Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1oc(=O)nc1/C(=N\OCc1cccc(NC(=O)OCCc2ccccc2)n1)c1ccccc1
InChiKey
QPXYENLKMYSIBH-IADYIPOJSA-N
Route Content Hash
71c47ccccf882f98bb8a270a98a8aeaf53161e7462da4a6bfe28c03ee4b7406c
Route Signature
59855b3c269a752988433488d5737da5de82829d55d8009f8c3de4b96d630c42
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsyy00kwxvdd5k16lej6",
"signature": "59855b3c269a752988433488d5737da5de82829d55d8009f8c3de4b96d630c42",
"contentHash": "71c47ccccf882f98bb8a270a98a8aeaf53161e7462da4a6bfe28c03ee4b7406c",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzsyy00kvxvddafyebjl8",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-049/190",
"moleculeId": "km4ciixmfl1dqg242lthx74i",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "km4ciixmfl1dqg242lthx74i",
"inchikey": "QPXYENLKMYSIBH-IADYIPOJSA-N",
"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(NC(=O)OCCc2ccccc2)n1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsz000kxxvddhwvnrnul",
"routeId": "cmisbzsyy00kwxvdd5k16lej6",
"moleculeId": "km4ciixmfl1dqg242lthx74i",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "QPXYENLKMYSIBH-IADYIPOJSA-N",
"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(NC(=O)OCCc2ccccc2)n1)c1ccccc1"
},
"children": [
{
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"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(N)n1)c1ccccc1"
},
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{
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"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1"
},
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{
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"smiles": "CN(O)C(=N)/C(=N\\OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1"
},
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{
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)Nc1cccc(CO/N=C(\\C#N)c2ccccc2)n1"
},
"children": [
{
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)Nc1cccc(CCl)n1"
},
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},
{
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}
]
},
{
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"molecule": {
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"inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N",
"smiles": "CC(C)O"
},
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},
{
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"molecule": {
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"smiles": "CNO"
},
"children": []
},
{
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"reactionHash": null,
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"molecule": {
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"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-L",
"smiles": "O=C([O-])[O-]"
},
"children": []
}
]
},
{
"id": "cmisbzsz000l2xvddml2hn33v",
"routeId": "cmisbzsyy00kwxvdd5k16lej6",
"moleculeId": "yvng3agfpklq6vokgqad9bx1",
"parentId": "cmisbzsz000l0xvdd6268b72b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yvng3agfpklq6vokgqad9bx1",
"inchikey": "PFKFTWBEEFSNDU-UHFFFAOYSA-N",
"smiles": "O=C(n1ccnc1)n1ccnc1"
},
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}
]
}
]
},
{
"id": "cmisbzsz000kzxvddz1n778ov",
"routeId": "cmisbzsyy00kwxvdd5k16lej6",
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"molecule": {
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"inchikey": "DKULSTMKCYRQCP-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCCc1ccccc1"
},
"children": []
}
]
}
}