Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cccc(C(=O)Nc2ccccc2NC(=O)c2sc3ccccc3c2Cl)c1
InChiKey
HGRVOCGSHQMNHH-UHFFFAOYSA-N
Route Content Hash
ffc0277b7626aec5ead943e62f54290b33c1b14f9a0a80ecb4306499f123190b
Route Signature
3edb14d29a908f7a531499aa62aecaad2f89dd46e674afed39328988d7411450
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": "cmisbzzyq015b19ddj5hdw6sk",
"signature": "3edb14d29a908f7a531499aa62aecaad2f89dd46e674afed39328988d7411450",
"contentHash": "ffc0277b7626aec5ead943e62f54290b33c1b14f9a0a80ecb4306499f123190b",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzyp015a19ddax40yyko",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-07643",
"moleculeId": "wu3qf2qig5jlurztuq9nmriv",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wu3qf2qig5jlurztuq9nmriv",
"inchikey": "HGRVOCGSHQMNHH-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C(=O)Nc2ccccc2NC(=O)c2sc3ccccc3c2Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzyq015c19ddietjsmd3",
"routeId": "cmisbzzyq015b19ddj5hdw6sk",
"moleculeId": "wu3qf2qig5jlurztuq9nmriv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020120007A1;0832;35357\",\"rsmi\":\"Cl[C:18](=[O:19])[c:20]1[c:21]([Cl:22])[c:23]2[c:24]([cH:25][cH:26][cH:27][cH:28]2)[s:29]1.[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]2[NH2:17])[cH:30]1>CCN(CC)CC.ClCCl>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]2[NH:17][C:18](=[O:19])[c:20]2[c:21]([Cl:22])[c:23]3[c:24]([cH:25][cH:26][cH:27][cH:28]3)[s:29]2)[cH:30]1\"}",
"molecule": {
"id": "wu3qf2qig5jlurztuq9nmriv",
"inchikey": "HGRVOCGSHQMNHH-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C(=O)Nc2ccccc2NC(=O)c2sc3ccccc3c2Cl)c1"
},
"children": [
{
"id": "cmisbzzyq015d19ddh6cmi7jv",
"routeId": "cmisbzzyq015b19ddj5hdw6sk",
"moleculeId": "ltgy75th1znzrkq2gbufu597",
"parentId": "cmisbzzyq015c19ddietjsmd3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020120007A1;0819;35354\",\"rsmi\":\"O=[N+:17]([O-])[c:16]1[c:11]([NH:10][C:8]([c:7]2[cH:6][cH:5][cH:4][c:3]([C:2]#[N:1])[cH:18]2)=[O:9])[cH:12][cH:13][cH:14][cH:15]1>CCOC(C)=O.[Pd]>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]2[NH2:17])[cH:18]1\"}",
"molecule": {
"id": "ltgy75th1znzrkq2gbufu597",
"inchikey": "FSYCEQIQANEUFP-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C(=O)Nc2ccccc2N)c1"
},
"children": [
{
"id": "cmisbzzyq015f19dd1zodkc57",
"routeId": "cmisbzzyq015b19ddj5hdw6sk",
"moleculeId": "ag7ce7xb5qe5diix8mpe0qtr",
"parentId": "cmisbzzyq015d19ddh6cmi7jv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020120007A1;0815;35353\",\"rsmi\":\"Cl[C:8]([c:7]1[cH:6][cH:5][cH:4][c:3]([C:2]#[N:1])[cH:20]1)=[O:9].[NH2:10][c:11]1[c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][cH:18][cH:19]1>CCN(CC)CC.CN(C)c1ccncc1.ClCCl>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][c:11]2[c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][cH:18][cH:19]2)[cH:20]1\"}",
"molecule": {
"id": "ag7ce7xb5qe5diix8mpe0qtr",
"inchikey": "SOXQRGBTLAZCNC-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C(=O)Nc2ccccc2[N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisbzzyr015g19ddqun0omfe",
"routeId": "cmisbzzyq015b19ddj5hdw6sk",
"moleculeId": "ayiltmid6zekkgbzd46gvmyl",
"parentId": "cmisbzzyq015f19dd1zodkc57",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ayiltmid6zekkgbzd46gvmyl",
"inchikey": "RPESZQVUWMFBEO-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C(=O)Cl)c1"
},
"children": []
},
{
"id": "cmisbzzyr015h19ddztr2cx7q",
"routeId": "cmisbzzyq015b19ddj5hdw6sk",
"moleculeId": "ymtopbiaw8q48yfrswlodhkz",
"parentId": "cmisbzzyq015f19dd1zodkc57",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ymtopbiaw8q48yfrswlodhkz",
"inchikey": "DPJCXCZTLWNFOH-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1[N+](=O)[O-]"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzyq015e19ddc3m4oc6b",
"routeId": "cmisbzzyq015b19ddj5hdw6sk",
"moleculeId": "ihy0960iu8bd27ugq178de29",
"parentId": "cmisbzzyq015c19ddietjsmd3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ihy0960iu8bd27ugq178de29",
"inchikey": "GWKSSMDJEWPKCM-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1sc2ccccc2c1Cl"
},
"children": []
}
]
}
}