Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)c1ccc(OCc2ccc(I)cc2)c(Cl)c1O
InChiKey
YUCIIBVXTUWZBQ-UHFFFAOYSA-N
Route Content Hash
aa77b66af7ca86cfd75c9407ecfadf075c6cc28f60cc7bfe308e4f6e504f8d27
Route Signature
29403bfc3abc56bfa5c967ce52d6db81aac819f038ec0402823724837b2c3924
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzt000kg19ddxzrxeik0",
"signature": "29403bfc3abc56bfa5c967ce52d6db81aac819f038ec0402823724837b2c3924",
"contentHash": "aa77b66af7ca86cfd75c9407ecfadf075c6cc28f60cc7bfe308e4f6e504f8d27",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzt000kf19ddwtqvmgvz",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09112",
"moleculeId": "fg179fgnwy4fexof3f6k27k7",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "fg179fgnwy4fexof3f6k27k7",
"inchikey": "YUCIIBVXTUWZBQ-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(OCc2ccc(I)cc2)c(Cl)c1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzt100kh19ddcxxd1rvn",
"routeId": "cmisbzzt000kg19ddxzrxeik0",
"moleculeId": "fg179fgnwy4fexof3f6k27k7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080096930A1;0318;566431\",\"rsmi\":\"Br[CH2:11][c:12]1[cH:13][cH:14][c:15]([I:16])[cH:17][cH:18]1.[CH3:1][C:2](=[O:3])[c:4]1[c:5]([OH:6])[c:7]([Cl:8])[c:9]([OH:10])[cH:19][cH:20]1>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][C:2](=[O:3])[c:4]1[c:5]([OH:6])[c:7]([Cl:8])[c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][c:15]([I:16])[cH:17][cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "fg179fgnwy4fexof3f6k27k7",
"inchikey": "YUCIIBVXTUWZBQ-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(OCc2ccc(I)cc2)c(Cl)c1O"
},
"children": [
{
"id": "cmisbzzt100ki19ddlcjk5fxd",
"routeId": "cmisbzzt000kg19ddxzrxeik0",
"moleculeId": "qmowe91xxssfzx6040oqpvnb",
"parentId": "cmisbzzt100kh19ddcxxd1rvn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qmowe91xxssfzx6040oqpvnb",
"inchikey": "BQTRMYJYYNQQGK-UHFFFAOYSA-N",
"smiles": "BrCc1ccc(I)cc1"
},
"children": []
},
{
"id": "cmisbzzt100kj19ddarbe4qcc",
"routeId": "cmisbzzt000kg19ddxzrxeik0",
"moleculeId": "r2xehc2kud82kyhhb357w9ew",
"parentId": "cmisbzzt100kh19ddcxxd1rvn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080096930A1;0261;566398\",\"rsmi\":\"[CH3:1][C:2](=[O:3])[c:4]1[c:5]([OH:6])[cH:7][c:9]([OH:10])[cH:11][cH:12]1.O[Cl:8]>Cl.O.[Na+].[Na+].O>[CH3:1][C:2](=[O:3])[c:4]1[c:5]([OH:6])[c:7]([Cl:8])[c:9]([OH:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "r2xehc2kud82kyhhb357w9ew",
"inchikey": "NNAUCAUMKGFRFF-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(O)c(Cl)c1O"
},
"children": [
{
"id": "cmisbzzt100kk19dd8d5vq95k",
"routeId": "cmisbzzt000kg19ddxzrxeik0",
"moleculeId": "awa21h0auefcqe90er2uy4dz",
"parentId": "cmisbzzt100kj19ddarbe4qcc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "awa21h0auefcqe90er2uy4dz",
"inchikey": "SULYEHHGGXARJS-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(O)cc1O"
},
"children": []
},
{
"id": "cmisbzzt100kl19ddt531507y",
"routeId": "cmisbzzt000kg19ddxzrxeik0",
"moleculeId": "yi6ekqr60wpguw054anxz293",
"parentId": "cmisbzzt100kj19ddarbe4qcc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yi6ekqr60wpguw054anxz293",
"inchikey": "QWPPOHNGKGFGJK-UHFFFAOYSA-N",
"smiles": "OCl"
},
"children": []
}
]
}
]
}
}