Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)OCC1CCCN(c2ccccc2C=O)C1
InChiKey
HERWBLCMSACENX-UHFFFAOYSA-N
Route Content Hash
4ec0dd12e608a7e83e51e0acedcadb92574f8788a7d8ad3f8f99be2e864cb9bd
Route Signature
9ffb7bd5c20de0131cdc27097f0275d10a23ef9dc09709e2f0b82cbdb41fb883
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": "cmisbzzrv00gb19ddlcr0rs9q",
"signature": "9ffb7bd5c20de0131cdc27097f0275d10a23ef9dc09709e2f0b82cbdb41fb883",
"contentHash": "4ec0dd12e608a7e83e51e0acedcadb92574f8788a7d8ad3f8f99be2e864cb9bd",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0crm00a4a8ddxwi1euys",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07730",
"moleculeId": "t3eaif8ew3de1wnrc4g065n2",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "t3eaif8ew3de1wnrc4g065n2",
"inchikey": "HERWBLCMSACENX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCC1CCCN(c2ccccc2C=O)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzrv00gc19ddq1r8bax1",
"routeId": "cmisbzzrv00gb19ddlcr0rs9q",
"moleculeId": "t3eaif8ew3de1wnrc4g065n2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090036489A1;0450;664242\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][CH:10]1[CH2:11][CH2:12][CH2:13][N:14]([c:15]2[c:16]([CH:17]=[O:18])[cH:19][cH:20][cH:21][cH:22]2)[CH2:23]1>CN(C)C=O.O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH:10]1[CH2:11][CH2:12][CH2:13][N:14]([c:15]2[c:16]([CH:17]=[O:18])[cH:19][cH:20][cH:21][cH:22]2)[CH2:23]1\"}",
"molecule": {
"id": "t3eaif8ew3de1wnrc4g065n2",
"inchikey": "HERWBLCMSACENX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCC1CCCN(c2ccccc2C=O)C1"
},
"children": [
{
"id": "cmisbzzrv00gd19ddafhafmaf",
"routeId": "cmisbzzrv00gb19ddlcr0rs9q",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzzrv00gc19ddq1r8bax1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzzrw00ge19ddh4lzjexu",
"routeId": "cmisbzzrv00gb19ddlcr0rs9q",
"moleculeId": "ms1gi3cdcsmangvzykuz1pbc",
"parentId": "cmisbzzrv00gc19ddq1r8bax1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090036489A1;0447;664241\",\"rsmi\":\"F[c:4]1[c:3]([CH:2]=[O:1])[cH:16][cH:15][cH:14][cH:13]1.[NH:5]1[CH2:6][CH2:7][CH2:8][CH:9]([CH2:10][OH:11])[CH2:12]1>CCCC[N+](CCCC)(CCCC)CCCC.CN(C)C=O.O.O=C(O)O.I.[K+].[K+]>[O:1]=[CH:2][c:3]1[c:4]([N:5]2[CH2:6][CH2:7][CH2:8][CH:9]([CH2:10][OH:11])[CH2:12]2)[cH:13][cH:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "ms1gi3cdcsmangvzykuz1pbc",
"inchikey": "OPFKESVAUOQJDY-UHFFFAOYSA-N",
"smiles": "O=Cc1ccccc1N1CCCC(CO)C1"
},
"children": [
{
"id": "cmisbzzrw00gf19ddfmpuuqgz",
"routeId": "cmisbzzrv00gb19ddlcr0rs9q",
"moleculeId": "maoizlsp5hnmadbgq0mg7vqd",
"parentId": "cmisbzzrw00ge19ddh4lzjexu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "maoizlsp5hnmadbgq0mg7vqd",
"inchikey": "ZWDVQMVZZYIAHO-UHFFFAOYSA-N",
"smiles": "O=Cc1ccccc1F"
},
"children": []
},
{
"id": "cmisbzzrw00gg19dd687jkqqo",
"routeId": "cmisbzzrv00gb19ddlcr0rs9q",
"moleculeId": "jtgzz0uzboxpfrdxjlqhn6ud",
"parentId": "cmisbzzrw00ge19ddh4lzjexu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jtgzz0uzboxpfrdxjlqhn6ud",
"inchikey": "VUNPWIPIOOMCPT-UHFFFAOYSA-N",
"smiles": "OCC1CCCNC1"
},
"children": []
}
]
}
]
}
}