Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=c1[nH]cnc2c1oc1ccccc12
InChiKey
PCCWPSFTRGJXEF-UHFFFAOYSA-N
Route Signature
469a5df7198dae480a6ec791b70f2762aacbdf75e9261430412b8de7688c858b
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f4b5b81fc132c5d4042eaff7",
"signature": "469a5df7198dae480a6ec791b70f2762aacbdf75e9261430412b8de7688c858b",
"contentHash": "999eb9adf1b48baee4674187b2bb8672ea7eb8418ae18f8f31366bf0e03cac67",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_9772c165c471c1fc907269bf",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-05425",
"moleculeId": "sa_507f9e7bfeb9869211fef8ed",
"smiles": "O=c1[nH]cnc2c1oc1ccccc12",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_507f9e7bfeb9869211fef8ed",
"inchikey": "PCCWPSFTRGJXEF-UHFFFAOYSA-N",
"smiles": "O=c1[nH]cnc2c1oc1ccccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15706",
"routeId": "sa_f4b5b81fc132c5d4042eaff7",
"moleculeId": "sa_507f9e7bfeb9869211fef8ed",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_507f9e7bfeb9869211fef8ed",
"inchikey": "PCCWPSFTRGJXEF-UHFFFAOYSA-N",
"smiles": "Oc1ncnc2c1oc1ccccc12"
},
"smiles": "O=c1[nH]cnc2c1oc1ccccc12",
"reactionStepId": "sa_b47739e7002d81210bc27e11",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06596726B1;;612994\",\"rsmi\":\"CO[C:2](=[O:1])[c:7]1[c:6]([NH2:5])[c:10]2[c:9]([o:8]1)[cH:14][cH:13][cH:12][cH:11]2.O=[CH:4][NH2:3]>>[O:1]=[c:2]1[nH:3][cH:4][n:5][c:6]2[c:7]1[o:8][c:9]1[c:10]2[cH:11][cH:12][cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"CO[C:2](=[O:1])[c:7]1[c:6]([NH2:5])[c:10]2[c:9]([o:8]1)[cH:14][cH:13][cH:12][cH:11]2.O=[CH:4][NH2:3]>>[O:1]=[c:2]1[nH:3][cH:4][n:5][c:6]2[c:7]1[o:8][c:9]1[c:10]2[cH:11][cH:12][cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_b47739e7002d81210bc27e11",
"reactionHash": "eda43a02ba3e9d8a7bc408765413fcc437d208e90ae4f62d6ea3582bacde9aa4"
},
"children": [
{
"id": "15707",
"routeId": "sa_f4b5b81fc132c5d4042eaff7",
"moleculeId": "sa_e1cc2fe3b4c4f09f4071201a",
"parentId": "15706",
"isLeaf": false,
"molecule": {
"id": "sa_e1cc2fe3b4c4f09f4071201a",
"inchikey": "OBUMBRZSVRGWFY-UHFFFAOYSA-N",
"smiles": "COC(=O)c1oc2ccccc2c1N"
},
"smiles": "COC(=O)c1oc2ccccc2c1N",
"reactionStepId": "sa_97d1e3d5008f0de29d92b35a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06596726B1;;612993\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[CH2:5][O:14][c:9]1[c:8]([C:6]#[N:7])[cH:13][cH:12][cH:11][cH:10]1>CS(C)=O.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[c:8]2[c:9]([cH:10][cH:11][cH:12][cH:13]2)[o:14]1\"},\"mapped_reaction_smiles\":\"[CH3:1][O:2][C:3](=[O:4])[CH2:5][O:14][c:9]1[c:8]([C:6]#[N:7])[cH:13][cH:12][cH:11][cH:10]1>CS(C)=O.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[c:8]2[c:9]([cH:10][cH:11][cH:12][cH:13]2)[o:14]1\"}",
"reactionStep": {
"id": "sa_97d1e3d5008f0de29d92b35a",
"reactionHash": "71f44843f90ee7664d429800d5f4ab52e217da0fd1b46e385728b003d13f02ae"
},
"children": [
{
"id": "15708",
"routeId": "sa_f4b5b81fc132c5d4042eaff7",
"moleculeId": "sa_fc5c82d8896083e5fd2e9830",
"parentId": "15707",
"isLeaf": false,
"molecule": {
"id": "sa_fc5c82d8896083e5fd2e9830",
"inchikey": "WBGOKMZCLMNFQO-UHFFFAOYSA-N",
"smiles": "COC(=O)COc1ccccc1C#N"
},
"smiles": "COC(=O)COc1ccccc1C#N",
"reactionStepId": "sa_91fa76989e12675cbebeb363",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06596726B1;;612992\",\"rsmi\":\"Br[CH2:5][C:3]([O:2][CH3:1])=[O:4].[OH:6][c:7]1[c:8]([C:9]#[N:10])[cH:11][cH:12][cH:13][cH:14]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][O:6][c:7]1[c:8]([C:9]#[N:10])[cH:11][cH:12][cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"Br[CH2:5][C:3]([O:2][CH3:1])=[O:4].[OH:6][c:7]1[c:8]([C:9]#[N:10])[cH:11][cH:12][cH:13][cH:14]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][O:6][c:7]1[c:8]([C:9]#[N:10])[cH:11][cH:12][cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_91fa76989e12675cbebeb363",
"reactionHash": "a44acc49baf3b234290e223794b347583608e95f4fad8b14f015fe3e74719131"
},
"children": [
{
"id": "15709",
"routeId": "sa_f4b5b81fc132c5d4042eaff7",
"moleculeId": "sa_b9074e9821e69e8ebcb05d50",
"parentId": "15708",
"isLeaf": true,
"molecule": {
"id": "sa_b9074e9821e69e8ebcb05d50",
"inchikey": "CHZCERSEMVWNHL-UHFFFAOYSA-N",
"smiles": "N#Cc1ccccc1O"
},
"smiles": "N#Cc1ccccc1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15710",
"routeId": "sa_f4b5b81fc132c5d4042eaff7",
"moleculeId": "sa_d6971278542e932ae568b29f",
"parentId": "15708",
"isLeaf": true,
"molecule": {
"id": "sa_d6971278542e932ae568b29f",
"inchikey": "YDCHPLOFQATIDS-UHFFFAOYSA-N",
"smiles": "COC(=O)CBr"
},
"smiles": "COC(=O)CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "15711",
"routeId": "sa_f4b5b81fc132c5d4042eaff7",
"moleculeId": "sa_640f4178f5243188710e5d74",
"parentId": "15706",
"isLeaf": true,
"molecule": {
"id": "sa_640f4178f5243188710e5d74",
"inchikey": "ZHNUHDYFZUAESO-UHFFFAOYSA-N",
"smiles": "N=CO"
},
"smiles": "NC=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}