Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1ccc2c(c1)C=CC(=CCl)CO2
InChiKey
PXVCMOXMOGSJLC-UHFFFAOYSA-N
Route Content Hash
076ec86564cca954e5873034b0fd5e69d17272664593071896ff3de8c1aff5e2
Route Signature
15457097799967740aa9e096de6396b03d341b4ce8f987a8b6e94e0859c84b27
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt2q010jxvdd7cvpbfvx",
"signature": "15457097799967740aa9e096de6396b03d341b4ce8f987a8b6e94e0859c84b27",
"contentHash": "076ec86564cca954e5873034b0fd5e69d17272664593071896ff3de8c1aff5e2",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzt2q010ixvddq94kpx76",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-087/190",
"moleculeId": "gisuphlo3hsosci13ye92x7v",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "gisuphlo3hsosci13ye92x7v",
"inchikey": "PXVCMOXMOGSJLC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)C=CC(=CCl)CO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbzt2q010jxvdd7cvpbfvx",
"moleculeId": "gisuphlo3hsosci13ye92x7v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "PXVCMOXMOGSJLC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)C=CC(=CCl)CO2"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"smiles": "COC(=O)c1ccc2c(c1)C=CC(=O)CO2"
},
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"smiles": "COC(=O)c1ccc2c(c1)C=CC(O)(CO)CO2"
},
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"smiles": "C=C1C=Cc2cc(C(=O)OC)ccc2OC1"
},
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},
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{
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"smiles": "C=C(CCl)COc1ccc(C(=O)OC)cc1C=O"
},
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{
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{
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{
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"molecule": {
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"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-M",
"smiles": "[I-]"
},
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}
]
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]
},
{
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"molecule": {
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"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
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},
{
"id": "cmisbzt2s010qxvdd7qljs4xz",
"routeId": "cmisbzt2q010jxvdd7cvpbfvx",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
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"molecule": {
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"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzt2r010mxvddxywiqn19",
"routeId": "cmisbzt2q010jxvdd7cvpbfvx",
"moleculeId": "wswuxsukfnnpl65rc1rj0npb",
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"molecule": {
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"inchikey": "JRICKEFXPGZPFZ-UHFFFAOYSA-N",
"smiles": "ClC[P+](c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": []
}
]
}
}