Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CSc1csc(NC(=O)c2ccc(OC(C)=O)cc2)n1
InChiKey
TUZMEMORIHJCCK-UHFFFAOYSA-N
Route Content Hash
e0019d74605650048f04c41b2f980457105fd8082f9e9d125103cdf11ee4605e
Route Signature
bc02d762fb5cbbda2aba7b04df609bf5184a71703bac1e0550780a8af6a2791b
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": "cmisc0a0s00ih7qdd3qvn92kc",
"signature": "bc02d762fb5cbbda2aba7b04df609bf5184a71703bac1e0550780a8af6a2791b",
"contentHash": "e0019d74605650048f04c41b2f980457105fd8082f9e9d125103cdf11ee4605e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0a0s00ig7qddrxerb4yn",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06993",
"moleculeId": "md8hr8eo340o5fick1mq2sbq",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "md8hr8eo340o5fick1mq2sbq",
"inchikey": "TUZMEMORIHJCCK-UHFFFAOYSA-N",
"smiles": "CSc1csc(NC(=O)c2ccc(OC(C)=O)cc2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a0t00ii7qdd5di9xtky",
"routeId": "cmisc0a0s00ih7qdd3qvn92kc",
"moleculeId": "md8hr8eo340o5fick1mq2sbq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120122939A1;0246;1216708\",\"rsmi\":\"Cl[C:8](=[O:9])[c:10]1[cH:11][cH:12][c:13]([O:14][C:15]([CH3:16])=[O:17])[cH:18][cH:19]1.[CH3:1][S:2][c:3]1[cH:4][s:5][c:6]([NH2:7])[n:20]1>C1CCOC1.CCN(CC)CC>[CH3:1][S:2][c:3]1[cH:4][s:5][c:6]([NH:7][C:8](=[O:9])[c:10]2[cH:11][cH:12][c:13]([O:14][C:15]([CH3:16])=[O:17])[cH:18][cH:19]2)[n:20]1\"}",
"molecule": {
"id": "md8hr8eo340o5fick1mq2sbq",
"inchikey": "TUZMEMORIHJCCK-UHFFFAOYSA-N",
"smiles": "CSc1csc(NC(=O)c2ccc(OC(C)=O)cc2)n1"
},
"children": [
{
"id": "cmisc0a0t00ij7qdd9vvzmxyy",
"routeId": "cmisc0a0s00ih7qdd3qvn92kc",
"moleculeId": "tvdt2jvwdhgrs684kypfjmwq",
"parentId": "cmisc0a0t00ii7qdd5di9xtky",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120122939A1;0242;1216706\",\"rsmi\":\"O=S(Cl)[Cl:11].O[C:9]([c:8]1[cH:7][cH:6][c:5]([O:4][C:2]([CH3:1])=[O:3])[cH:13][cH:12]1)=[O:10]>Cc1ccccc1>[CH3:1][C:2](=[O:3])[O:4][c:5]1[cH:6][cH:7][c:8]([C:9](=[O:10])[Cl:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "tvdt2jvwdhgrs684kypfjmwq",
"inchikey": "CGEOYYBCLBIBLG-UHFFFAOYSA-N",
"smiles": "CC(=O)Oc1ccc(C(=O)Cl)cc1"
},
"children": [
{
"id": "cmisc0a0t00il7qddo1042obj",
"routeId": "cmisc0a0s00ih7qdd3qvn92kc",
"moleculeId": "pgciopy1njrkq8va9dpc1mqy",
"parentId": "cmisc0a0t00ij7qdd9vvzmxyy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pgciopy1njrkq8va9dpc1mqy",
"inchikey": "GDBUZIKSJGRBJP-UHFFFAOYSA-N",
"smiles": "CC(=O)Oc1ccc(C(=O)O)cc1"
},
"children": []
},
{
"id": "cmisc0a0u00im7qddnws3irj8",
"routeId": "cmisc0a0s00ih7qdd3qvn92kc",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0a0t00ij7qdd9vvzmxyy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc0a0t00ik7qddiu8e41bu",
"routeId": "cmisc0a0s00ih7qdd3qvn92kc",
"moleculeId": "tjrjdg4vtt5m01a5m8z2tz76",
"parentId": "cmisc0a0t00ii7qdd5di9xtky",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tjrjdg4vtt5m01a5m8z2tz76",
"inchikey": "DUZWLKVWPUNZID-UHFFFAOYSA-N",
"smiles": "CSc1csc(N)n1"
},
"children": []
}
]
}
}