Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2C=O)c(OCc2ccccc2)c1
InChiKey
DPRHJJFWAIYBHJ-AZGAKELHSA-N
Route Content Hash
377f3c5e31757358ee832aae53aa2c18bf670f79ec1923f7dfa6fcaad2951db3
Route Signature
7f0850d27149adf5220a9ed384571da8339cd1a4ab2dc4ddd759100c78aeffc6
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": "cmisbzt40015oxvdd7oz7d17k",
"signature": "7f0850d27149adf5220a9ed384571da8339cd1a4ab2dc4ddd759100c78aeffc6",
"contentHash": "377f3c5e31757358ee832aae53aa2c18bf670f79ec1923f7dfa6fcaad2951db3",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzt3z015nxvddt55kptcx",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-098/190",
"moleculeId": "n32qagndr6mzgyz781zifvq0",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "n32qagndr6mzgyz781zifvq0",
"inchikey": "DPRHJJFWAIYBHJ-AZGAKELHSA-N",
"smiles": "CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2C=O)c(OCc2ccccc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt40015pxvddj6wda5we",
"routeId": "cmisbzt40015oxvdd7oz7d17k",
"moleculeId": "n32qagndr6mzgyz781zifvq0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "n32qagndr6mzgyz781zifvq0",
"inchikey": "DPRHJJFWAIYBHJ-AZGAKELHSA-N",
"smiles": "CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2C=O)c(OCc2ccccc2)c1"
},
"children": [
{
"id": "cmisbzt41015qxvddkmdz8du2",
"routeId": "cmisbzt40015oxvdd7oz7d17k",
"moleculeId": "n2rdlypw5t9ywgrrjligbjqn",
"parentId": "cmisbzt40015pxvddj6wda5we",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "n2rdlypw5t9ywgrrjligbjqn",
"inchikey": "KGMJYKHXEIOUFQ-UKILVPOCSA-N",
"smiles": "CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2)c(OCc2ccccc2)c1"
},
"children": [
{
"id": "cmisbzt41015sxvddlyxnpj3g",
"routeId": "cmisbzt40015oxvdd7oz7d17k",
"moleculeId": "el8ql0w9tcjqr6pvxq18hfkn",
"parentId": "cmisbzt41015qxvddkmdz8du2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "el8ql0w9tcjqr6pvxq18hfkn",
"inchikey": "ZDRJJMMNRDNDAA-AHKZPQOWSA-N",
"smiles": "CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2C(=O)OCC)c(OCc2ccccc2)c1"
},
"children": [
{
"id": "cmisbzt41015txvddl4tpkr0i",
"routeId": "cmisbzt40015oxvdd7oz7d17k",
"moleculeId": "b80ihi93a2mpknhthj9e1h4m",
"parentId": "cmisbzt41015sxvddlyxnpj3g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "b80ihi93a2mpknhthj9e1h4m",
"inchikey": "BJEHBLWVVSRLQX-UHFFFAOYSA-N",
"smiles": "CCCCCCC(C)(C)c1ccc(C2CC(=O)CCN2C(=O)OCC)c(OCc2ccccc2)c1"
},
"children": [
{
"id": "cmisbzt41015uxvddv73zkufz",
"routeId": "cmisbzt40015oxvdd7oz7d17k",
"moleculeId": "wl5d9q3e7zhq4grpj9099n7t",
"parentId": "cmisbzt41015txvddl4tpkr0i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wl5d9q3e7zhq4grpj9099n7t",
"inchikey": "GVFZTTDMOBMNCH-UHFFFAOYSA-N",
"smiles": "CCCCCCC(C)(C)c1ccc(Br)c(OCc2ccccc2)c1"
},
"children": []
},
{
"id": "cmisbzt41015vxvdd8ooelohn",
"routeId": "cmisbzt40015oxvdd7oz7d17k",
"moleculeId": "nqgn74zhemyoxkvfo6v985ml",
"parentId": "cmisbzt41015txvddl4tpkr0i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nqgn74zhemyoxkvfo6v985ml",
"inchikey": "OXDNIENYXPYYNI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1C=CC(=O)CC1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzt41015rxvddemozc106",
"routeId": "cmisbzt40015oxvdd7oz7d17k",
"moleculeId": "dyeojncnbz3zhmr7p10rfdd4",
"parentId": "cmisbzt40015pxvddj6wda5we",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dyeojncnbz3zhmr7p10rfdd4",
"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"children": []
}
]
}
}