Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1oc(=O)nc1/C(=N\OCc1cccc(N)n1)c1ccccc1
InChiKey
ITOKCSNVPHJCHQ-ZHZULCJRSA-N
Route Content Hash
ac8d185fae97de0bf025a257dbae262d02b8d38db90555ec9cfa9acc14b14c56
Route Signature
c89857606b582d5854701c29404bf175b9eb6a7d571973420418f75795507a46
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt5r01daxvddubqed5io",
"signature": "c89857606b582d5854701c29404bf175b9eb6a7d571973420418f75795507a46",
"contentHash": "ac8d185fae97de0bf025a257dbae262d02b8d38db90555ec9cfa9acc14b14c56",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzt5r01d9xvdd5x5o6oos",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-117/190",
"moleculeId": "qwfqalxpdtl9ogs9lns3artw",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "qwfqalxpdtl9ogs9lns3artw",
"inchikey": "ITOKCSNVPHJCHQ-ZHZULCJRSA-N",
"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(N)n1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt5s01dbxvdd7mv3dv2o",
"routeId": "cmisbzt5r01daxvddubqed5io",
"moleculeId": "qwfqalxpdtl9ogs9lns3artw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "ITOKCSNVPHJCHQ-ZHZULCJRSA-N",
"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(N)n1)c1ccccc1"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{}",
"molecule": {
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"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1"
},
"children": [
{
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"metadata": "{}",
"molecule": {
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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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"smiles": "CC(C)(C)OC(=O)Nc1cccc(CO/N=C(\\C#N)c2ccccc2)n1"
},
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{
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)Nc1cccc(CCl)n1"
},
"children": []
},
{
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"molecule": {
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"smiles": "N#C/C(=N\\O)c1ccccc1"
},
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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"
},
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},
{
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"moleculeId": "ys07po5grju8gue9vbw38kci",
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"molecule": {
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"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-L",
"smiles": "O=C([O-])[O-]"
},
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}
]
},
{
"id": "cmisbzt5s01dexvddox2odhni",
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"parentId": "cmisbzt5s01dcxvddnzr1rrh6",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "PFKFTWBEEFSNDU-UHFFFAOYSA-N",
"smiles": "O=C(n1ccnc1)n1ccnc1"
},
"children": []
}
]
}
]
}
}