Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(-n2nc(C(C)(C)C)cc2N)cc1I
InChiKey
FCKXTOBJVDDINM-UHFFFAOYSA-N
Route Content Hash
0ac558318e67ee42b2a66fd2070605798eed0f22fff84f4206f593b254c0903f
Route Signature
3484454ab03a21749eac5d8e3f329f246e043936ae25bfae3c5cc39400ebbf9c
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": "cmisbzzqj00bc19ddqmhrr0u5",
"signature": "3484454ab03a21749eac5d8e3f329f246e043936ae25bfae3c5cc39400ebbf9c",
"contentHash": "0ac558318e67ee42b2a66fd2070605798eed0f22fff84f4206f593b254c0903f",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cqq0079a8ddiajrdx9n",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09904",
"moleculeId": "cf44o72ujgmlpmu4icfuelom",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cf44o72ujgmlpmu4icfuelom",
"inchikey": "FCKXTOBJVDDINM-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-n2nc(C(C)(C)C)cc2N)cc1I"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzqk00bd19dd9suftfiv",
"routeId": "cmisbzzqj00bc19ddqmhrr0u5",
"moleculeId": "cf44o72ujgmlpmu4icfuelom",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040019038A1;1416;128117\",\"rsmi\":\"O=[C:9]([C:10]([CH3:11])([CH3:12])[CH3:13])[CH2:14][C:15]#[N:16].[CH3:1][c:2]1[c:3]([I:4])[cH:5][c:6]([NH:7][NH2:8])[cH:17][cH:18]1>CCO.Cl.[Na+].O>[CH3:1][c:2]1[c:3]([I:4])[cH:5][c:6](-[n:7]2[n:8][c:9]([C:10]([CH3:11])([CH3:12])[CH3:13])[cH:14][c:15]2[NH2:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "cf44o72ujgmlpmu4icfuelom",
"inchikey": "FCKXTOBJVDDINM-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-n2nc(C(C)(C)C)cc2N)cc1I"
},
"children": [
{
"id": "cmisbzzqk00be19ddty7hv995",
"routeId": "cmisbzzqj00bc19ddqmhrr0u5",
"moleculeId": "f0bnfja7zzi7ktoqn234bznq",
"parentId": "cmisbzzqk00bd19dd9suftfiv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f0bnfja7zzi7ktoqn234bznq",
"inchikey": "MXZMACXOMZKYHJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(=O)CC#N"
},
"children": []
},
{
"id": "cmisbzzqk00bf19dd5ac5xkm2",
"routeId": "cmisbzzqj00bc19ddqmhrr0u5",
"moleculeId": "vqz5tmiupkyeddb76iz66rqn",
"parentId": "cmisbzzqk00bd19dd9suftfiv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040019038A1;1415;128116\",\"rsmi\":\"O=[N:8]O.[CH3:1][c:2]1[c:3]([I:4])[cH:5][c:6]([NH2:7])[cH:9][cH:10]1>Cl.Cl[Sn]Cl.O.O.O.[Na+].[Na+].O>[CH3:1][c:2]1[c:3]([I:4])[cH:5][c:6]([NH:7][NH2:8])[cH:9][cH:10]1\"}",
"molecule": {
"id": "vqz5tmiupkyeddb76iz66rqn",
"inchikey": "DBDHGKACBPLVQI-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NN)cc1I"
},
"children": [
{
"id": "cmisbzzqk00bg19ddno28wmtc",
"routeId": "cmisbzzqj00bc19ddqmhrr0u5",
"moleculeId": "dnu9kccg4mvuork8wh97aq25",
"parentId": "cmisbzzqk00bf19dd5ac5xkm2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dnu9kccg4mvuork8wh97aq25",
"inchikey": "RRUDMHNAMZFNEK-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)cc1I"
},
"children": []
},
{
"id": "cmisbzzqk00bh19dd05qns43n",
"routeId": "cmisbzzqj00bc19ddqmhrr0u5",
"moleculeId": "eim8uhc81su40lvbk2d1krnl",
"parentId": "cmisbzzqk00bf19dd5ac5xkm2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eim8uhc81su40lvbk2d1krnl",
"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-N",
"smiles": "[O-]N=[OH+]"
},
"children": []
}
]
}
]
}
}