Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCO[Si](CCCOCc1ccc(OC(=O)c2ccccc2)cc1)(OCC)OCC
InChiKey
TUWAHNRMLXYPCH-UHFFFAOYSA-N
Route Content Hash
967733f4aa96a4eb6cc8ae99188283041c5059273ca15cd3b68e1d05339266cd
Route Signature
25d411f0e65e4ac0270e04bb4027bf272164cf728df4240c03546cf0068265fb
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": "cmisc09yt00by7qddg7exf4ij",
"signature": "25d411f0e65e4ac0270e04bb4027bf272164cf728df4240c03546cf0068265fb",
"contentHash": "967733f4aa96a4eb6cc8ae99188283041c5059273ca15cd3b68e1d05339266cd",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09yt00bx7qddyqo16re3",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08962",
"moleculeId": "meyqb7jfnc76xd3lb7i3w4q0",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "meyqb7jfnc76xd3lb7i3w4q0",
"inchikey": "TUWAHNRMLXYPCH-UHFFFAOYSA-N",
"smiles": "CCO[Si](CCCOCc1ccc(OC(=O)c2ccccc2)cc1)(OCC)OCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09yt00bz7qddtfyex6cy",
"routeId": "cmisc09yt00by7qddg7exf4ij",
"moleculeId": "meyqb7jfnc76xd3lb7i3w4q0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150190335A1;0179;1717888\",\"rsmi\":\"I[CH2:7][CH2:6][CH2:5][Si:4]([O:3][CH2:2][CH3:1])([O:25][CH2:26][CH3:27])[O:28][CH2:29][CH3:30].[OH:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([O:14][C:15](=[O:16])[c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24]1>C1CCOC1.[HH].[Na+]>[CH3:1][CH2:2][O:3][Si:4]([CH2:5][CH2:6][CH2:7][O:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([O:14][C:15](=[O:16])[c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24]1)([O:25][CH2:26][CH3:27])[O:28][CH2:29][CH3:30]\"}",
"molecule": {
"id": "meyqb7jfnc76xd3lb7i3w4q0",
"inchikey": "TUWAHNRMLXYPCH-UHFFFAOYSA-N",
"smiles": "CCO[Si](CCCOCc1ccc(OC(=O)c2ccccc2)cc1)(OCC)OCC"
},
"children": [
{
"id": "cmisc09yt00c07qddbrfl8nef",
"routeId": "cmisc09yt00by7qddg7exf4ij",
"moleculeId": "fcw49chdehpjwifowc4gzh66",
"parentId": "cmisc09yt00bz7qddtfyex6cy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150190335A1;0176;1717887\",\"rsmi\":\"Cl[CH2:7][CH2:6][CH2:5][Si:4]([O:3][CH2:2][CH3:1])([O:9][CH2:10][CH3:11])[O:12][CH2:13][CH3:14].[IH:8]>CC(C)=O.[Na+]>[CH3:1][CH2:2][O:3][Si:4]([CH2:5][CH2:6][CH2:7][I:8])([O:9][CH2:10][CH3:11])[O:12][CH2:13][CH3:14]\"}",
"molecule": {
"id": "fcw49chdehpjwifowc4gzh66",
"inchikey": "MPPFOAIOEZRFPO-UHFFFAOYSA-N",
"smiles": "CCO[Si](CCCI)(OCC)OCC"
},
"children": [
{
"id": "cmisc09yu00c27qddckoluznu",
"routeId": "cmisc09yt00by7qddg7exf4ij",
"moleculeId": "zjhjj47uhzmb16z68eyszwp0",
"parentId": "cmisc09yt00c07qddbrfl8nef",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjhjj47uhzmb16z68eyszwp0",
"inchikey": "KSCAZPYHLGGNPZ-UHFFFAOYSA-N",
"smiles": "CCO[Si](CCCCl)(OCC)OCC"
},
"children": []
},
{
"id": "cmisc09yu00c37qddp6bdxr4q",
"routeId": "cmisc09yt00by7qddg7exf4ij",
"moleculeId": "s107gvlc4pzztfirosic0o7c",
"parentId": "cmisc09yt00c07qddbrfl8nef",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s107gvlc4pzztfirosic0o7c",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-N",
"smiles": "I"
},
"children": []
}
]
},
{
"id": "cmisc09yu00c17qddkj07ng1c",
"routeId": "cmisc09yt00by7qddg7exf4ij",
"moleculeId": "ynk01ovst33pipaz9g1pg1ix",
"parentId": "cmisc09yt00bz7qddtfyex6cy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ynk01ovst33pipaz9g1pg1ix",
"inchikey": "FQYHKNWLDQUNBE-UHFFFAOYSA-N",
"smiles": "O=C(Oc1ccc(CO)cc1)c1ccccc1"
},
"children": []
}
]
}
}