Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)CN(c1ccc(B2OCC(C)(C)CO2)cc1[N+](=O)[O-])C1CCCCC1
InChiKey
RWQIYDUBTCEIKB-UHFFFAOYSA-N
Route Content Hash
e31abde2267c921785d7d59c2b3fb4b94ae64fe5ad8300a497b8d2daec6cd67d
Route Signature
38141f241c7a490e321c7b725d74ad2469616183b03a97ece383f399de266d31
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": "cmisc0a4k00w87qddtse2b2j0",
"signature": "38141f241c7a490e321c7b725d74ad2469616183b03a97ece383f399de266d31",
"contentHash": "e31abde2267c921785d7d59c2b3fb4b94ae64fe5ad8300a497b8d2daec6cd67d",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a4k00w77qddi3zid3bs",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07288",
"moleculeId": "clnw1tynyirc1vy0orfz8gv2",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "clnw1tynyirc1vy0orfz8gv2",
"inchikey": "RWQIYDUBTCEIKB-UHFFFAOYSA-N",
"smiles": "CC(C)CN(c1ccc(B2OCC(C)(C)CO2)cc1[N+](=O)[O-])C1CCCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a4l00w97qdd6u82qo6m",
"routeId": "cmisc0a4k00w87qddtse2b2j0",
"moleculeId": "clnw1tynyirc1vy0orfz8gv2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160022619A1;0528;1825453\",\"rsmi\":\"Br[c:12]1[cH:11][c:7]([N+:8](=[O:9])[O-:10])[c:6]([N:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[CH:23]2[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28]2)[cH:22][cH:21]1.CC1(C)OCB([B:13]2[O:14][CH2:15][C:16]([CH3:17])([CH3:18])[CH2:19][O:20]2)CO1>CC(=O)O.CS(C)=O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][CH:2]([CH3:3])[CH2:4][N:5]([c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12]([B:13]2[O:14][CH2:15][C:16]([CH3:17])([CH3:18])[CH2:19][O:20]2)[cH:21][cH:22]1)[CH:23]1[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28]1\"}",
"molecule": {
"id": "clnw1tynyirc1vy0orfz8gv2",
"inchikey": "RWQIYDUBTCEIKB-UHFFFAOYSA-N",
"smiles": "CC(C)CN(c1ccc(B2OCC(C)(C)CO2)cc1[N+](=O)[O-])C1CCCCC1"
},
"children": [
{
"id": "cmisc0a4l00wa7qddwyh1o6e0",
"routeId": "cmisc0a4k00w87qddtse2b2j0",
"moleculeId": "e3i7ty7wovv5d9184s2g1yp1",
"parentId": "cmisc0a4l00w97qdd6u82qo6m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160022619A1;0527;1825452\",\"rsmi\":\"F[c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12]([Br:13])[cH:14][cH:15]1.[CH3:1][CH:2]([CH3:3])[CH2:4][NH:5][CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]1>>[CH3:1][CH:2]([CH3:3])[CH2:4][N:5]([c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12]([Br:13])[cH:14][cH:15]1)[CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]1\"}",
"molecule": {
"id": "e3i7ty7wovv5d9184s2g1yp1",
"inchikey": "GCKWQEGQAWYOGH-UHFFFAOYSA-N",
"smiles": "CC(C)CN(c1ccc(Br)cc1[N+](=O)[O-])C1CCCCC1"
},
"children": [
{
"id": "cmisc0a4l00wc7qddoi7sxaz0",
"routeId": "cmisc0a4k00w87qddtse2b2j0",
"moleculeId": "k9ynujqcttw1qi3qepgy24t9",
"parentId": "cmisc0a4l00wa7qddwyh1o6e0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160022619A1;0526;1825451\",\"rsmi\":\"O=[CH:4][CH:2]([CH3:1])[CH3:3].[NH2:5][CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]1>CO.B.[Na+]>[CH3:1][CH:2]([CH3:3])[CH2:4][NH:5][CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]1\"}",
"molecule": {
"id": "k9ynujqcttw1qi3qepgy24t9",
"inchikey": "ARHUUPGCYHESJV-UHFFFAOYSA-N",
"smiles": "CC(C)CNC1CCCCC1"
},
"children": [
{
"id": "cmisc0a4l00we7qddklxskl8w",
"routeId": "cmisc0a4k00w87qddtse2b2j0",
"moleculeId": "n94gjm067qwuq87klf9idncj",
"parentId": "cmisc0a4l00wc7qddoi7sxaz0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n94gjm067qwuq87klf9idncj",
"inchikey": "AMIMRNSIRUDHCM-UHFFFAOYSA-N",
"smiles": "CC(C)C=O"
},
"children": []
},
{
"id": "cmisc0a4l00wf7qddiv0gtbyo",
"routeId": "cmisc0a4k00w87qddtse2b2j0",
"moleculeId": "umtp6h6979mn2qbrbxbvmvik",
"parentId": "cmisc0a4l00wc7qddoi7sxaz0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "umtp6h6979mn2qbrbxbvmvik",
"inchikey": "PAFZNILMFXTMIY-UHFFFAOYSA-N",
"smiles": "NC1CCCCC1"
},
"children": []
}
]
},
{
"id": "cmisc0a4l00wd7qdd278otvhg",
"routeId": "cmisc0a4k00w87qddtse2b2j0",
"moleculeId": "ff1xls01e6zg1204ckmov7iq",
"parentId": "cmisc0a4l00wa7qddwyh1o6e0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ff1xls01e6zg1204ckmov7iq",
"inchikey": "UQEANKGXXSENNF-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(Br)ccc1F"
},
"children": []
}
]
},
{
"id": "cmisc0a4l00wb7qddf8urdzql",
"routeId": "cmisc0a4k00w87qddtse2b2j0",
"moleculeId": "z2jsflpaqtify9s3cydsu71w",
"parentId": "cmisc0a4l00w97qdd6u82qo6m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z2jsflpaqtify9s3cydsu71w",
"inchikey": "CEPRGFAIGVJKIS-UHFFFAOYSA-N",
"smiles": "CC1(C)COB(B2COC(C)(C)OC2)OC1"
},
"children": []
}
]
}
}