Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(CN2CC[C@H](O[Si](C)(C)C(C)(C)C)C2=O)cc1
InChiKey
GZUJTNCFQJNPBB-INIZCTEOSA-N
Route Content Hash
2d68b53142cc6f1dd3e69b3fb7e458f98b953e309ca8e173704faf9c39367bb4
Route Signature
83e40f07a8345ca986354cbc230cdd5b09351d3d0eb54d10619b5e9f329828e2
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": "cmisc09zd00dv7qddatzrrvjf",
"signature": "83e40f07a8345ca986354cbc230cdd5b09351d3d0eb54d10619b5e9f329828e2",
"contentHash": "2d68b53142cc6f1dd3e69b3fb7e458f98b953e309ca8e173704faf9c39367bb4",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09zd00du7qdd0l3qffss",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09524",
"moleculeId": "tbmmktrld5bmfupknhy3sgnw",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tbmmktrld5bmfupknhy3sgnw",
"inchikey": "GZUJTNCFQJNPBB-INIZCTEOSA-N",
"smiles": "Cc1ccc(CN2CC[C@H](O[Si](C)(C)C(C)(C)C)C2=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09ze00dw7qddd9i8zmxm",
"routeId": "cmisc09zd00dv7qddatzrrvjf",
"moleculeId": "tbmmktrld5bmfupknhy3sgnw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160030456A1;0035;1830329\",\"rsmi\":\"Br[CH2:6][c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:22][cH:21]1.[NH:7]1[CH2:8][CH2:9][C@H:10]([O:11][Si:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[CH3:18])[C:19]1=[O:20]>C1CCOC1.[HH].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][N:7]2[CH2:8][CH2:9][C@H:10]([O:11][Si:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[CH3:18])[C:19]2=[O:20])[cH:21][cH:22]1\"}",
"molecule": {
"id": "tbmmktrld5bmfupknhy3sgnw",
"inchikey": "GZUJTNCFQJNPBB-INIZCTEOSA-N",
"smiles": "Cc1ccc(CN2CC[C@H](O[Si](C)(C)C(C)(C)C)C2=O)cc1"
},
"children": [
{
"id": "cmisc09ze00dx7qddxq2lsf59",
"routeId": "cmisc09zd00dv7qddatzrrvjf",
"moleculeId": "bcrs2wdwl77n41c0kd8ln8th",
"parentId": "cmisc09ze00dw7qddd9i8zmxm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160030456A1;0033;1830328\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][C@H:9]1[CH2:10][CH2:11][NH:12][C:13]1=[O:14]>CN(C)c1ccncc1.ClCCl.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][C@H:9]1[CH2:10][CH2:11][NH:12][C:13]1=[O:14]\"}",
"molecule": {
"id": "bcrs2wdwl77n41c0kd8ln8th",
"inchikey": "QEJCHYKXNFQQSM-QMMMGPOBSA-N",
"smiles": "CC(C)(C)[Si](C)(C)O[C@H]1CCNC1=O"
},
"children": [
{
"id": "cmisc09ze00dz7qddhh0fr20b",
"routeId": "cmisc09zd00dv7qddatzrrvjf",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisc09ze00dx7qddxq2lsf59",
"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": "cmisc09ze00e07qddpfve8mu0",
"routeId": "cmisc09zd00dv7qddatzrrvjf",
"moleculeId": "os1udhvw6a0gzhrvrxke5yh9",
"parentId": "cmisc09ze00dx7qddxq2lsf59",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "os1udhvw6a0gzhrvrxke5yh9",
"inchikey": "FRKGSNOMLIYPSH-VKHMYHEASA-N",
"smiles": "O=C1NCC[C@@H]1O"
},
"children": []
}
]
},
{
"id": "cmisc09ze00dy7qddq4l0ksct",
"routeId": "cmisc09zd00dv7qddatzrrvjf",
"moleculeId": "n6prnyevdpkyuqxzdeekoqam",
"parentId": "cmisc09ze00dw7qddd9i8zmxm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n6prnyevdpkyuqxzdeekoqam",
"inchikey": "WZRKSPFYXUXINF-UHFFFAOYSA-N",
"smiles": "Cc1ccc(CBr)cc1"
},
"children": []
}
]
}
}