Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#CCCNCCC1COc2ccccc2C1
InChiKey
SBRGGXXILZBWHV-UHFFFAOYSA-N
Route Content Hash
e07a4147a284a3f9bbdd9a9d283a39dec0e12aeebf3d8435e97a46353c56ee21
Route Signature
d22b6eb7d5e7f44516dc100a0ca9b842cd9a9ff98eb2070066244150274729dd
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aeo01wo7qddzgo9d0i6",
"signature": "d22b6eb7d5e7f44516dc100a0ca9b842cd9a9ff98eb2070066244150274729dd",
"contentHash": "e07a4147a284a3f9bbdd9a9d283a39dec0e12aeebf3d8435e97a46353c56ee21",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aeo01wn7qddsob7xfir",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04212",
"moleculeId": "f34uhsp9koaroc8gmr34twck",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "f34uhsp9koaroc8gmr34twck",
"inchikey": "SBRGGXXILZBWHV-UHFFFAOYSA-N",
"smiles": "N#CCCNCCC1COc2ccccc2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aeo01wp7qddw9pfdyfu",
"routeId": "cmisc0aeo01wo7qddzgo9d0i6",
"moleculeId": "f34uhsp9koaroc8gmr34twck",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05112855;;250905\",\"rsmi\":\"[N:1]#[C:2][CH:3]=[CH2:4].[NH2:5][CH2:6][CH2:7][CH:8]1[CH2:9][O:10][c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]2[CH2:17]1>CCN(CC)CC.CO>[N:1]#[C:2][CH2:3][CH2:4][NH:5][CH2:6][CH2:7][CH:8]1[CH2:9][O:10][c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]2[CH2:17]1\"}",
"molecule": {
"id": "f34uhsp9koaroc8gmr34twck",
"inchikey": "SBRGGXXILZBWHV-UHFFFAOYSA-N",
"smiles": "N#CCCNCCC1COc2ccccc2C1"
},
"children": [
{
"id": "cmisc0aep01wq7qddalh0ah5z",
"routeId": "cmisc0aeo01wo7qddzgo9d0i6",
"moleculeId": "iuh06ovku68qpjudvqd57my0",
"parentId": "cmisc0aeo01wp7qddw9pfdyfu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iuh06ovku68qpjudvqd57my0",
"inchikey": "NLHHRLWOUZZQLW-UHFFFAOYSA-N",
"smiles": "C=CC#N"
},
"children": []
},
{
"id": "cmisc0aep01wr7qdd3ef2n843",
"routeId": "cmisc0aeo01wo7qddzgo9d0i6",
"moleculeId": "rm7zgrvrna3ui9hhfa1dz0jk",
"parentId": "cmisc0aeo01wp7qddw9pfdyfu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05112855;;250870\",\"rsmi\":\"[N:1]#[C:2][CH2:3][CH:4]1[CH2:5][O:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[CH2:13]1>C1CCOC1.CCOCC.O.[Al+3].[Al+3].Cl.Cl.Cl.[HH].[HH].[HH].[HH].[Li+].[Na+].O>[NH2:1][CH2:2][CH2:3][CH:4]1[CH2:5][O:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[CH2:13]1\"}",
"molecule": {
"id": "rm7zgrvrna3ui9hhfa1dz0jk",
"inchikey": "XAMCLXSAUBMQKG-UHFFFAOYSA-N",
"smiles": "NCCC1COc2ccccc2C1"
},
"children": [
{
"id": "cmisc0aep01ws7qdd5xgr6m9t",
"routeId": "cmisc0aeo01wo7qddzgo9d0i6",
"moleculeId": "bqy4ohsvn3jz7lcwho332npn",
"parentId": "cmisc0aep01wr7qdd3ef2n843",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05112855;;250869\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:3][CH:4]2[CH2:5][O:6][c:7]3[cH:8][cH:9][cH:10][cH:11][c:12]3[CH2:13]2)cc1.[N:1]#[CH:2]>CS(C)=O.[K+]>[N:1]#[C:2][CH2:3][CH:4]1[CH2:5][O:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[CH2:13]1\"}",
"molecule": {
"id": "bqy4ohsvn3jz7lcwho332npn",
"inchikey": "FUJPHBGPWPWNPW-UHFFFAOYSA-N",
"smiles": "N#CCC1COc2ccccc2C1"
},
"children": [
{
"id": "cmisc0aep01wt7qddgc33in7b",
"routeId": "cmisc0aeo01wo7qddzgo9d0i6",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc0aep01ws7qdd5xgr6m9t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc0aep01wu7qdde4w774ow",
"routeId": "cmisc0aeo01wo7qddzgo9d0i6",
"moleculeId": "pqrpf1toab5yvo8rav8b801p",
"parentId": "cmisc0aep01ws7qdd5xgr6m9t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05112855;;250866\",\"rsmi\":\"Cl[S:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:22][cH:21]1)(=[O:7])=[O:8].[OH:9][CH2:10][CH:11]1[CH2:12][O:13][c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]2[CH2:20]1>c1ccncc1>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[O:9][CH2:10][CH:11]2[CH2:12][O:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[CH2:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "pqrpf1toab5yvo8rav8b801p",
"inchikey": "RUHGAFLTZAJEQS-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCC2COc3ccccc3C2)cc1"
},
"children": [
{
"id": "cmisc0aep01wv7qddlogxhz1v",
"routeId": "cmisc0aeo01wo7qddzgo9d0i6",
"moleculeId": "s7gwgfkxy5fx0fhiv5o2l85y",
"parentId": "cmisc0aep01wu7qdde4w774ow",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s7gwgfkxy5fx0fhiv5o2l85y",
"inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
},
"children": []
},
{
"id": "cmisc0aep01ww7qdd6nf5duv6",
"routeId": "cmisc0aeo01wo7qddzgo9d0i6",
"moleculeId": "uzv8lkpmp8prcn5tdc13cods",
"parentId": "cmisc0aep01wu7qdde4w774ow",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uzv8lkpmp8prcn5tdc13cods",
"inchikey": "UPDSWAQIQZFOLF-UHFFFAOYSA-N",
"smiles": "OCC1COc2ccccc2C1"
},
"children": []
}
]
}
]
}
]
}
]
}
}