Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)[C@H](O)CC1CCCC1
InChiKey
GWTJBKFLOXKLBT-MRVPVSSYSA-N
Route Content Hash
3c2160c793691f54da3f30cb8bfa4928f8c182c7c1c93a00b24e2b4abe689abb
Route Signature
99473fd9e61ebe3216988bbabf84701244991f564224da562ef55847553d4eea
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": "cmisbzzo8003t19dd3w3gaoua",
"signature": "99473fd9e61ebe3216988bbabf84701244991f564224da562ef55847553d4eea",
"contentHash": "3c2160c793691f54da3f30cb8bfa4928f8c182c7c1c93a00b24e2b4abe689abb",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzo8003s19dd7bjcmw6q",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08529",
"moleculeId": "w0n8igpa0na2350yb26pm8jt",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "w0n8igpa0na2350yb26pm8jt",
"inchikey": "GWTJBKFLOXKLBT-MRVPVSSYSA-N",
"smiles": "COC(=O)[C@H](O)CC1CCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzo9003u19ddcwxy0n55",
"routeId": "cmisbzzo8003t19dd3w3gaoua",
"moleculeId": "w0n8igpa0na2350yb26pm8jt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110130365A1;0134;1061605\",\"rsmi\":\"O[C:3](=[O:4])[C@H:5]([OH:6])[CH2:7][CH:8]1[CH2:9][CH2:10][CH2:11][CH2:12]1.[CH3:1][OH:2]>O=S(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([OH:6])[CH2:7][CH:8]1[CH2:9][CH2:10][CH2:11][CH2:12]1\"}",
"molecule": {
"id": "w0n8igpa0na2350yb26pm8jt",
"inchikey": "GWTJBKFLOXKLBT-MRVPVSSYSA-N",
"smiles": "COC(=O)[C@H](O)CC1CCCC1"
},
"children": [
{
"id": "cmisbzzo9003v19ddxxvdpj0j",
"routeId": "cmisbzzo8003t19dd3w3gaoua",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisbzzo9003u19ddcwxy0n55",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisbzzo9003w19ddf1hn7qat",
"routeId": "cmisbzzo8003t19dd3w3gaoua",
"moleculeId": "qp7kc934igzgmi6y2nveto2n",
"parentId": "cmisbzzo9003u19ddcwxy0n55",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110130365A1;0132;1061604\",\"rsmi\":\"N[C@@H:4]([C:2](=[O:1])[OH:3])[CH2:6][CH:7]1[CH2:8][CH2:9][CH2:10][CH2:11]1.[OH2:5]>O=NO.O=S(=O)(O)O.[Na+]>[O:1]=[C:2]([OH:3])[C@H:4]([OH:5])[CH2:6][CH:7]1[CH2:8][CH2:9][CH2:10][CH2:11]1\"}",
"molecule": {
"id": "qp7kc934igzgmi6y2nveto2n",
"inchikey": "JYUQCNGBJBUVGK-SSDOTTSWSA-N",
"smiles": "O=C(O)[C@H](O)CC1CCCC1"
},
"children": [
{
"id": "cmisbzzo9003x19ddh2ri60kv",
"routeId": "cmisbzzo8003t19dd3w3gaoua",
"moleculeId": "l29z04gb0bn42whf7sokfvpg",
"parentId": "cmisbzzo9003w19ddf1hn7qat",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l29z04gb0bn42whf7sokfvpg",
"inchikey": "KDYAKYRBGLKMAK-SSDOTTSWSA-N",
"smiles": "N[C@H](CC1CCCC1)C(=O)O"
},
"children": []
},
{
"id": "cmisbzzo9003y19dd5f64hrlh",
"routeId": "cmisbzzo8003t19dd3w3gaoua",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbzzo9003w19ddf1hn7qat",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
}
]
}
}