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 Signature
7f0850d27149adf5220a9ed384571da8339cd1a4ab2dc4ddd759100c78aeffc6
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt40015oxvdd7oz7d17k",
"signature": "7f0850d27149adf5220a9ed384571da8339cd1a4ab2dc4ddd759100c78aeffc6",
"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,
"reactionStepId": "hof2kywsf9u78icxihpbm7dp",
"isLeaf": false,
"molecule": {
"id": "n32qagndr6mzgyz781zifvq0",
"inchikey": "DPRHJJFWAIYBHJ-AZGAKELHSA-N",
"smiles": "CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2C=O)c(OCc2ccccc2)c1"
},
"reactionStep": {
"id": "hof2kywsf9u78icxihpbm7dp",
"reactionHash": "db0ae31f668e9d9cf0c5d0292d522aa62e331c22926a024e6c3ae0a54db30194",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt41015qxvddkmdz8du2",
"routeId": "cmisbzt40015oxvdd7oz7d17k",
"moleculeId": "n2rdlypw5t9ywgrrjligbjqn",
"parentId": "cmisbzt40015pxvddj6wda5we",
"reactionStepId": "bk69yoou07l17h1vji0pqmz4",
"isLeaf": false,
"molecule": {
"id": "n2rdlypw5t9ywgrrjligbjqn",
"inchikey": "KGMJYKHXEIOUFQ-UKILVPOCSA-N",
"smiles": "CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2)c(OCc2ccccc2)c1"
},
"reactionStep": {
"id": "bk69yoou07l17h1vji0pqmz4",
"reactionHash": "b9ce0c8069cf3da21e8b4b5bb06fa8327aa1669cec0a5dca83bf7848e801c576",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt41015sxvddlyxnpj3g",
"routeId": "cmisbzt40015oxvdd7oz7d17k",
"moleculeId": "el8ql0w9tcjqr6pvxq18hfkn",
"parentId": "cmisbzt41015qxvddkmdz8du2",
"reactionStepId": "nc46vtwzkhr6k6rwce7gpyym",
"isLeaf": false,
"molecule": {
"id": "el8ql0w9tcjqr6pvxq18hfkn",
"inchikey": "ZDRJJMMNRDNDAA-AHKZPQOWSA-N",
"smiles": "CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2C(=O)OCC)c(OCc2ccccc2)c1"
},
"reactionStep": {
"id": "nc46vtwzkhr6k6rwce7gpyym",
"reactionHash": "282e89ad6e8cbfe59d8b3cb01f0dbbb6f37aa92dc8f4dbfe4f9e8f7d1c330e54",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt41015txvddl4tpkr0i",
"routeId": "cmisbzt40015oxvdd7oz7d17k",
"moleculeId": "b80ihi93a2mpknhthj9e1h4m",
"parentId": "cmisbzt41015sxvddlyxnpj3g",
"reactionStepId": "led157zg28n1z3iumzs45zdr",
"isLeaf": false,
"molecule": {
"id": "b80ihi93a2mpknhthj9e1h4m",
"inchikey": "BJEHBLWVVSRLQX-UHFFFAOYSA-N",
"smiles": "CCCCCCC(C)(C)c1ccc(C2CC(=O)CCN2C(=O)OCC)c(OCc2ccccc2)c1"
},
"reactionStep": {
"id": "led157zg28n1z3iumzs45zdr",
"reactionHash": "50b4906766e3873dd01e1a91ae124685e34827ecd3f76b64ee7cba5ad6fa462d",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt41015uxvddv73zkufz",
"routeId": "cmisbzt40015oxvdd7oz7d17k",
"moleculeId": "wl5d9q3e7zhq4grpj9099n7t",
"parentId": "cmisbzt41015txvddl4tpkr0i",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wl5d9q3e7zhq4grpj9099n7t",
"inchikey": "GVFZTTDMOBMNCH-UHFFFAOYSA-N",
"smiles": "CCCCCCC(C)(C)c1ccc(Br)c(OCc2ccccc2)c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt41015vxvdd8ooelohn",
"routeId": "cmisbzt40015oxvdd7oz7d17k",
"moleculeId": "nqgn74zhemyoxkvfo6v985ml",
"parentId": "cmisbzt41015txvddl4tpkr0i",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "nqgn74zhemyoxkvfo6v985ml",
"inchikey": "OXDNIENYXPYYNI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1C=CC(=O)CC1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzt41015rxvddemozc106",
"routeId": "cmisbzt40015oxvdd7oz7d17k",
"moleculeId": "dyeojncnbz3zhmr7p10rfdd4",
"parentId": "cmisbzt40015pxvddj6wda5we",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dyeojncnbz3zhmr7p10rfdd4",
"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"reactionStep": null,
"children": []
}
]
}
}