HOJMCBMXHWZNKX-UHFFFAOYSA-N
Route Signature
1048b31f1314015140c54f2ce744647027be9ae36706c9d4622a2aac07ed1f8e
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d5a29dc6196aab450a7181f7",
"signature": "1048b31f1314015140c54f2ce744647027be9ae36706c9d4622a2aac07ed1f8e",
"contentHash": "3e1210052c9c30786063a7234fb264551a3745827b85c20b8751864f39297431",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_2705f8577af80467fc68c6b8",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-01967",
"moleculeId": "sa_f9ef82568fa403d26c872a39",
"smiles": "CS(=O)(=O)OCCOc1ccccc1OCC(F)(F)F",
"routeLength": 5,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_f9ef82568fa403d26c872a39",
"inchikey": "HOJMCBMXHWZNKX-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCCOc1ccccc1OCC(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14601",
"routeId": "sa_d5a29dc6196aab450a7181f7",
"moleculeId": "sa_f9ef82568fa403d26c872a39",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f9ef82568fa403d26c872a39",
"inchikey": "HOJMCBMXHWZNKX-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCCOc1ccccc1OCC(F)(F)F"
},
"smiles": "CS(=O)(=O)OCCOc1ccccc1OCC(F)(F)F",
"reactionStepId": "sa_e04aa9970e5739b0bab1132b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05387603;;308884\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([O:11][CH2:12][C:13]([F:14])([F:15])[F:16])[cH:17][cH:18][cH:19][cH:20]1>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([O:11][CH2:12][C:13]([F:14])([F:15])[F:16])[cH:17][cH:18][cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([O:11][CH2:12][C:13]([F:14])([F:15])[F:16])[cH:17][cH:18][cH:19][cH:20]1>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([O:11][CH2:12][C:13]([F:14])([F:15])[F:16])[cH:17][cH:18][cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_e04aa9970e5739b0bab1132b",
"reactionHash": "9e86e95e3143c259f9cb1e79274a8f0a0f90c05f52d223c53bbb2f978171b980"
},
"children": [
{
"id": "14602",
"routeId": "sa_d5a29dc6196aab450a7181f7",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "14601",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14603",
"routeId": "sa_d5a29dc6196aab450a7181f7",
"moleculeId": "sa_8ac485310b2d92ac927a0626",
"parentId": "14601",
"isLeaf": false,
"molecule": {
"id": "sa_8ac485310b2d92ac927a0626",
"inchikey": "XUQLAUDPJQVGNN-UHFFFAOYSA-N",
"smiles": "OCCOc1ccccc1OCC(F)(F)F"
},
"smiles": "OCCOc1ccccc1OCC(F)(F)F",
"reactionStepId": "sa_559aa07de9a62a2f248b8b9c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05387603;;308883\",\"rsmi\":\"CCO[C:2](=[O:1])[CH2:3][O:4][c:5]1[c:6]([O:7][CH2:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15][cH:16]1>C1CCOC1.O.O=S(=O)(O)O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].[Na+]>[OH:1][CH2:2][CH2:3][O:4][c:5]1[c:6]([O:7][CH2:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"CCO[C:2](=[O:1])[CH2:3][O:4][c:5]1[c:6]([O:7][CH2:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15][cH:16]1>C1CCOC1.O.O=S(=O)(O)O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].[Na+]>[OH:1][CH2:2][CH2:3][O:4][c:5]1[c:6]([O:7][CH2:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_559aa07de9a62a2f248b8b9c",
"reactionHash": "ce9eaec8f083ad53d8a6b4486e264434a3c6b270d6f6e453f346b0195d15fa8d"
},
"children": [
{
"id": "14604",
"routeId": "sa_d5a29dc6196aab450a7181f7",
"moleculeId": "sa_67d6976a57089b5c06640640",
"parentId": "14603",
"isLeaf": false,
"molecule": {
"id": "sa_67d6976a57089b5c06640640",
"inchikey": "SGBYKGHECSAYJU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1ccccc1OCC(F)(F)F"
},
"smiles": "CCOC(=O)COc1ccccc1OCC(F)(F)F",
