Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)[C@H](N)CC(=O)OC(C)(C)C
InChiKey
XFSAMWQWNJRSSF-ZCFIWIBFSA-N
Route Content Hash
a99033f7a560403ce8eb76f9a0dde4ba72c6dd48fe2dbcaae035214e331ae33f
Route Signature
f3da71ab109ae9e9c7ef90ff835d17afab18496158e08f821fe3f17005bd2c49
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": "cmisbzzo7003m19ddrfuya06g",
"signature": "f3da71ab109ae9e9c7ef90ff835d17afab18496158e08f821fe3f17005bd2c49",
"contentHash": "a99033f7a560403ce8eb76f9a0dde4ba72c6dd48fe2dbcaae035214e331ae33f",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzo6003l19ddando7sj5",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08912",
"moleculeId": "dqzcscsigz74t4eq5in1fodn",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dqzcscsigz74t4eq5in1fodn",
"inchikey": "XFSAMWQWNJRSSF-ZCFIWIBFSA-N",
"smiles": "CNC(=O)[C@H](N)CC(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzo7003n19ddtacra954",
"routeId": "cmisbzzo7003m19ddrfuya06g",
"moleculeId": "dqzcscsigz74t4eq5in1fodn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150011527A1;0882;1637221\",\"rsmi\":\"O=C(OCC1c2ccccc2-c2ccccc21)[NH:6][C@@H:5]([C:3]([NH:2][CH3:1])=[O:4])[CH2:7][C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14]>C1CCNCC1.ClCCl.c1ccc2c(c1)-c1ccccc1C2CN1CCCCC1>[CH3:1][NH:2][C:3](=[O:4])[C@H:5]([NH2:6])[CH2:7][C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14]\"}",
"molecule": {
"id": "dqzcscsigz74t4eq5in1fodn",
"inchikey": "XFSAMWQWNJRSSF-ZCFIWIBFSA-N",
"smiles": "CNC(=O)[C@H](N)CC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisbzzo7003o19ddqxd7y3zg",
"routeId": "cmisbzzo7003m19ddrfuya06g",
"moleculeId": "j1xh54gufzdqlqte9smlzd7j",
"parentId": "cmisbzzo7003n19ddtacra954",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150011527A1;0880;1637220\",\"rsmi\":\"O[C:3](=[O:4])[C@@H:5]([CH2:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[NH:14][C:15](=[O:16])[O:17][CH2:18][CH:19]1[c:20]2[cH:21][cH:22][cH:23][cH:24][c:25]2-[c:26]2[c:27]1[cH:28][cH:29][cH:30][cH:31]2.[CH3:1][NH2:2]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][NH:2][C:3](=[O:4])[C@@H:5]([CH2:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[NH:14][C:15](=[O:16])[O:17][CH2:18][CH:19]1[c:20]2[cH:21][cH:22][cH:23][cH:24][c:25]2-[c:26]2[c:27]1[cH:28][cH:29][cH:30][cH:31]2\"}",
"molecule": {
"id": "j1xh54gufzdqlqte9smlzd7j",
"inchikey": "OFSQJDYZHLZVLJ-HXUWFJFHSA-N",
"smiles": "CNC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21"
},
"children": [
{
"id": "cmisbzzo7003p19ddh8bbtb11",
"routeId": "cmisbzzo7003m19ddrfuya06g",
"moleculeId": "dtb7nxyx02tzsspu9pq5tjuj",
"parentId": "cmisbzzo7003o19ddqxd7y3zg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dtb7nxyx02tzsspu9pq5tjuj",
"inchikey": "FODJWPHPWBKDON-LJQANCHMSA-N",
"smiles": "CC(C)(C)OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O"
},
"children": []
},
{
"id": "cmisbzzo8003q19ddc0uskcls",
"routeId": "cmisbzzo7003m19ddrfuya06g",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisbzzo7003o19ddqxd7y3zg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
}
]
}
]
}
}