Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1nc(N)nc(-c2cccc(F)c2)c1-c1ccncc1
InChiKey
NGQFKZCCPNRCCG-UHFFFAOYSA-N
Route Content Hash
c79d7f60f37e83187cac0c5418dbd038234ebc26079b28512e38f46eaffbcbc0
Route Signature
abebf9080f925a4204f4c77b5827a40517d4e0711eb54a645ebb870cf2cf314d
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": "cmisc09wp00507qddwu56xay3",
"signature": "abebf9080f925a4204f4c77b5827a40517d4e0711eb54a645ebb870cf2cf314d",
"contentHash": "c79d7f60f37e83187cac0c5418dbd038234ebc26079b28512e38f46eaffbcbc0",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09wp004z7qdddizqtblm",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08013",
"moleculeId": "hrcbqbpsjlwvnc5qxmo4hjws",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hrcbqbpsjlwvnc5qxmo4hjws",
"inchikey": "NGQFKZCCPNRCCG-UHFFFAOYSA-N",
"smiles": "COc1nc(N)nc(-c2cccc(F)c2)c1-c1ccncc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09wp00517qddcros7iux",
"routeId": "cmisc09wp00507qddwu56xay3",
"moleculeId": "hrcbqbpsjlwvnc5qxmo4hjws",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090030023A1;0204;661008\",\"rsmi\":\"Cl[c:3]1[c:4](-[c:5]2[cH:6][cH:7][n:8][cH:9][cH:10]2)[c:11](-[c:12]2[cH:13][c:14]([F:15])[cH:16][cH:17][cH:18]2)[n:19][c:20]([NH2:21])[n:22]1.[CH3:1][OH:2]>CCOC(C)=O.[Na]>[CH3:1][O:2][c:3]1[c:4](-[c:5]2[cH:6][cH:7][n:8][cH:9][cH:10]2)[c:11](-[c:12]2[cH:13][c:14]([F:15])[cH:16][cH:17][cH:18]2)[n:19][c:20]([NH2:21])[n:22]1\"}",
"molecule": {
"id": "hrcbqbpsjlwvnc5qxmo4hjws",
"inchikey": "NGQFKZCCPNRCCG-UHFFFAOYSA-N",
"smiles": "COc1nc(N)nc(-c2cccc(F)c2)c1-c1ccncc1"
},
"children": [
{
"id": "cmisc09wp00527qddjik33oyx",
"routeId": "cmisc09wp00507qddwu56xay3",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc09wp00517qddcros7iux",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc09wq00537qddptrko8ms",
"routeId": "cmisc09wp00507qddwu56xay3",
"moleculeId": "pftpxb39ktf3srk35ubxa98u",
"parentId": "cmisc09wp00517qddcros7iux",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090030023A1;0198;661007\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:20].O=[c:19]1[c:12](-[c:13]2[cH:14][cH:15][n:16][cH:17][cH:18]2)[c:4](-[c:5]2[cH:6][c:7]([F:8])[cH:9][cH:10][cH:11]2)[n:3][c:2]([NH2:1])[nH:21]1>>[NH2:1][c:2]1[n:3][c:4](-[c:5]2[cH:6][c:7]([F:8])[cH:9][cH:10][cH:11]2)[c:12](-[c:13]2[cH:14][cH:15][n:16][cH:17][cH:18]2)[c:19]([Cl:20])[n:21]1\"}",
"molecule": {
"id": "pftpxb39ktf3srk35ubxa98u",
"inchikey": "CVBIYDYLLHPKEU-UHFFFAOYSA-N",
"smiles": "Nc1nc(Cl)c(-c2ccncc2)c(-c2cccc(F)c2)n1"
},
"children": [
{
"id": "cmisc09wq00547qddoazbxiux",
"routeId": "cmisc09wp00507qddwu56xay3",
"moleculeId": "cya4dkmubsntt9eiq6a95j00",
"parentId": "cmisc09wq00537qddptrko8ms",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cya4dkmubsntt9eiq6a95j00",
"inchikey": "TYWXVCAFFDUXLQ-UHFFFAOYSA-N",
"smiles": "Nc1nc(-c2cccc(F)c2)c(-c2ccncc2)c(=O)[nH]1"
},
"children": []
},
{
"id": "cmisc09wq00557qddq0ubpjar",
"routeId": "cmisc09wp00507qddwu56xay3",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc09wq00537qddptrko8ms",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
}
]
}
}