Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(-c2nc3ccccc3o2)ccc1-c1cccnc1
InChiKey
REKDARFEDKEKKX-UHFFFAOYSA-N
Route Content Hash
b334ea911bb598dcff2268b762664baecba4bed214b15d841db0ccfffe64687a
Route Signature
30b7fe2ca886788c66d91bce6ba4874d6c1c8334d2e2e559582d4c1fd4b2da29
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": "cmisc0a5v010y7qddrhgqv1vn",
"signature": "30b7fe2ca886788c66d91bce6ba4874d6c1c8334d2e2e559582d4c1fd4b2da29",
"contentHash": "b334ea911bb598dcff2268b762664baecba4bed214b15d841db0ccfffe64687a",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a5v010x7qdd6er770ru",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09823",
"moleculeId": "qdv3gi6nj4slli5hztsrae7m",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qdv3gi6nj4slli5hztsrae7m",
"inchikey": "REKDARFEDKEKKX-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2nc3ccccc3o2)ccc1-c1cccnc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a5v010z7qddypgr9559",
"routeId": "cmisc0a5v010y7qddrhgqv1vn",
"moleculeId": "qdv3gi6nj4slli5hztsrae7m",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07087601B2;0425;736325\",\"rsmi\":\"O=S(=O)(O[c:4]1[c:3]([O:2][CH3:1])[cH:23][c:13](-[c:14]2[n:15][c:16]3[c:17]([cH:18][cH:19][cH:20][cH:21]3)[o:22]2)[cH:12][cH:11]1)C(F)(F)F.OB(O)[c:5]1[cH:6][cH:7][cH:8][n:9][cH:10]1>CCCC[N+](CCCC)(CCCC)CCCC.CN(C)C=O.O.O=C(O)O.Br.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[c:4](-[c:5]2[cH:6][cH:7][cH:8][n:9][cH:10]2)[cH:11][cH:12][c:13](-[c:14]2[n:15][c:16]3[c:17]([cH:18][cH:19][cH:20][cH:21]3)[o:22]2)[cH:23]1\"}",
"molecule": {
"id": "qdv3gi6nj4slli5hztsrae7m",
"inchikey": "REKDARFEDKEKKX-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2nc3ccccc3o2)ccc1-c1cccnc1"
},
"children": [
{
"id": "cmisc0a5v01107qddrdq9b9j4",
"routeId": "cmisc0a5v010y7qddrhgqv1vn",
"moleculeId": "bfc8m50rrsuqws3hkcqtub91",
"parentId": "cmisc0a5v010z7qddypgr9559",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07087601B2;0417;736320\",\"rsmi\":\"O=S(=O)(N(c1ccccc1)[S:6](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12])C(F)(F)F.[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:13][cH:14][c:15](-[c:16]2[n:17][c:18]3[c:19]([cH:20][cH:21][cH:22][cH:23]3)[o:24]2)[cH:25]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][c:3]1[c:4]([O:5][S:6](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][c:15](-[c:16]2[n:17][c:18]3[c:19]([cH:20][cH:21][cH:22][cH:23]3)[o:24]2)[cH:25]1\"}",
"molecule": {
"id": "bfc8m50rrsuqws3hkcqtub91",
"inchikey": "BUUQFBPODHATBT-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2nc3ccccc3o2)ccc1OS(=O)(=O)C(F)(F)F"
},
"children": [
{
"id": "cmisc0a5v01127qdd2pxg1l70",
"routeId": "cmisc0a5v010y7qddrhgqv1vn",
"moleculeId": "og17qunqxy9qvz33qv2b7nwi",
"parentId": "cmisc0a5v01107qddrdq9b9j4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07087601B2;0415;736319\",\"rsmi\":\"O=[C:9](O)[c:8]1[cH:7][cH:6][c:4]([OH:5])[c:3]([O:2][CH3:1])[cH:18]1.[NH2:10][c:11]1[c:12]([OH:17])[cH:13][cH:14][cH:15][cH:16]1>C[Si](C)(C)OP(=O)=O>[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:6][cH:7][c:8](-[c:9]2[n:10][c:11]3[c:12]([cH:13][cH:14][cH:15][cH:16]3)[o:17]2)[cH:18]1\"}",
"molecule": {
"id": "og17qunqxy9qvz33qv2b7nwi",
"inchikey": "BNFIODXJQODWOA-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2nc3ccccc3o2)ccc1O"
},
"children": [
{
"id": "cmisc0a5w01147qddubue5yz4",
"routeId": "cmisc0a5v010y7qddrhgqv1vn",
"moleculeId": "k8hmzzpjzi73tv4vhmb7vsik",
"parentId": "cmisc0a5v01127qdd2pxg1l70",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k8hmzzpjzi73tv4vhmb7vsik",
"inchikey": "WKOLLVMJNQIZCI-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)O)ccc1O"
},
"children": []
},
{
"id": "cmisc0a5w01157qddum81ctb3",
"routeId": "cmisc0a5v010y7qddrhgqv1vn",
"moleculeId": "cx1khz3stj3b8bn16anhc1b2",
"parentId": "cmisc0a5v01127qdd2pxg1l70",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cx1khz3stj3b8bn16anhc1b2",
"inchikey": "CDAWCLOXVUBKRW-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1O"
},
"children": []
}
]
},
{
"id": "cmisc0a5w01137qdd5oqz7kom",
"routeId": "cmisc0a5v010y7qddrhgqv1vn",
"moleculeId": "oq16ibg7d9dugk7ri9qxwm53",
"parentId": "cmisc0a5v01107qddrdq9b9j4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oq16ibg7d9dugk7ri9qxwm53",
"inchikey": "DIOHEXPTUTVCNX-UHFFFAOYSA-N",
"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"children": []
}
]
},
{
"id": "cmisc0a5v01117qddn0uo1dhc",
"routeId": "cmisc0a5v010y7qddrhgqv1vn",
"moleculeId": "foyqrw9d1iyodrtrm7zsy016",
"parentId": "cmisc0a5v010z7qddypgr9559",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "foyqrw9d1iyodrtrm7zsy016",
"inchikey": "ABMYEXAYWZJVOV-UHFFFAOYSA-N",
"smiles": "OB(O)c1cccnc1"
},
"children": []
}
]
}
}