Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1ccccc1-n1c(CC)nc2ccccc2c1=O
InChiKey
WPKZSCOZRNRQRM-UHFFFAOYSA-N
Route Content Hash
48c637bbe9f37fd99f26b69eec4aecdcbe9394a2c417d1a1e480c48714a36673
Route Signature
983786f11b9c31c83c2e8ea8c33b8065f2e8ccc1df1125b69e09b848d99ac93d
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cws00tpa8dd1d9edbpc",
"signature": "3f73094cc40c2d6611ace567329cee8a956d205d91b24ba857b7a066e18366fb",
"contentHash": "c7532670d4678e04244cec1fda26af6d91880272732ff0fc74e1ceb8244737b1",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cwr00tma8ddnt02r1en",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09132",
"moleculeId": "r2kan854ae7s6784u4ci8fp1",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "r2kan854ae7s6784u4ci8fp1",
"inchikey": "WPKZSCOZRNRQRM-UHFFFAOYSA-N",
"smiles": "CCOc1ccccc1-n1c(CC)nc2ccccc2c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0cws00tqa8ddkn129dip",
"routeId": "cmisc0cws00tpa8dd1d9edbpc",
"moleculeId": "r2kan854ae7s6784u4ci8fp1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080299076A1;0318;638916\",\"rsmi\":\"[CH3:1][CH2:2][O:3][c:4]1[c:5]([NH2:6])[cH:19][cH:20][cH:21][cH:22]1.o1[c:7](=[O:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[n:15][c:16]1[CH2:17][CH3:18]>ClC(Cl)Cl>[CH3:1][CH2:2][O:3][c:4]1[c:5](-[n:6]2[c:7](=[O:8])[c:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[n:15][c:16]2[CH2:17][CH3:18])[cH:19][cH:20][cH:21][cH:22]1\"}",
"molecule": {
"id": "r2kan854ae7s6784u4ci8fp1",
"inchikey": "WPKZSCOZRNRQRM-UHFFFAOYSA-N",
"smiles": "CCOc1ccccc1-n1c(CC)nc2ccccc2c1=O"
},
"children": [
{
"id": "cmisc0cws00tra8ddti9ff9fa",
"routeId": "cmisc0cws00tpa8dd1d9edbpc",
"moleculeId": "gjv67d6g1l7m4zq9m5il6c20",
"parentId": "cmisc0cws00tqa8ddkn129dip",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gjv67d6g1l7m4zq9m5il6c20",
"inchikey": "ULHFFAFDSSHFDA-UHFFFAOYSA-N",
"smiles": "CCOc1ccccc1N"
},
"children": []
},
{
"id": "cmisc0cwt00tsa8ddgfey4jnx",
"routeId": "cmisc0cws00tpa8dd1d9edbpc",
"moleculeId": "a2cpc1w22dikusqkwsr8bdxx",
"parentId": "cmisc0cws00tqa8ddkn129dip",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a2cpc1w22dikusqkwsr8bdxx",
"inchikey": "FSLNYVWFIGYFSY-UHFFFAOYSA-N",
"smiles": "CCc1nc2ccccc2c(=O)o1"
},
"children": []
}
]
}
}