Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1c(=O)oc2ccc(I)cc21
InChiKey
BJDBOSULOVAJMC-UHFFFAOYSA-N
Route Content Hash
3846b973a325f3912a3df90c810472e564a122cab8e668a1fbf25685dad5285c
Route Signature
01f437687fedb46d5108b76de3c645189022737bc4dd2765f3f1297663839e8b
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cym010va8dde2gzhfg9",
"signature": "62506122f6e05203fa69e6bda5977c4f249b1a98a087fa922bfe794e4b94edc8",
"contentHash": "0009173b63b450cdc059b519c900f25f6f0046f74921c626f54b422bdfb1fa4e",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cyl010sa8dd6s4a3hur",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03865",
"moleculeId": "eul4u1sojuxe2ev7zedo4s7e",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "eul4u1sojuxe2ev7zedo4s7e",
"inchikey": "BJDBOSULOVAJMC-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)oc2ccc(I)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0cym010wa8ddo4oky2vs",
"routeId": "cmisc0cym010va8dde2gzhfg9",
"moleculeId": "eul4u1sojuxe2ev7zedo4s7e",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120232071A1;0740;1270077\",\"rsmi\":\"N[c:9]1[cH:8][c:7]2[n:2]([CH3:1])[c:3](=[O:4])[o:5][c:6]2[cH:12][cH:11]1.[IH:10]>CC(=O)O.O.O=NO.O=S(O)S(=O)(=O)O.[K+].[Na+].[Na+].[Na+]>[CH3:1][n:2]1[c:3](=[O:4])[o:5][c:6]2[c:7]1[cH:8][c:9]([I:10])[cH:11][cH:12]2\"}",
"molecule": {
"id": "eul4u1sojuxe2ev7zedo4s7e",
"inchikey": "BJDBOSULOVAJMC-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)oc2ccc(I)cc21"
},
"children": [
{
"id": "cmisc0cym010xa8ddc1f3o05a",
"routeId": "cmisc0cym010va8dde2gzhfg9",
"moleculeId": "eqckoroc3ssyoxohnqtr0bc0",
"parentId": "cmisc0cym010wa8ddo4oky2vs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eqckoroc3ssyoxohnqtr0bc0",
"inchikey": "JQPPHIWSRUYRAL-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)oc2ccc(N)cc21"
},
"children": []
},
{
"id": "cmisc0cym010ya8ddegx1en0w",
"routeId": "cmisc0cym010va8dde2gzhfg9",
"moleculeId": "s107gvlc4pzztfirosic0o7c",
"parentId": "cmisc0cym010wa8ddo4oky2vs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s107gvlc4pzztfirosic0o7c",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-N",
"smiles": "I"
},
"children": []
}
]
}
}