Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1cc(Cl)c(C(F)(F)F)cc1NC(=O)CCC1CC(=O)C1
InChiKey
WYZHLJCPDVZYKB-UHFFFAOYSA-N
Route Content Hash
c907969a61ef7f8e8bafa6b7053808b0368d599830fecdc14391e68e7f5c9130
Route Signature
9d1f037678b8e553f5b598460cbf6bb7b197e4dfe58748cb5da2755c4c318cf9
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d1901bha8ddpeztwutn",
"signature": "15a5f1b86e838b44759d13a04a80a8d224424ae83d6328723946a74cdb2141a0",
"contentHash": "767201fdcb1c4f69643a9e7dcce5fbbb11bc58348abcb0de6c017aa87071cd7e",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0d1801bea8dd9j05gq1b",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04189",
"moleculeId": "jimeroc1cmvhwz2i1uqkgh8w",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jimeroc1cmvhwz2i1uqkgh8w",
"inchikey": "WYZHLJCPDVZYKB-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)c(C(F)(F)F)cc1NC(=O)CCC1CC(=O)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0d1901bia8ddzzrwjz4a",
"routeId": "cmisc0d1901bha8ddpeztwutn",
"moleculeId": "jimeroc1cmvhwz2i1uqkgh8w",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09096634B2;0853;1651576\",\"rsmi\":\"O=[C:5]([OH:6])[CH2:7][CH2:8][CH:9]1[CH2:10][C:11](=[O:12])[CH2:13]1.[NH2:1][c:2]1[c:3]([NH2:4])[cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[c:20]([Cl:21])[cH:22]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[NH2:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[CH2:7][CH2:8][CH:9]2[CH2:10][C:11](=[O:12])[CH2:13]2)[cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[c:20]([Cl:21])[cH:22]1\"}",
"molecule": {
"id": "jimeroc1cmvhwz2i1uqkgh8w",
"inchikey": "WYZHLJCPDVZYKB-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)c(C(F)(F)F)cc1NC(=O)CCC1CC(=O)C1"
},
"children": [
{
"id": "cmisc0d1901bja8dd7cccy1lp",
"routeId": "cmisc0d1901bha8ddpeztwutn",
"moleculeId": "owmmh5ktu5h9llf86wmcx8mm",
"parentId": "cmisc0d1901bia8ddzzrwjz4a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "owmmh5ktu5h9llf86wmcx8mm",
"inchikey": "BUSGYQISMPLVIJ-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)c(C(F)(F)F)cc1N"
},
"children": []
},
{
"id": "cmisc0d1901bka8ddwtkfm7z2",
"routeId": "cmisc0d1901bha8ddpeztwutn",
"moleculeId": "f74wyqfbezcble4x5na75gk4",
"parentId": "cmisc0d1901bia8ddzzrwjz4a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f74wyqfbezcble4x5na75gk4",
"inchikey": "ZJEMXLAAKZUGEP-UHFFFAOYSA-N",
"smiles": "O=C(O)CCC1CC(=O)C1"
},
"children": []
}
]
}
}