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 Content Hash
5b6e25639657428a5252739ab4dc5bf85384711c2375a017cd8a79a0415f1546
Route Signature
99349b7a9ddbbf80c4ee550225b5ff3d53432178a532bb7c5813b40a0afe90f6
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": "cmisc0a0c00h57qddlhw00oqc",
"signature": "99349b7a9ddbbf80c4ee550225b5ff3d53432178a532bb7c5813b40a0afe90f6",
"contentHash": "5b6e25639657428a5252739ab4dc5bf85384711c2375a017cd8a79a0415f1546",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0a0c00h47qddl0i7ozhk",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08533",
"moleculeId": "vbaimuajipxf0n2e614k6jpd",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vbaimuajipxf0n2e614k6jpd",
"inchikey": "KPTBCNWYGZERPK-UHFFFAOYSA-N",
"smiles": "N#Cc1cnc2ccc(NC(=O)C#CCN3CCCCC3)cc2c1Nc1cccc(Br)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a0d00h67qddkegt27gw",
"routeId": "cmisc0a0c00h57qddlhw00oqc",
"moleculeId": "vbaimuajipxf0n2e614k6jpd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "vbaimuajipxf0n2e614k6jpd",
"inchikey": "KPTBCNWYGZERPK-UHFFFAOYSA-N",
"smiles": "N#Cc1cnc2ccc(NC(=O)C#CCN3CCCCC3)cc2c1Nc1cccc(Br)c1"
},
"children": [
{
"id": "cmisc0a0d00h77qdde7q3zm5j",
"routeId": "cmisc0a0c00h57qddlhw00oqc",
"moleculeId": "kr3pp8ww3pgrscsxaceaav2w",
"parentId": "cmisc0a0d00h67qddkegt27gw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "kr3pp8ww3pgrscsxaceaav2w",
"inchikey": "ZRTXZWXHWPAXFT-UHFFFAOYSA-N",
"smiles": "N#Cc1cnc2ccc(N)cc2c1Nc1cccc(Br)c1"
},
"children": [
{
"id": "cmisc0a0d00h97qddqv57wsit",
"routeId": "cmisc0a0c00h57qddlhw00oqc",
"moleculeId": "s6pchz96tr75m3rzst2f903p",
"parentId": "cmisc0a0d00h77qdde7q3zm5j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s6pchz96tr75m3rzst2f903p",
"inchikey": "SNLXBZYKYWEIOV-UHFFFAOYSA-N",
"smiles": "N#Cc1cnc2ccc([N+](=O)[O-])cc2c1Nc1cccc(Br)c1"
},
"children": []
}
]
},
{
"id": "cmisc0a0d00h87qdd70z2rr42",
"routeId": "cmisc0a0c00h57qddlhw00oqc",
"moleculeId": "ovg84os7gnzvo0ik37hrwwko",
"parentId": "cmisc0a0d00h67qddkegt27gw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ovg84os7gnzvo0ik37hrwwko",
"inchikey": "ITGDMPWPIYDICY-UHFFFAOYSA-N",
"smiles": "O=C(O)C#CCN1CCCCC1"
},
"children": []
}
]
}
}