Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)[C@H]1[C@H](c2ccc3c(c2)OC(F)(F)O3)C1(C)C
InChiKey
JNBMPWZFAUQERI-NWDGAFQWSA-N
Route Content Hash
eba5912e8d568d4453c01f99557093982889f076a97e112193684c0ea112da9b
Route Signature
9699310e49788c753a734336dce5f8e5be850c6578b0c370005bd8a4c405997b
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbztaa01zmxvdd3nmyo3wr",
"signature": "9699310e49788c753a734336dce5f8e5be850c6578b0c370005bd8a4c405997b",
"contentHash": "eba5912e8d568d4453c01f99557093982889f076a97e112193684c0ea112da9b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzta901zlxvddcnfa0xkv",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-166/190",
"moleculeId": "zb9rc9szcm8hznd8fc8aplls",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "zb9rc9szcm8hznd8fc8aplls",
"inchikey": "JNBMPWZFAUQERI-NWDGAFQWSA-N",
"smiles": "CCOC(=O)[C@H]1[C@H](c2ccc3c(c2)OC(F)(F)O3)C1(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbztaa01znxvdd163oxxi3",
"routeId": "cmisbztaa01zmxvdd3nmyo3wr",
"moleculeId": "zb9rc9szcm8hznd8fc8aplls",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "zb9rc9szcm8hznd8fc8aplls",
"inchikey": "JNBMPWZFAUQERI-NWDGAFQWSA-N",
"smiles": "CCOC(=O)[C@H]1[C@H](c2ccc3c(c2)OC(F)(F)O3)C1(C)C"
},
"children": [
{
"id": "cmisbztaa01zoxvddp4xuzn4u",
"routeId": "cmisbztaa01zmxvdd3nmyo3wr",
"moleculeId": "evtjbxlk7q3xi1j0w4dis9sf",
"parentId": "cmisbztaa01znxvdd163oxxi3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evtjbxlk7q3xi1j0w4dis9sf",
"inchikey": "PXIMQGSMXJFQOF-UHFFFAOYSA-N",
"smiles": "CC(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": []
},
{
"id": "cmisbztaa01zpxvddmmtcagxd",
"routeId": "cmisbztaa01zmxvdd3nmyo3wr",
"moleculeId": "i2x2wqjw2qxoprv3hfg9lag5",
"parentId": "cmisbztaa01znxvdd163oxxi3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "i2x2wqjw2qxoprv3hfg9lag5",
"inchikey": "AKEFQCRKRHTHFR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C=Cc1ccc2c(c1)OC(F)(F)O2"
},
"children": [
{
"id": "cmisbztaa01zqxvddjn3rh3bo",
"routeId": "cmisbztaa01zmxvdd3nmyo3wr",
"moleculeId": "bjnmq94mdkengc2lo8b9mibs",
"parentId": "cmisbztaa01zpxvddmmtcagxd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bjnmq94mdkengc2lo8b9mibs",
"inchikey": "HGINADPHJQTSKN-UHFFFAOYSA-M",
"smiles": "CCOC(=O)CC(=O)[O-]"
},
"children": []
},
{
"id": "cmisbztab01zrxvdd98wp1ia9",
"routeId": "cmisbztaa01zmxvdd3nmyo3wr",
"moleculeId": "dikpq2iofl6hmjq738ny7p4n",
"parentId": "cmisbztaa01zpxvddmmtcagxd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dikpq2iofl6hmjq738ny7p4n",
"inchikey": "GGERGLKEDUUSAP-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc2c(c1)OC(F)(F)O2"
},
"children": []
}
]
}
]
}
}