Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOP(=O)(CCCCCOS(=O)(=O)c1ccc(C)cc1)OCC
InChiKey
SCKQTSVKDHNVAA-UHFFFAOYSA-N
Route Content Hash
058c47969fb7a8b3a68b9994b18586e3b142c2201bcf64a4894d1ff159f0f461
Route Signature
6da0998baacbe74825da45e71282863e0d5abe626ea77aec51c19c39cf9118e9
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzxj011219ddf4nh1wph",
"signature": "6da0998baacbe74825da45e71282863e0d5abe626ea77aec51c19c39cf9118e9",
"contentHash": "058c47969fb7a8b3a68b9994b18586e3b142c2201bcf64a4894d1ff159f0f461",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cva00o1a8dd1otcdu6t",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05247",
"moleculeId": "m3ixhmrr4gi46ezo6p0ad1it",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "m3ixhmrr4gi46ezo6p0ad1it",
"inchikey": "SCKQTSVKDHNVAA-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(CCCCCOS(=O)(=O)c1ccc(C)cc1)OCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzxk011319ddzki8ndu3",
"routeId": "cmisbzzxj011219ddf4nh1wph",
"moleculeId": "m3ixhmrr4gi46ezo6p0ad1it",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05728686;;401040\",\"rsmi\":\"Cl[S:12](=[O:13])(=[O:14])[c:15]1[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]1.[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][OH:11])[O:22][CH2:23][CH3:24]>c1ccncc1>[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][S:12](=[O:13])(=[O:14])[c:15]1[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]1)[O:22][CH2:23][CH3:24]\"}",
"molecule": {
"id": "m3ixhmrr4gi46ezo6p0ad1it",
"inchikey": "SCKQTSVKDHNVAA-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(CCCCCOS(=O)(=O)c1ccc(C)cc1)OCC"
},
"children": [
{
"id": "cmisbzzxk011419dd6lh1jmjm",
"routeId": "cmisbzzxj011219ddf4nh1wph",
"moleculeId": "p63vjm0wa5z5t9dz85vo41bp",
"parentId": "cmisbzzxk011319ddzki8ndu3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05728686;;401042\",\"rsmi\":\"CC(=O)[O:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][P:4]([O:3][CH2:2][CH3:1])(=[O:5])[O:12][CH2:13][CH3:14]>CO.O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][OH:11])[O:12][CH2:13][CH3:14]\"}",
"molecule": {
"id": "p63vjm0wa5z5t9dz85vo41bp",
"inchikey": "HASTWZYKQYCDQO-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(CCCCCO)OCC"
},
"children": [
{
"id": "cmisbzzxk011619ddqn5ozmgm",
"routeId": "cmisbzzxj011219ddf4nh1wph",
"moleculeId": "usthqakhrd2p7ikif04mdiea",
"parentId": "cmisbzzxk011419dd6lh1jmjm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05728686;;401041\",\"rsmi\":\"Br[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][C:12]([CH3:13])=[O:14].CC[O:5][P:4]([O:3][CH2:2][CH3:1])[O:15][CH2:16][CH3:17]>>[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][C:12]([CH3:13])=[O:14])[O:15][CH2:16][CH3:17]\"}",
"molecule": {
"id": "usthqakhrd2p7ikif04mdiea",
"inchikey": "TWAHDPPAQFSWEF-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(CCCCCOC(C)=O)OCC"
},
"children": [
{
"id": "cmisbzzxk011719ddax0t2an4",
"routeId": "cmisbzzxj011219ddf4nh1wph",
"moleculeId": "oeerscdl588au2g5ik3ryxvh",
"parentId": "cmisbzzxk011619ddqn5ozmgm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oeerscdl588au2g5ik3ryxvh",
"inchikey": "JIHJLQWUVZUKCH-UHFFFAOYSA-N",
"smiles": "CC(=O)OCCCCCBr"
},
"children": []
},
{
"id": "cmisbzzxk011819dd1inyzdqv",
"routeId": "cmisbzzxj011219ddf4nh1wph",
"moleculeId": "qdf1wg14py4uiqnx9y0w7m3j",
"parentId": "cmisbzzxk011619ddqn5ozmgm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qdf1wg14py4uiqnx9y0w7m3j",
"inchikey": "BDZBKCUKTQZUTL-UHFFFAOYSA-N",
"smiles": "CCOP(OCC)OCC"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzxk011519ddfv1jicuj",
"routeId": "cmisbzzxj011219ddf4nh1wph",
"moleculeId": "s7gwgfkxy5fx0fhiv5o2l85y",
"parentId": "cmisbzzxk011319ddzki8ndu3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s7gwgfkxy5fx0fhiv5o2l85y",
"inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
},
"children": []
}
]
}
}