Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ccc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1
InChiKey
FKDWIFDBEKDYPT-UHFFFAOYSA-N
Route Content Hash
25fe9dc7c7e81c40b6409339fa03d741a43964015bba7a805a894fc27330406d
Route Signature
4d679fa206b4ad0d12d294f56604d29415f211bbfb74378e379f30e061e79ec7
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": "cmisbzzzl018j19ddo4vgg93t",
"signature": "4d679fa206b4ad0d12d294f56604d29415f211bbfb74378e379f30e061e79ec7",
"contentHash": "25fe9dc7c7e81c40b6409339fa03d741a43964015bba7a805a894fc27330406d",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzzl018i19ddfcgnffxo",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-06867",
"moleculeId": "tq608ypk6gjulkmh0iav1zni",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tq608ypk6gjulkmh0iav1zni",
"inchikey": "FKDWIFDBEKDYPT-UHFFFAOYSA-N",
"smiles": "Nc1ccc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzzm018k19dd28ehakfg",
"routeId": "cmisbzzzl018j19ddo4vgg93t",
"moleculeId": "tq608ypk6gjulkmh0iav1zni",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060194871A1;0127;383802\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]2[n:6][c:7]([CH2:8][N:9]3[CH2:10][CH2:11][CH:12]([c:13]4[cH:14][cH:15][cH:16][cH:17][cH:18]4)[CH2:19][CH2:20]3)[cH:21][cH:22][c:23]2[cH:24]1>C1CCOC1.CCO.[Pd]>[NH2:1][c:2]1[cH:3][cH:4][c:5]2[n:6][c:7]([CH2:8][N:9]3[CH2:10][CH2:11][CH:12]([c:13]4[cH:14][cH:15][cH:16][cH:17][cH:18]4)[CH2:19][CH2:20]3)[cH:21][cH:22][c:23]2[cH:24]1\"}",
"molecule": {
"id": "tq608ypk6gjulkmh0iav1zni",
"inchikey": "FKDWIFDBEKDYPT-UHFFFAOYSA-N",
"smiles": "Nc1ccc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1"
},
"children": [
{
"id": "cmisbzzzm018l19dd8loecgj4",
"routeId": "cmisbzzzl018j19ddo4vgg93t",
"moleculeId": "ime106mwzuf6zz7mlmhgwgub",
"parentId": "cmisbzzzm018k19dd28ehakfg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060194871A1;0126;383801\",\"rsmi\":\"Br[CH2:10][c:9]1[n:8][c:7]2[cH:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:26][c:25]2[cH:24][cH:23]1.[NH:11]1[CH2:12][CH2:13][CH:14]([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1>C1CCOC1.CCN(C(C)C)C(C)C>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]2[n:8][c:9]([CH2:10][N:11]3[CH2:12][CH2:13][CH:14]([c:15]4[cH:16][cH:17][cH:18][cH:19][cH:20]4)[CH2:21][CH2:22]3)[cH:23][cH:24][c:25]2[cH:26]1\"}",
"molecule": {
"id": "ime106mwzuf6zz7mlmhgwgub",
"inchikey": "ACDCXROWTQJSBF-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1"
},
"children": [
{
"id": "cmisbzzzm018m19ddprssum0f",
"routeId": "cmisbzzzl018j19ddo4vgg93t",
"moleculeId": "gsurqrxk37vthdz1crdt2dsa",
"parentId": "cmisbzzzm018l19dd8loecgj4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060194871A1;0125;383800\",\"rsmi\":\"O=C1CCC(=O)N1[Br:11].[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]2[n:8][c:9]([CH3:10])[cH:12][cH:13][c:14]2[cH:15]1>ClC(Cl)Cl>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]2[n:8][c:9]([CH2:10][Br:11])[cH:12][cH:13][c:14]2[cH:15]1\"}",
"molecule": {
"id": "gsurqrxk37vthdz1crdt2dsa",
"inchikey": "FXVPQFWEVKYLME-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc2nc(CBr)ccc2c1"
},
"children": [
{
"id": "cmisbzzzm018o19ddbu456pj9",
"routeId": "cmisbzzzl018j19ddo4vgg93t",
"moleculeId": "g7pbywgvfklc41pq1vtziwhd",
"parentId": "cmisbzzzm018m19ddprssum0f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "g7pbywgvfklc41pq1vtziwhd",
"inchikey": "DXDPHHQJZWWAEH-UHFFFAOYSA-N",
"smiles": "Cc1ccc2cc([N+](=O)[O-])ccc2n1"
},
"children": []
},
{
"id": "cmisbzzzm018p19dd1vef2hcn",
"routeId": "cmisbzzzl018j19ddo4vgg93t",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzzzm018m19ddprssum0f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
},
{
"id": "cmisbzzzm018n19dd94j76urr",
"routeId": "cmisbzzzl018j19ddo4vgg93t",
"moleculeId": "ny1daqqb714wkcktyoq9swu1",
"parentId": "cmisbzzzm018l19dd8loecgj4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ny1daqqb714wkcktyoq9swu1",
"inchikey": "UTBULQCHEUWJNV-UHFFFAOYSA-N",
"smiles": "c1ccc(C2CCNCC2)cc1"
},
"children": []
}
]
}
]
}
}