Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1nc(-c2ccccc2F)c2ccsc2n1
InChiKey
CWQXPWBUNIJUDB-UHFFFAOYSA-N
Route Signature
e9037567a61dca4e961956859cb99f154b87a711613578b304492f13b20017be
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_4763ab485d69acd76188baca",
"signature": "e9037567a61dca4e961956859cb99f154b87a711613578b304492f13b20017be",
"contentHash": "70973ec964b70050e2f41de8e468080e6a0f8877f071f371446188f5eed237c3",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_8faef5e18f4047f20ad5fa9e",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08637",
"moleculeId": "sa_2479c0b7088b51cbd18c6664",
"smiles": "COc1nc(-c2ccccc2F)c2ccsc2n1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2479c0b7088b51cbd18c6664",
"inchikey": "CWQXPWBUNIJUDB-UHFFFAOYSA-N",
"smiles": "COc1nc(-c2ccccc2F)c2ccsc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8638",
"routeId": "sa_4763ab485d69acd76188baca",
"moleculeId": "sa_2479c0b7088b51cbd18c6664",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2479c0b7088b51cbd18c6664",
"inchikey": "CWQXPWBUNIJUDB-UHFFFAOYSA-N",
"smiles": "COc1nc(-c2ccccc2F)c2ccsc2n1"
},
"smiles": "COc1nc(-c2ccccc2F)c2ccsc2n1",
"reactionStepId": "sa_54a5ab214d4f5576a7f75758",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US03957783;;7120\",\"rsmi\":\"I[CH3:1].[O:2]=[c:3]1[nH:4][c:5]2[c:6]([cH:7][cH:8][s:9]2)[c:10](-[c:11]2[c:12]([F:13])[cH:14][cH:15][cH:16][cH:17]2)[n:18]1>CN(C)C=O.O.[HH].[Na+]>[CH3:1][O:2][c:3]1[n:4][c:5]2[c:6]([cH:7][cH:8][s:9]2)[c:10](-[c:11]2[c:12]([F:13])[cH:14][cH:15][cH:16][cH:17]2)[n:18]1\"},\"mapped_reaction_smiles\":\"I[CH3:1].[O:2]=[c:3]1[nH:4][c:5]2[c:6]([cH:7][cH:8][s:9]2)[c:10](-[c:11]2[c:12]([F:13])[cH:14][cH:15][cH:16][cH:17]2)[n:18]1>CN(C)C=O.O.[HH].[Na+]>[CH3:1][O:2][c:3]1[n:4][c:5]2[c:6]([cH:7][cH:8][s:9]2)[c:10](-[c:11]2[c:12]([F:13])[cH:14][cH:15][cH:16][cH:17]2)[n:18]1\"}",
"reactionStep": {
"id": "sa_54a5ab214d4f5576a7f75758",
"reactionHash": "2d62e17bd3eda33a28408e65ec9f590e45693e8ced90dc4ab30276d9ffb760de"
},
"children": [
{
"id": "8639",
"routeId": "sa_4763ab485d69acd76188baca",
"moleculeId": "sa_31087b5530e70b97fe6749ea",
"parentId": "8638",
"isLeaf": false,
"molecule": {
"id": "sa_31087b5530e70b97fe6749ea",
"inchikey": "DGEVJUSBZNDMSS-UHFFFAOYSA-N",
"smiles": "O=c1nc(-c2ccccc2F)c2ccsc2[nH]1"
},
"smiles": "O=c1nc(-c2ccccc2F)c2ccsc2[nH]1",
"reactionStepId": "sa_f60a56d69e6231626400807b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US03957783;;7119\",\"rsmi\":\"CCO[C:2](=[O:1])[NH2:3].O=[C:4]([c:5]1[c:6]([F:7])[cH:8][cH:9][cH:10][cH:11]1)[c:12]1[c:13]([NH2:14])[s:15][cH:16][cH:17]1>CC(C)=O.Cl.Cl.[Zn+2]>[O:1]=[c:2]1[n:3][c:4](-[c:5]2[c:6]([F:7])[cH:8][cH:9][cH:10][cH:11]2)[c:12]2[c:13]([nH:14]1)[s:15][cH:16][cH:17]2\"},\"mapped_reaction_smiles\":\"CCO[C:2](=[O:1])[NH2:3].O=[C:4]([c:5]1[c:6]([F:7])[cH:8][cH:9][cH:10][cH:11]1)[c:12]1[c:13]([NH2:14])[s:15][cH:16][cH:17]1>CC(C)=O.Cl.Cl.[Zn+2]>[O:1]=[c:2]1[n:3][c:4](-[c:5]2[c:6]([F:7])[cH:8][cH:9][cH:10][cH:11]2)[c:12]2[c:13]([nH:14]1)[s:15][cH:16][cH:17]2\"}",
"reactionStep": {
"id": "sa_f60a56d69e6231626400807b",
"reactionHash": "98a8b5c8b61ee845b369f47449b9c1a3689493f59196cb7f0b717566ff2e1726"
},
"children": [
{
"id": "8640",
"routeId": "sa_4763ab485d69acd76188baca",
"moleculeId": "sa_4edac20a85c5ab187ab4057f",
"parentId": "8639",
"isLeaf": true,
"molecule": {
"id": "sa_4edac20a85c5ab187ab4057f",
"inchikey": "BOVQHSNGZZKMTM-UHFFFAOYSA-N",
"smiles": "Nc1sccc1C(=O)c1ccccc1F"
},
"smiles": "Nc1sccc1C(=O)c1ccccc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8641",
"routeId": "sa_4763ab485d69acd76188baca",
"moleculeId": "sa_78c92d9a7134a3f83d9f4d15",
"parentId": "8639",
"isLeaf": true,
"molecule": {
"id": "sa_78c92d9a7134a3f83d9f4d15",
"inchikey": "JOYRKODLDBILNP-UHFFFAOYSA-N",
"smiles": "CCOC(N)=O"
},
"smiles": "CCOC(N)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8642",
"routeId": "sa_4763ab485d69acd76188baca",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "8638",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}