Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cnc2ccc(NC(=O)C#CCN3CCCCC3)cc2c1Nc1cccc(Br)c1
InChiKey
KPTBCNWYGZERPK-UHFFFAOYSA-N
Route Signature
035c4b8e007830e2e3222e0952d44c3d44e64f80901a04b5b4cfa0802ffc0f15
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e9499334e0cff62062107a23",
"signature": "035c4b8e007830e2e3222e0952d44c3d44e64f80901a04b5b4cfa0802ffc0f15",
"contentHash": "c026992241d4ac9291ed30119f50e03db53637b729d6107e6817cbf23292972d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_c14918894a21da464a898294",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08533",
"moleculeId": "sa_ec7538175321a2cbb0b2b171",
"smiles": "N#Cc1cnc2ccc(NC(=O)C#CCN3CCCCC3)cc2c1Nc1cccc(Br)c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ec7538175321a2cbb0b2b171",
"inchikey": "KPTBCNWYGZERPK-UHFFFAOYSA-N",
"smiles": "N#Cc1cnc2ccc(NC(=O)C#CCN3CCCCC3)cc2c1Nc1cccc(Br)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16436",
"routeId": "sa_e9499334e0cff62062107a23",
"moleculeId": "sa_ec7538175321a2cbb0b2b171",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ec7538175321a2cbb0b2b171",
"inchikey": "KPTBCNWYGZERPK-UHFFFAOYSA-N",
"smiles": "N#Cc1cnc2ccc(NC(=O)C#CCN3CCCCC3)cc2c1Nc1cccc(Br)c1"
},
"smiles": "N#Cc1cnc2ccc(NC(=O)C#CCN3CCCCC3)cc2c1Nc1cccc(Br)c1",
"reactionStepId": "sa_f3ac458a1d560a62d5cd51ed",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06002008;;460498\",\"rsmi\":\"O[C:17](=[O:18])[C:19]#[C:20][CH2:21][N:22]1[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27]1.[N:1]#[C:2][c:3]1[c:4]([NH:5][c:6]2[cH:7][c:8]([Br:9])[cH:10][cH:11][cH:12]2)[c:13]2[cH:14][c:15]([NH2:16])[cH:28][cH:29][c:30]2[n:31][cH:32]1>C1CCOC1.CC(C)COC(=O)Cl.CN(C)C=O.CN1CCOCC1.O>[N:1]#[C:2][c:3]1[c:4]([NH:5][c:6]2[cH:7][c:8]([Br:9])[cH:10][cH:11][cH:12]2)[c:13]2[cH:14][c:15]([NH:16][C:17](=[O:18])[C:19]#[C:20][CH2:21][N:22]3[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27]3)[cH:28][cH:29][c:30]2[n:31][cH:32]1\"},\"mapped_reaction_smiles\":\"O[C:17](=[O:18])[C:19]#[C:20][CH2:21][N:22]1[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27]1.[N:1]#[C:2][c:3]1[c:4]([NH:5][c:6]2[cH:7][c:8]([Br:9])[cH:10][cH:11][cH:12]2)[c:13]2[cH:14][c:15]([NH2:16])[cH:28][cH:29][c:30]2[n:31][cH:32]1>C1CCOC1.CC(C)COC(=O)Cl.CN(C)C=O.CN1CCOCC1.O>[N:1]#[C:2][c:3]1[c:4]([NH:5][c:6]2[cH:7][c:8]([Br:9])[cH:10][cH:11][cH:12]2)[c:13]2[cH:14][c:15]([NH:16][C:17](=[O:18])[C:19]#[C:20][CH2:21][N:22]3[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27]3)[cH:28][cH:29][c:30]2[n:31][cH:32]1\"}",
"reactionStep": {
"id": "sa_f3ac458a1d560a62d5cd51ed",
"reactionHash": "2931bd87ec8b7f1d0ee4ad02b85d5cfffca22196e0cd9e2b5e2de58ba2da06d6"
},
"children": [
{
"id": "16437",
"routeId": "sa_e9499334e0cff62062107a23",
"moleculeId": "sa_4de37678a9c402874693665f",
"parentId": "16436",
"isLeaf": true,
"molecule": {
"id": "sa_4de37678a9c402874693665f",
"inchikey": "ITGDMPWPIYDICY-UHFFFAOYSA-N",
"smiles": "O=C(O)C#CCN1CCCCC1"
},
"smiles": "O=C(O)C#CCN1CCCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16438",
"routeId": "sa_e9499334e0cff62062107a23",
"moleculeId": "sa_955dcfafcbbc91b6e69a8b14",
"parentId": "16436",
"isLeaf": false,
"molecule": {
"id": "sa_955dcfafcbbc91b6e69a8b14",
"inchikey": "ZRTXZWXHWPAXFT-UHFFFAOYSA-N",
"smiles": "N#Cc1cnc2ccc(N)cc2c1Nc1cccc(Br)c1"
},
"smiles": "N#Cc1cnc2ccc(N)cc2c1Nc1cccc(Br)c1",
"reactionStepId": "sa_27f5d3b0cc33e4ab6780cc6a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06002008;;460374\",\"rsmi\":\"O=[N+:16]([O-])[c:15]1[cH:14][c:13]2[c:4]([NH:5][c:6]3[cH:7][c:8]([Br:9])[cH:10][cH:11][cH:12]3)[c:3]([C:2]#[N:1])[cH:21][n:20][c:19]2[cH:18][cH:17]1>CCO.O=C(O)O.[Na+]>[N:1]#[C:2][c:3]1[c:4]([NH:5][c:6]2[cH:7][c:8]([Br:9])[cH:10][cH:11][cH:12]2)[c:13]2[cH:14][c:15]([NH2:16])[cH:17][cH:18][c:19]2[n:20][cH:21]1\"},\"mapped_reaction_smiles\":\"O=[N+:16]([O-])[c:15]1[cH:14][c:13]2[c:4]([NH:5][c:6]3[cH:7][c:8]([Br:9])[cH:10][cH:11][cH:12]3)[c:3]([C:2]#[N:1])[cH:21][n:20][c:19]2[cH:18][cH:17]1>CCO.O=C(O)O.[Na+]>[N:1]#[C:2][c:3]1[c:4]([NH:5][c:6]2[cH:7][c:8]([Br:9])[cH:10][cH:11][cH:12]2)[c:13]2[cH:14][c:15]([NH2:16])[cH:17][cH:18][c:19]2[n:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_27f5d3b0cc33e4ab6780cc6a",
"reactionHash": "fdf4bdec82d9ce63d0a7cf59d0db4235c17c045317f26cac60ce4f8b6896a5f2"
},
"children": [
{
"id": "16439",
"routeId": "sa_e9499334e0cff62062107a23",
"moleculeId": "sa_e1b3feae0c0927575d7b6813",
"parentId": "16438",
"isLeaf": true,
"molecule": {
"id": "sa_e1b3feae0c0927575d7b6813",
"inchikey": "SNLXBZYKYWEIOV-UHFFFAOYSA-N",
"smiles": "N#Cc1cnc2ccc([N+](=O)[O-])cc2c1Nc1cccc(Br)c1"
},
"smiles": "N#Cc1cnc2ccc([N+](=O)[O-])cc2c1Nc1cccc(Br)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}