Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(CC)Cc1cccc(C(=O)Nc2cc(NC(=O)c3ccc(C#N)cc3)ccc2C)c1
InChiKey
DGKUHNCJOYFFGR-UHFFFAOYSA-N
Route Content Hash
9b308ab9f7f8fce18f1112e20315000a045e059b7f65c64c2a2f2ddb9e0c2cd6
Route Signature
631d2b967ad38cdc92dfaf0825d4ee013eaf93468507fae938337a5d8d4e1702
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a5100xs7qdds8imetcx",
"signature": "631d2b967ad38cdc92dfaf0825d4ee013eaf93468507fae938337a5d8d4e1702",
"contentHash": "9b308ab9f7f8fce18f1112e20315000a045e059b7f65c64c2a2f2ddb9e0c2cd6",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a5100xr7qddwovy4xew",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08125",
"moleculeId": "w20cbnus14hh5p0hn887e011",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "w20cbnus14hh5p0hn887e011",
"inchikey": "DGKUHNCJOYFFGR-UHFFFAOYSA-N",
"smiles": "CCN(CC)Cc1cccc(C(=O)Nc2cc(NC(=O)c3ccc(C#N)cc3)ccc2C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a5200xt7qddifcew6ea",
"routeId": "cmisc0a5100xs7qdds8imetcx",
"moleculeId": "w20cbnus14hh5p0hn887e011",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030212068A1;0591;110879\",\"rsmi\":\"Cl[CH2:6][c:7]1[cH:8][cH:9][cH:10][c:11]([C:12](=[O:13])[NH:14][c:15]2[c:16]([CH3:17])[cH:18][cH:19][c:20]([NH:21][C:22](=[O:23])[c:24]3[cH:25][cH:26][c:27]([C:28]#[N:29])[cH:30][cH:31]3)[cH:32]2)[cH:33]1.[CH3:1][CH2:2][NH:3][CH2:4][CH3:5]>CC(C)=O.Cl.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][c:7]1[cH:8][cH:9][cH:10][c:11]([C:12](=[O:13])[NH:14][c:15]2[c:16]([CH3:17])[cH:18][cH:19][c:20]([NH:21][C:22](=[O:23])[c:24]3[cH:25][cH:26][c:27]([C:28]#[N:29])[cH:30][cH:31]3)[cH:32]2)[cH:33]1\"}",
"molecule": {
"id": "w20cbnus14hh5p0hn887e011",
"inchikey": "DGKUHNCJOYFFGR-UHFFFAOYSA-N",
"smiles": "CCN(CC)Cc1cccc(C(=O)Nc2cc(NC(=O)c3ccc(C#N)cc3)ccc2C)c1"
},
"children": [
{
"id": "cmisc0a5200xu7qddf6tbt1tg",
"routeId": "cmisc0a5100xs7qdds8imetcx",
"moleculeId": "poyj32g9a03w8n19b3obza2i",
"parentId": "cmisc0a5200xt7qddifcew6ea",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "poyj32g9a03w8n19b3obza2i",
"inchikey": "HPNMFZURTQLUMO-UHFFFAOYSA-N",
"smiles": "CCNCC"
},
"children": []
},
{
"id": "cmisc0a5200xv7qddqowgkyyg",
"routeId": "cmisc0a5100xs7qdds8imetcx",
"moleculeId": "qd2da5k1rhl8o0lqm1p5hqbl",
"parentId": "cmisc0a5200xt7qddifcew6ea",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030212068A1;0456;110861\",\"rsmi\":\"Cl[C:5](=[O:6])[c:7]1[cH:8][c:9]([CH2:10][Cl:11])[cH:12][cH:13][cH:14]1.[CH3:1][c:2]1[c:3]([NH2:4])[cH:15][c:16]([NH:17][C:18](=[O:19])[c:20]2[cH:21][cH:22][c:23]([C:24]#[N:25])[cH:26][cH:27]2)[cH:28][cH:29]1>>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][c:9]([CH2:10][Cl:11])[cH:12][cH:13][cH:14]2)[cH:15][c:16]([NH:17][C:18](=[O:19])[c:20]2[cH:21][cH:22][c:23]([C:24]#[N:25])[cH:26][cH:27]2)[cH:28][cH:29]1\"}",
"molecule": {
"id": "qd2da5k1rhl8o0lqm1p5hqbl",
"inchikey": "HYRUFBBHHKLDPA-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1NC(=O)c1cccc(CCl)c1"
},
"children": [
{
"id": "cmisc0a5200xw7qdd2ide7wwh",
"routeId": "cmisc0a5100xs7qdds8imetcx",
"moleculeId": "f0w4pqpcxoihftvis4v37q7j",
"parentId": "cmisc0a5200xv7qddqowgkyyg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030212068A1;0448;110858\",\"rsmi\":\"O=[N+:4]([O-])[c:3]1[c:2]([CH3:1])[cH:19][cH:18][c:6]([NH:7][C:8](=[O:9])[c:10]2[cH:11][cH:12][c:13]([C:14]#[N:15])[cH:16][cH:17]2)[cH:5]1>CC(=O)O.Cl.Cl[Sn]Cl.O.O.[Na+].O>[CH3:1][c:2]1[c:3]([NH2:4])[cH:5][c:6]([NH:7][C:8](=[O:9])[c:10]2[cH:11][cH:12][c:13]([C:14]#[N:15])[cH:16][cH:17]2)[cH:18][cH:19]1\"}",
"molecule": {
"id": "f0w4pqpcxoihftvis4v37q7j",
"inchikey": "FCVRITADFRNYAD-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1N"
},
"children": [
{
"id": "cmisc0a5200xy7qddqgyfm3on",
"routeId": "cmisc0a5100xs7qdds8imetcx",
"moleculeId": "rfiws6u03o3urxgzgcdwwuu4",
"parentId": "cmisc0a5200xw7qdd2ide7wwh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rfiws6u03o3urxgzgcdwwuu4",
"inchikey": "CHKSHHOBIBIZJP-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1[N+](=O)[O-]"
},
"children": []
}
]
},
{
"id": "cmisc0a5200xx7qddv5bqjrtn",
"routeId": "cmisc0a5100xs7qdds8imetcx",
"moleculeId": "s7ak43wm34dgea5ll4t43kg2",
"parentId": "cmisc0a5200xv7qddqowgkyyg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s7ak43wm34dgea5ll4t43kg2",
"inchikey": "YCAIYRWHKSJKEB-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cccc(CCl)c1"
},
"children": []
}
]
}
]
}
}