Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ccc(NC(=O)Nc2ccccc2I)c(O)c1
InChiKey
YRQTZTMQVYXFLH-UHFFFAOYSA-N
Route Content Hash
eb006571c5c7c0732adcaf9a0de0f3082689ca01286db2fae04d276f6f084f7b
Route Signature
0200d99a3447fcc4f2d1a59a24f9bbbbaadb16227d535e2b092c1ce0e8f1f44b
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": "cmisbzzr500dm19dd0ln3vl7n",
"signature": "0200d99a3447fcc4f2d1a59a24f9bbbbaadb16227d535e2b092c1ce0e8f1f44b",
"contentHash": "eb006571c5c7c0732adcaf9a0de0f3082689ca01286db2fae04d276f6f084f7b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzr500dl19ddz1cy3yqr",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-07246",
"moleculeId": "t6yisrom3dyzcu0rw37zavqd",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "t6yisrom3dyzcu0rw37zavqd",
"inchikey": "YRQTZTMQVYXFLH-UHFFFAOYSA-N",
"smiles": "Nc1ccc(NC(=O)Nc2ccccc2I)c(O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzr600dn19dd47saa3wb",
"routeId": "cmisbzzr500dm19dd0ln3vl7n",
"moleculeId": "t6yisrom3dyzcu0rw37zavqd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06180675B2;;500204\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([OH:5])[c:6]([NH:7][C:8](=[O:9])[NH:10][c:11]2[c:12]([I:13])[cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1>CCO.Cl[Sn](Cl)(Cl)Cl.O=C(O)O.[Na+]>[NH2:1][c:2]1[cH:3][c:4]([OH:5])[c:6]([NH:7][C:8](=[O:9])[NH:10][c:11]2[c:12]([I:13])[cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1\"}",
"molecule": {
"id": "t6yisrom3dyzcu0rw37zavqd",
"inchikey": "YRQTZTMQVYXFLH-UHFFFAOYSA-N",
"smiles": "Nc1ccc(NC(=O)Nc2ccccc2I)c(O)c1"
},
"children": [
{
"id": "cmisbzzr600do19dd47pnne5j",
"routeId": "cmisbzzr500dm19dd0ln3vl7n",
"moleculeId": "b260lfc6r4vt0x1rq5je9mt7",
"parentId": "cmisbzzr600dn19dd47saa3wb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06180675B2;;500159\",\"rsmi\":\"O[C:2](=[O:1])[c:15]1[c:16]([I:17])[cH:18][cH:19][cH:20][cH:21]1.[N-]=[N+]=[N:14]P(=O)(c1ccccc1)c1ccccc1.[NH2:3][c:4]1[c:5]([OH:6])[cH:7][c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13]1>CCN(CC)CC.CN(C)C=O>[O:1]=[C:2]([NH:3][c:4]1[c:5]([OH:6])[cH:7][c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13]1)[NH:14][c:15]1[c:16]([I:17])[cH:18][cH:19][cH:20][cH:21]1\"}",
"molecule": {
"id": "b260lfc6r4vt0x1rq5je9mt7",
"inchikey": "PMMYTIINRJXKSU-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1I"
},
"children": [
{
"id": "cmisbzzr600dp19dd55qd5rde",
"routeId": "cmisbzzr500dm19dd0ln3vl7n",
"moleculeId": "r59tcepip89qdvyv5uewsevl",
"parentId": "cmisbzzr600do19dd47pnne5j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r59tcepip89qdvyv5uewsevl",
"inchikey": "DOPJTDJKZNWLRB-UHFFFAOYSA-N",
"smiles": "Nc1ccc([N+](=O)[O-])cc1O"
},
"children": []
},
{
"id": "cmisbzzr600dq19ddixr4dzmc",
"routeId": "cmisbzzr500dm19dd0ln3vl7n",
"moleculeId": "je4a31oozgcof1l3c3eutv02",
"parentId": "cmisbzzr600do19dd47pnne5j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "je4a31oozgcof1l3c3eutv02",
"inchikey": "CJNZAXGUTKBIHP-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccccc1I"
},
"children": []
},
{
"id": "cmisbzzr600dr19ddfwp91aqq",
"routeId": "cmisbzzr500dm19dd0ln3vl7n",
"moleculeId": "u4lidylo469izlivzsn079o7",
"parentId": "cmisbzzr600do19dd47pnne5j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u4lidylo469izlivzsn079o7",
"inchikey": "MKRTXPORKIRPDG-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1"
},
"children": []
}
]
}
]
}
}