"reactionStepId": "sa_8e1a31db6aaddd93d0a95a84",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05387603;;308882\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[OH:7][c:8]1[c:9]([O:10][CH2:11][C:12]([F:13])([F:14])[F:15])[cH:16][cH:17][cH:18][cH:19]1>CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([O:10][CH2:11][C:12]([F:13])([F:14])[F:15])[cH:16][cH:17][cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[OH:7][c:8]1[c:9]([O:10][CH2:11][C:12]([F:13])([F:14])[F:15])[cH:16][cH:17][cH:18][cH:19]1>CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([O:10][CH2:11][C:12]([F:13])([F:14])[F:15])[cH:16][cH:17][cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_8e1a31db6aaddd93d0a95a84",
"reactionHash": "246a747f9fd832920c6b6ce4f335cc6374749b2c08699edfc31c880acc6acd60"
},
"children": [
{
"id": "14605",
"routeId": "sa_d5a29dc6196aab450a7181f7",
"moleculeId": "sa_6170bddd2f4a4137325c4a17",
"parentId": "14604",
"isLeaf": true,
"molecule": {
"id": "sa_6170bddd2f4a4137325c4a17",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"smiles": "CCOC(=O)CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14606",
"routeId": "sa_d5a29dc6196aab450a7181f7",
"moleculeId": "sa_577487b9c944180a65a7b6f5",
"parentId": "14604",
"isLeaf": false,
"molecule": {
"id": "sa_577487b9c944180a65a7b6f5",
"inchikey": "VDWGLBLCECKXRU-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1OCC(F)(F)F"
},
"smiles": "Oc1ccccc1OCC(F)(F)F",
"reactionStepId": "sa_753d3a73b8ec8cc807fa38f0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05387603;;308880\",\"rsmi\":\"C[O:1][c:2]1[c:3]([O:4][CH2:5][C:6]([F:7])([F:8])[F:9])[cH:10][cH:11][cH:12][cH:13]1>BrB(Br)Br.ClCCl.O=C(O)O.[Na+]>[OH:1][c:2]1[c:3]([O:4][CH2:5][C:6]([F:7])([F:8])[F:9])[cH:10][cH:11][cH:12][cH:13]1\"},\"mapped_reaction_smiles\":\"C[O:1][c:2]1[c:3]([O:4][CH2:5][C:6]([F:7])([F:8])[F:9])[cH:10][cH:11][cH:12][cH:13]1>BrB(Br)Br.ClCCl.O=C(O)O.[Na+]>[OH:1][c:2]1[c:3]([O:4][CH2:5][C:6]([F:7])([F:8])[F:9])[cH:10][cH:11][cH:12][cH:13]1\"}",
"reactionStep": {
"id": "sa_753d3a73b8ec8cc807fa38f0",
"reactionHash": "975c22ea6e59a484c6e67d292d4130570fc8ea997fe3c8b1a72b412abc7f7ae6"
},
"children": [
{
"id": "14607",
"routeId": "sa_d5a29dc6196aab450a7181f7",
"moleculeId": "sa_48e80873529acd4d42b95c6e",
"parentId": "14606",
"isLeaf": false,
"molecule": {
"id": "sa_48e80873529acd4d42b95c6e",
"inchikey": "GGHKOUKNEONUKL-UHFFFAOYSA-N",
"smiles": "COc1ccccc1OCC(F)(F)F"
},
"smiles": "COc1ccccc1OCC(F)(F)F",
"reactionStepId": "sa_8b39a50ce5e6f8afb37e361c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05387603;;308879\",\"rsmi\":\"I[CH2:6][C:7]([F:8])([F:9])[F:10].[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:11][cH:12][cH:13][cH:14]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][C:7]([F:8])([F:9])[F:10])[cH:11][cH:12][cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"I[CH2:6][C:7]([F:8])([F:9])[F:10].[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:11][cH:12][cH:13][cH:14]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][C:7]([F:8])([F:9])[F:10])[cH:11][cH:12][cH:13][cH:14]1\"}",
"reactionStep": {
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"reactionHash": "2c0d5014802ac331f5e59fdec7c89b9a9b9572c5e52602ebe5cab5b049f7fb83"
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"children": [
{
"id": "14608",
"routeId": "sa_d5a29dc6196aab450a7181f7",
"moleculeId": "sa_1b30bc562eb676ea938bbf0d",
"parentId": "14607",
"isLeaf": true,
"molecule": {
"id": "sa_1b30bc562eb676ea938bbf0d",
"inchikey": "LHGVFZTZFXWLCP-UHFFFAOYSA-N",
"smiles": "COc1ccccc1O"
},
"smiles": "COc1ccccc1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14609",
"routeId": "sa_d5a29dc6196aab450a7181f7",
"moleculeId": "sa_82a13805258bb6fda4c6a499",
"parentId": "14607",
"isLeaf": true,
"molecule": {
"id": "sa_82a13805258bb6fda4c6a499",
"inchikey": "RKOUFQLNMRAACI-UHFFFAOYSA-N",
"smiles": "FC(F)(F)CI"
},
"smiles": "FC(F)(F)CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
}