Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1ccc(Cl)cc1)Nc1ccccc1NS(=O)(=O)c1ccccc1
InChiKey
KXIVJXKKCUAAFL-UHFFFAOYSA-N
Route Signature
5fc3cb41342a789f569fad80534b9e49c35be9f7bf8910071dffe0d263f48451
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c980ce1882db7d0d8ff6c14c",
"signature": "5fc3cb41342a789f569fad80534b9e49c35be9f7bf8910071dffe0d263f48451",
"contentHash": "1abf9fc6578f7144080dce9505184f98587fc4a7b1cfbc66896707c188c75813",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_7425ee5f623fe6ab52e121e8",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05635",
"moleculeId": "sa_ccc051f25583f7e773a74e23",
"smiles": "O=C(Nc1ccc(Cl)cc1)Nc1ccccc1NS(=O)(=O)c1ccccc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ccc051f25583f7e773a74e23",
"inchikey": "KXIVJXKKCUAAFL-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(Cl)cc1)Nc1ccccc1NS(=O)(=O)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7751",
"routeId": "sa_c980ce1882db7d0d8ff6c14c",
"moleculeId": "sa_ccc051f25583f7e773a74e23",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ccc051f25583f7e773a74e23",
"inchikey": "KXIVJXKKCUAAFL-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(Cl)cc1)Nc1ccccc1NS(=O)(=O)c1ccccc1"
},
"smiles": "O=C(Nc1ccc(Cl)cc1)Nc1ccccc1NS(=O)(=O)c1ccccc1",
"reactionStepId": "sa_ef94a78fbcba3dce0787a5f1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150284321A1;0172;1762915\",\"rsmi\":\"Cl[S:15](=[O:16])(=[O:17])[c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1.[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]([Cl:8])[cH:9][cH:10]1)[NH:11][c:12]1[c:13]([NH2:14])[cH:24][cH:25][cH:26][cH:27]1>CCN(CC)CC.CCOC(C)=O>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]([Cl:8])[cH:9][cH:10]1)[NH:11][c:12]1[c:13]([NH:14][S:15](=[O:16])(=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[cH:24][cH:25][cH:26][cH:27]1\"},\"mapped_reaction_smiles\":\"Cl[S:15](=[O:16])(=[O:17])[c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1.[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]([Cl:8])[cH:9][cH:10]1)[NH:11][c:12]1[c:13]([NH2:14])[cH:24][cH:25][cH:26][cH:27]1>CCN(CC)CC.CCOC(C)=O>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]([Cl:8])[cH:9][cH:10]1)[NH:11][c:12]1[c:13]([NH:14][S:15](=[O:16])(=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[cH:24][cH:25][cH:26][cH:27]1\"}",
"reactionStep": {
"id": "sa_ef94a78fbcba3dce0787a5f1",
"reactionHash": "d9efcacbc788a8f6a531b61716e9a569cb004a11a767c9b7f8da679a64dce8e4"
},
"children": [
{
"id": "7752",
"routeId": "sa_c980ce1882db7d0d8ff6c14c",
"moleculeId": "sa_2e449791516bfe12bcac6036",
"parentId": "7751",
"isLeaf": true,
"molecule": {
"id": "sa_2e449791516bfe12bcac6036",
"inchikey": "CSKNSYBAZOQPLR-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccccc1"
},
"smiles": "O=S(=O)(Cl)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7753",
"routeId": "sa_c980ce1882db7d0d8ff6c14c",
"moleculeId": "sa_2899852a834c8932502fc1f7",
"parentId": "7751",
"isLeaf": false,
"molecule": {
"id": "sa_2899852a834c8932502fc1f7",
"inchikey": "WFWSVEMOJVBXCI-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1NC(=O)Nc1ccc(Cl)cc1"
},
"smiles": "Nc1ccccc1NC(=O)Nc1ccc(Cl)cc1",
"reactionStepId": "sa_10a454a09f674d60c04e8bcd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150284321A1;0165;1762911\",\"rsmi\":\"[C:5](=[O:6])=[N:7][c:8]1[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]1.[NH2:1][c:2]1[c:3]([NH2:4])[cH:15][cH:16][cH:17][cH:18]1>ClCCl>[NH2:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[NH:7][c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[cH:15][cH:16][cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"[C:5](=[O:6])=[N:7][c:8]1[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]1.[NH2:1][c:2]1[c:3]([NH2:4])[cH:15][cH:16][cH:17][cH:18]1>ClCCl>[NH2:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[NH:7][c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[cH:15][cH:16][cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_10a454a09f674d60c04e8bcd",
"reactionHash": "1a5f68a4b94a54b20f0fbdc77d69c8f54a604f1dc6966500c06bb3fecf4ee64f"
},
"children": [
{
"id": "7754",
"routeId": "sa_c980ce1882db7d0d8ff6c14c",
"moleculeId": "sa_49bc7f4d769a06b63a5f563f",
"parentId": "7753",
"isLeaf": true,
"molecule": {
"id": "sa_49bc7f4d769a06b63a5f563f",
"inchikey": "ADAKRBAJFHTIEW-UHFFFAOYSA-N",
"smiles": "O=C=Nc1ccc(Cl)cc1"
},
"smiles": "O=C=Nc1ccc(Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7755",
"routeId": "sa_c980ce1882db7d0d8ff6c14c",
"moleculeId": "sa_590b79706b6449cb6aa7cc36",
"parentId": "7753",
"isLeaf": true,
"molecule": {
"id": "sa_590b79706b6449cb6aa7cc36",
"inchikey": "GEYOCULIXLDCMW-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1N"
},
"smiles": "Nc1ccccc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}