Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(CCl)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CO
InChiKey
MFDIDPZQUFVVHW-UHFFFAOYSA-N
Route Signature
2d3a574279d86c9d28333301c4e024ebca6e19684f4c885d88b9c249999df084
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_11d06c5324ce187db817ec5e",
"signature": "2d3a574279d86c9d28333301c4e024ebca6e19684f4c885d88b9c249999df084",
"contentHash": "f2afba6b9113e44c8d683804c862186a625da54baba98c4dfba0453dbb3545bb",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_be706ed8261d4fba1daa077c",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09877",
"moleculeId": "sa_331e400396af8bbf228acf66",
"smiles": "O=C(CCl)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CO",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_331e400396af8bbf228acf66",
"inchikey": "MFDIDPZQUFVVHW-UHFFFAOYSA-N",
"smiles": "O=C(CCl)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CO"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9111",
"routeId": "sa_11d06c5324ce187db817ec5e",
"moleculeId": "sa_331e400396af8bbf228acf66",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_331e400396af8bbf228acf66",
"inchikey": "MFDIDPZQUFVVHW-UHFFFAOYSA-N",
"smiles": "O=C(CCl)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CO"
},
"smiles": "O=C(CCl)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CO",
"reactionStepId": "sa_8f87aa568169a02974b810b4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080176830A1;0450;593450\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][Cl:4].[NH2:5][c:6]1[c:7]([CH2:8][OH:9])[cH:10][c:11](-[c:12]2[cH:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]2)[cH:22][cH:23]1>CCN(CC)CC.CCOCC>[O:1]=[C:2]([CH2:3][Cl:4])[NH:5][c:6]1[c:7]([CH2:8][OH:9])[cH:10][c:11](-[c:12]2[cH:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]2)[cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"Cl[C:2](=[O:1])[CH2:3][Cl:4].[NH2:5][c:6]1[c:7]([CH2:8][OH:9])[cH:10][c:11](-[c:12]2[cH:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]2)[cH:22][cH:23]1>CCN(CC)CC.CCOCC>[O:1]=[C:2]([CH2:3][Cl:4])[NH:5][c:6]1[c:7]([CH2:8][OH:9])[cH:10][c:11](-[c:12]2[cH:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]2)[cH:22][cH:23]1\"}",
"reactionStep": {
"id": "sa_8f87aa568169a02974b810b4",
"reactionHash": "303a5db12489364672c4516616552106ce09a2e0d6f396fbe9269e4bf22df55a"
},
"children": [
{
"id": "9112",
"routeId": "sa_11d06c5324ce187db817ec5e",
"moleculeId": "sa_d15de9a048f244da9510c8c5",
"parentId": "9111",
"isLeaf": false,
"molecule": {
"id": "sa_d15de9a048f244da9510c8c5",
"inchikey": "QXFKYNBOTIMWNK-UHFFFAOYSA-N",
"smiles": "Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CO"
},
"smiles": "Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CO",
"reactionStepId": "sa_1026b8805b451ef6db4fdb0e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080176830A1;0310;593343\",\"rsmi\":\"CO[C:4]([c:3]1[c:2]([NH2:1])[cH:19][cH:18][c:7](-[c:8]2[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]2)[cH:6]1)=[O:5]>C1CCOC1.CC(C)C[Al+]CC(C)C.CCOC(C)=O.CO.O.[HH]>[NH2:1][c:2]1[c:3]([CH2:4][OH:5])[cH:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]2)[cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"CO[C:4]([c:3]1[c:2]([NH2:1])[cH:19][cH:18][c:7](-[c:8]2[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]2)[cH:6]1)=[O:5]>C1CCOC1.CC(C)C[Al+]CC(C)C.CCOC(C)=O.CO.O.[HH]>[NH2:1][c:2]1[c:3]([CH2:4][OH:5])[cH:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]2)[cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_1026b8805b451ef6db4fdb0e",
"reactionHash": "cdf75223f4b65d24df2ca4ef5e4b066b020cf2aa0bdbdb0bbeb5647337493104"
},
"children": [
{
"id": "9113",
"routeId": "sa_11d06c5324ce187db817ec5e",
"moleculeId": "sa_88fa9b1cd301ab734247e1a9",
"parentId": "9112",
"isLeaf": false,
"molecule": {
"id": "sa_88fa9b1cd301ab734247e1a9",
"inchikey": "HQHRSIAICZENQI-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1N"
},
"smiles": "COC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1N",
"reactionStepId": "sa_99bf212fb0ad90058a182bf1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080176830A1;0309;593342\",\"rsmi\":\"Br[c:10]1[cH:9][cH:8][c:6]([NH2:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:21]1.OB(O)[c:11]1[cH:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]1>CN(C)C=O.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[cH:8][cH:9][c:10](-[c:11]2[cH:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]2)[cH:21]1\"},\"mapped_reaction_smiles\":\"Br[c:10]1[cH:9][cH:8][c:6]([NH2:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:21]1.OB(O)[c:11]1[cH:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]1>CN(C)C=O.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[cH:8][cH:9][c:10](-[c:11]2[cH:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]2)[cH:21]1\"}",
"reactionStep": {
"id": "sa_99bf212fb0ad90058a182bf1",
"reactionHash": "ad68043afc34aece6b1757bb97c3a6ec058f563b4f04af0a10b78298a5e3c797"
},
"children": [
{
"id": "9114",
"routeId": "sa_11d06c5324ce187db817ec5e",
"moleculeId": "sa_43c88ed81039fad4bb07c416",
"parentId": "9113",
"isLeaf": true,
"molecule": {
"id": "sa_43c88ed81039fad4bb07c416",
"inchikey": "ALMFIOZYDASRRC-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(C(F)(F)F)cc1"
},
"smiles": "OB(O)c1ccc(C(F)(F)F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9115",
"routeId": "sa_11d06c5324ce187db817ec5e",
"moleculeId": "sa_c7d566ef2997d53ba3d351cd",
"parentId": "9113",
"isLeaf": true,
"molecule": {
"id": "sa_c7d566ef2997d53ba3d351cd",
"inchikey": "QVNYNHCNNGKULA-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)ccc1N"
},
"smiles": "COC(=O)c1cc(Br)ccc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "9116",
"routeId": "sa_11d06c5324ce187db817ec5e",
"moleculeId": "sa_9bcb79a40efded362b9313ac",
"parentId": "9111",
"isLeaf": true,
"molecule": {
"id": "sa_9bcb79a40efded362b9313ac",
"inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCl"
},
"smiles": "O=C(Cl)CCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}