Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2nc(-c3ccc(OC)c(F)c3)nc(C(=O)NC(CO)Cc3c[nH]c4cccnc34)c2c1
InChiKey
UGKXQLDRNCBBGQ-UHFFFAOYSA-N
Route Content Hash
3b37770959b86d46924e84ae5a1212a0a6d5b826df951aa49521fdbc37a5b4ad
Route Signature
63bd4d3c1fed57d5403d6e6ff4164518f12509081d62bd0cb788f0733b1b809b
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsv10067xvddip9l44v9",
"signature": "63bd4d3c1fed57d5403d6e6ff4164518f12509081d62bd0cb788f0733b1b809b",
"contentHash": "3b37770959b86d46924e84ae5a1212a0a6d5b826df951aa49521fdbc37a5b4ad",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzsv10066xvddmu0bi5nk",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-016/190",
"moleculeId": "vhty7xb99b6z7wgay8gl4gxe",
"routeLength": 5,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "vhty7xb99b6z7wgay8gl4gxe",
"inchikey": "UGKXQLDRNCBBGQ-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(-c3ccc(OC)c(F)c3)nc(C(=O)NC(CO)Cc3c[nH]c4cccnc34)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsv30068xvddxr57u57m",
"routeId": "cmisbzsv10067xvddip9l44v9",
"moleculeId": "vhty7xb99b6z7wgay8gl4gxe",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "vhty7xb99b6z7wgay8gl4gxe",
"inchikey": "UGKXQLDRNCBBGQ-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(-c3ccc(OC)c(F)c3)nc(C(=O)NC(CO)Cc3c[nH]c4cccnc34)c2c1"
},
"children": [
{
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"metadata": "{}",
"molecule": {
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},
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{
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"smiles": "COc1ccc(NC(=O)c2ccc(OC)c(F)c2)c(C(=O)C(=O)O)c1"
},
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{
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"molecule": {
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"smiles": "C1CCOC1"
},
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},
{
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"molecule": {
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"inchikey": "LOSBAHQDKBWMBY-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)Cl)cc1F"
},
"children": []
},
{
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"isLeaf": true,
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"metadata": null,
"molecule": {
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"inchikey": "DMHGXMPXHPOXBF-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(c1)C(=O)C(=O)N2"
},
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}
]
},
{
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"smiles": "N"
},
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}
]
},
{
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"smiles": "NC(CO)Cc1c[nH]c2cccnc12"
},
"children": [
{
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"smiles": "CC(=O)NC(CO)Cc1c[nH]c2cccnc12"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{}",
"molecule": {
"id": "ov9fh2bvvcvn8zr93b3klrqt",
"inchikey": "XZEUIBYTXAFXQZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cc1c[nH]c2cccnc12)NC(C)=O"
},
"children": [
{
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"moleculeId": "zeqkfsiodk3ebiwly97h9e9g",
"parentId": "cmisbzsv4006hxvddel0ltwfy",
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"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"inchikey": "APOKRKMDEUVZBO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cc1c[nH]c2cccnc12)(NC(C)=O)C(=O)OCC"
},
"children": [
{
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"molecule": {
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"smiles": "CCOC(=O)C(NC(C)=O)C(=O)OCC"
},
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},
{
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"smiles": "CN(C)Cc1c[nH]c2cccnc12"
},
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}
]
}
]
}
]
}
]
}
]
}
}