Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1cccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c12
InChiKey
RIKUKWAHWCIYBG-UHFFFAOYSA-N
Route Content Hash
0c7461d8bc705a3ef5aaeffa74b5be62484196e72c7b15cee2c16ad52735ace3
Route Signature
e705bc5ed179e2b942ea2473a14045368b5c4b4546a8fb6619c7d70ff804f03a
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fpb0091boddytltoor9",
"signature": "6a0489a79938ce0d85f126e90fa589b12c8c8252d05437c21cd3d3e13f6b0ffd",
"contentHash": "113a5d72225a1388bffe44155a90f80f1a26655a3a7e03cd3a631881cd90bedb",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0fpa008yboddtx01yxc9",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-04968",
"moleculeId": "nxfen23gyopbsul24zogt7ch",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "nxfen23gyopbsul24zogt7ch",
"inchikey": "RIKUKWAHWCIYBG-UHFFFAOYSA-N",
"smiles": "CCOc1cccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0fpc0092boddawbodx5z",
"routeId": "cmisc0fpb0091boddytltoor9",
"moleculeId": "nxfen23gyopbsul24zogt7ch",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130165651A1;0439;1387248\",\"rsmi\":\"Clc1cccc2cc([B:8]3[O:9][C:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[O:16]3)[nH]c12.[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][cH:7][cH:17][c:18]2[cH:19][cH:20][cH:21]1>>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][c:7]([B:8]3[O:9][C:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[O:16]3)[cH:17][c:18]2[cH:19][cH:20][cH:21]1\"}",
"molecule": {
"id": "nxfen23gyopbsul24zogt7ch",
"inchikey": "RIKUKWAHWCIYBG-UHFFFAOYSA-N",
"smiles": "CCOc1cccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c12"
},
"children": [
{
"id": "cmisc0fpc0093boddwvtw2gam",
"routeId": "cmisc0fpb0091boddytltoor9",
"moleculeId": "kx3d2eso2t0hags0kvyc1l1t",
"parentId": "cmisc0fpc0092boddawbodx5z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kx3d2eso2t0hags0kvyc1l1t",
"inchikey": "GCBQXISUKKDBPP-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc3cccc(Cl)c3[nH]2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc0fpc0094boddkw7utdib",
"routeId": "cmisc0fpb0091boddytltoor9",
"moleculeId": "zmtswgz2vjnrao8924ch6oo8",
"parentId": "cmisc0fpc0092boddawbodx5z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130165651A1;0437;1387247\",\"rsmi\":\"I[CH2:2][CH3:1].[OH:3][c:4]1[c:5]2[nH:6][cH:7][cH:8][c:9]2[cH:10][cH:11][cH:12]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][cH:7][cH:8][c:9]2[cH:10][cH:11][cH:12]1\"}",
"molecule": {
"id": "zmtswgz2vjnrao8924ch6oo8",
"inchikey": "UOFKEBQFRTULGS-UHFFFAOYSA-N",
"smiles": "CCOc1cccc2cc[nH]c12"
},
"children": [
{
"id": "cmisc0fpc0095boddyi968hk1",
"routeId": "cmisc0fpb0091boddytltoor9",
"moleculeId": "cvxk5awy9cqfvyf8h37ho2c0",
"parentId": "cmisc0fpc0094boddkw7utdib",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cvxk5awy9cqfvyf8h37ho2c0",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"children": []
},
{
"id": "cmisc0fpc0096boddebrwyfk3",
"routeId": "cmisc0fpb0091boddytltoor9",
"moleculeId": "asb8xyez8n5nho8r4ew38xll",
"parentId": "cmisc0fpc0094boddkw7utdib",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "asb8xyez8n5nho8r4ew38xll",
"inchikey": "ORVPXPKEZLTMNW-UHFFFAOYSA-N",
"smiles": "Oc1cccc2cc[nH]c12"
},
"children": []
}
]
}
]
}
}