Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=Cc1ccccc1SC(C)(C)C
InChiKey
XUSWQUAIYLNZAX-UHFFFAOYSA-N
Route Content Hash
6224eaa2a5040942312a577aa31c67239e0917f25dd0c73e5993ce95e041e24f
Route Signature
099acea04c51449e1ebb1c979e81b9029080697b47cc30b5cd497cfc1f1e7fca
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": "cmisbzzp3006i19dd4nzld8pb",
"signature": "099acea04c51449e1ebb1c979e81b9029080697b47cc30b5cd497cfc1f1e7fca",
"contentHash": "6224eaa2a5040942312a577aa31c67239e0917f25dd0c73e5993ce95e041e24f",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cpn003va8dd8dwljfa5",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09174",
"moleculeId": "lr6f7k9rkzqx27vic47x4ps6",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lr6f7k9rkzqx27vic47x4ps6",
"inchikey": "XUSWQUAIYLNZAX-UHFFFAOYSA-N",
"smiles": "C=Cc1ccccc1SC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzp3006j19ddv7fn339o",
"routeId": "cmisbzzp3006i19dd4nzld8pb",
"moleculeId": "lr6f7k9rkzqx27vic47x4ps6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100113722A1;0063;874818\",\"rsmi\":\"O=[CH:2][c:3]1[c:4]([S:5][C:6]([CH3:7])([CH3:8])[CH3:9])[cH:10][cH:11][cH:12][cH:13]1.c1ccc([P+](c2ccccc2)(c2ccccc2)[CH3:1])cc1>CC(C)(C)O.CCOCC.O=C(O)O.I.[K+].[Na+]>[CH2:1]=[CH:2][c:3]1[c:4]([S:5][C:6]([CH3:7])([CH3:8])[CH3:9])[cH:10][cH:11][cH:12][cH:13]1\"}",
"molecule": {
"id": "lr6f7k9rkzqx27vic47x4ps6",
"inchikey": "XUSWQUAIYLNZAX-UHFFFAOYSA-N",
"smiles": "C=Cc1ccccc1SC(C)(C)C"
},
"children": [
{
"id": "cmisbzzp3006k19ddax6ox9n6",
"routeId": "cmisbzzp3006i19dd4nzld8pb",
"moleculeId": "vb16513wler2nfvycntfs85i",
"parentId": "cmisbzzp3006j19ddv7fn339o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100113722A1;0062;874817\",\"rsmi\":\"F[c:6]1[c:7]([CH:8]=[O:9])[cH:10][cH:11][cH:12][cH:13]1.[CH3:1][C:2]([CH3:3])([CH3:4])[SH:5]>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[S:5][c:6]1[c:7]([CH:8]=[O:9])[cH:10][cH:11][cH:12][cH:13]1\"}",
"molecule": {
"id": "vb16513wler2nfvycntfs85i",
"inchikey": "KQQXCBJAELTJRT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Sc1ccccc1C=O"
},
"children": [
{
"id": "cmisbzzp3006m19ddyw09rrt5",
"routeId": "cmisbzzp3006i19dd4nzld8pb",
"moleculeId": "ld8038ilb1qjeh598jb671n8",
"parentId": "cmisbzzp3006k19ddax6ox9n6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ld8038ilb1qjeh598jb671n8",
"inchikey": "WMXCDAVJEZZYLT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)S"
},
"children": []
},
{
"id": "cmisbzzp4006n19ddbokqxpjs",
"routeId": "cmisbzzp3006i19dd4nzld8pb",
"moleculeId": "maoizlsp5hnmadbgq0mg7vqd",
"parentId": "cmisbzzp3006k19ddax6ox9n6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "maoizlsp5hnmadbgq0mg7vqd",
"inchikey": "ZWDVQMVZZYIAHO-UHFFFAOYSA-N",
"smiles": "O=Cc1ccccc1F"
},
"children": []
}
]
},
{
"id": "cmisbzzp3006l19ddshw9w0jb",
"routeId": "cmisbzzp3006i19dd4nzld8pb",
"moleculeId": "jy7qmnms9otvcv9hxs65bdrn",
"parentId": "cmisbzzp3006j19ddv7fn339o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jy7qmnms9otvcv9hxs65bdrn",
"inchikey": "AZFQCTBZOPUVOW-UHFFFAOYSA-N",
"smiles": "C[P+](c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": []
}
]
}
}