Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1ccc(Cl)cc1)Nc1ccccc1NS(=O)(=O)c1ccccc1
InChiKey
KXIVJXKKCUAAFL-UHFFFAOYSA-N
Route Content Hash
dca7c8ab67be63ca2feaaf6942d6f2a36f1d191542921805e352f6f05aa1c1dc
Route Signature
bff4acd3c88d5ef86ff877a06f8a5072d3df037e094d0dc3a914aefe2b5fcbaa
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": "cmisbzzqc00aw19ddzzr7wf1l",
"signature": "bff4acd3c88d5ef86ff877a06f8a5072d3df037e094d0dc3a914aefe2b5fcbaa",
"contentHash": "dca7c8ab67be63ca2feaaf6942d6f2a36f1d191542921805e352f6f05aa1c1dc",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cqm0073a8dds2upqk6k",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05635",
"moleculeId": "lmghd5aco1g20dzfbtjy0uo9",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lmghd5aco1g20dzfbtjy0uo9",
"inchikey": "KXIVJXKKCUAAFL-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(Cl)cc1)Nc1ccccc1NS(=O)(=O)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzqc00ax19ddsj4zkboz",
"routeId": "cmisbzzqc00aw19ddzzr7wf1l",
"moleculeId": "lmghd5aco1g20dzfbtjy0uo9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150284321A1;0172;1762915\",\"rsmi\":\"Cl[S:15](=[O:16])(=[O:17])[c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1.[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]([Cl:8])[cH:9][cH:10]1)[NH:11][c:12]1[c:13]([NH2:14])[cH:24][cH:25][cH:26][cH:27]1>CCN(CC)CC.CCOC(C)=O>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]([Cl:8])[cH:9][cH:10]1)[NH:11][c:12]1[c:13]([NH:14][S:15](=[O:16])(=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[cH:24][cH:25][cH:26][cH:27]1\"}",
"molecule": {
"id": "lmghd5aco1g20dzfbtjy0uo9",
"inchikey": "KXIVJXKKCUAAFL-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(Cl)cc1)Nc1ccccc1NS(=O)(=O)c1ccccc1"
},
"children": [
{
"id": "cmisbzzqc00ay19ddcfrhc2pl",
"routeId": "cmisbzzqc00aw19ddzzr7wf1l",
"moleculeId": "wrct10e1xzm3xtrbrki8i8ea",
"parentId": "cmisbzzqc00ax19ddsj4zkboz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150284321A1;0165;1762911\",\"rsmi\":\"[C:5](=[O:6])=[N:7][c:8]1[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]1.[NH2:1][c:2]1[c:3]([NH2:4])[cH:15][cH:16][cH:17][cH:18]1>ClCCl>[NH2:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[NH:7][c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[cH:15][cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "wrct10e1xzm3xtrbrki8i8ea",
"inchikey": "WFWSVEMOJVBXCI-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1NC(=O)Nc1ccc(Cl)cc1"
},
"children": [
{
"id": "cmisbzzqd00b019dd6mvyl7bu",
"routeId": "cmisbzzqc00aw19ddzzr7wf1l",
"moleculeId": "qn0sfhj5few2q6p4nvgl7ky6",
"parentId": "cmisbzzqc00ay19ddcfrhc2pl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qn0sfhj5few2q6p4nvgl7ky6",
"inchikey": "GEYOCULIXLDCMW-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1N"
},
"children": []
},
{
"id": "cmisbzzqd00b119ddwrl37y41",
"routeId": "cmisbzzqc00aw19ddzzr7wf1l",
"moleculeId": "s4yoknp5crbcbnc3tuln3yp9",
"parentId": "cmisbzzqc00ay19ddcfrhc2pl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s4yoknp5crbcbnc3tuln3yp9",
"inchikey": "ADAKRBAJFHTIEW-UHFFFAOYSA-N",
"smiles": "O=C=Nc1ccc(Cl)cc1"
},
"children": []
}
]
},
{
"id": "cmisbzzqc00az19ddas1oda6d",
"routeId": "cmisbzzqc00aw19ddzzr7wf1l",
"moleculeId": "hwi42jl6mj55r02m3fwao26w",
"parentId": "cmisbzzqc00ax19ddsj4zkboz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hwi42jl6mj55r02m3fwao26w",
"inchikey": "CSKNSYBAZOQPLR-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccccc1"
},
"children": []
}
]
}
}