Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc([C@H]4CC[C@H](N5CCN(C)CC5)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC
InChiKey
HZOFIHCVZSUCBZ-DIVCQZSQSA-N
Route Content Hash
d0f902607281671c5649722a797d6a0fe099994dcbd78f59fb7fefc705c8f4e1
Route Signature
0213586e1655355ef9bf894fefd60d47891bae35d891fa22d43b20be80f670a1
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": "cmisbzt2u010yxvddt22d7t3r",
"signature": "0213586e1655355ef9bf894fefd60d47891bae35d891fa22d43b20be80f670a1",
"contentHash": "d0f902607281671c5649722a797d6a0fe099994dcbd78f59fb7fefc705c8f4e1",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzt2t010xxvddby7swzyh",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-088/190",
"moleculeId": "r67ez8965x94rtay2e2fx5ek",
"routeLength": 5,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "r67ez8965x94rtay2e2fx5ek",
"inchikey": "HZOFIHCVZSUCBZ-DIVCQZSQSA-N",
"smiles": "CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc([C@H]4CC[C@H](N5CCN(C)CC5)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "r67ez8965x94rtay2e2fx5ek",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "HZOFIHCVZSUCBZ-DIVCQZSQSA-N",
"smiles": "CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc([C@H]4CC[C@H](N5CCN(C)CC5)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)OCC"
},
"children": [
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"smiles": "CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)c(OC)c1)OCC"
},
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},
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{
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},
{
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]
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{
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{
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"smiles": "CN1CCNCC1"
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{
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"smiles": "CN1Cc2c(C3CCC(=O)CC3)ccc(N)c2C1=O"
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{
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]
}
]
}
}