Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)OCc1ccc(C=O)cc1
InChiKey
KUTMKNOUAVFJEA-UHFFFAOYSA-N
Route Content Hash
2324ce5b0a698f27aa6d5270d7c9fff17f350f7a01bc539e67f1b41e2c0b3bde
Route Signature
c8161b3c1c671b86205efa409a75ed828d6872e09cf0596d66d9883e7deaeeae
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": "cmisbzzpa006y19dd15pykqhl",
"signature": "c8161b3c1c671b86205efa409a75ed828d6872e09cf0596d66d9883e7deaeeae",
"contentHash": "2324ce5b0a698f27aa6d5270d7c9fff17f350f7a01bc539e67f1b41e2c0b3bde",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cpr0046a8dd1wwqpomv",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-08380",
"moleculeId": "pomt6c01ml5jm968udv3vqb6",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pomt6c01ml5jm968udv3vqb6",
"inchikey": "KUTMKNOUAVFJEA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1ccc(C=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzpb006z19dd6vr6pt20",
"routeId": "cmisbzzpa006y19dd15pykqhl",
"moleculeId": "pomt6c01ml5jm968udv3vqb6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090099195A1;0737;691225\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([CH:14]=[O:15])[cH:16][cH:17]1>CCOC(C)=O.CN(C)C=O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([CH:14]=[O:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "pomt6c01ml5jm968udv3vqb6",
"inchikey": "KUTMKNOUAVFJEA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1ccc(C=O)cc1"
},
"children": [
{
"id": "cmisbzzpb007019ddcb1tetzm",
"routeId": "cmisbzzpa006y19dd15pykqhl",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzzpb006z19dd6vr6pt20",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzzpb007119ddiy0kx1oc",
"routeId": "cmisbzzpa006y19dd15pykqhl",
"moleculeId": "ia44kz01203marsmxzupbo4h",
"parentId": "cmisbzzpb006z19dd6vr6pt20",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090099195A1;0601;691188\",\"rsmi\":\"CO[CH:2]([O:1]C)[c:3]1[cH:4][cH:5][c:6]([CH2:7][OH:8])[cH:9][cH:10]1>C1CCOC1.O=C(O)O.O=S(=O)(O)O.[Na+]>[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][OH:8])[cH:9][cH:10]1\"}",
"molecule": {
"id": "ia44kz01203marsmxzupbo4h",
"inchikey": "ZFHUHPNDGVGXMS-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(CO)cc1"
},
"children": [
{
"id": "cmisbzzpb007219ddwiev8f2t",
"routeId": "cmisbzzpa006y19dd15pykqhl",
"moleculeId": "oo4ownyvipu2fau5lks9peyb",
"parentId": "cmisbzzpb007119ddiy0kx1oc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oo4ownyvipu2fau5lks9peyb",
"inchikey": "QUWDMLYTJRQRRO-UHFFFAOYSA-N",
"smiles": "COC(OC)c1ccc(CO)cc1"
},
"children": []
}
]
}
]
}
}