Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(SCC(=O)NCCc2ccccc2)nc(N)n1
InChiKey
NPEYGWLMSKWQAU-UHFFFAOYSA-N
Route Content Hash
acbc59e61e2d9fb32bbeb010c745135d493588451faa7cdc1cfdd15062435a81
Route Signature
7d8fb93c60211bcc90e3e3e22bc3f0208eedadbcc9383072f83a91402cc1cacc
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": "cmisbzzsh00ie19ddswwqqvxy",
"signature": "7d8fb93c60211bcc90e3e3e22bc3f0208eedadbcc9383072f83a91402cc1cacc",
"contentHash": "acbc59e61e2d9fb32bbeb010c745135d493588451faa7cdc1cfdd15062435a81",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0crz00bba8ddsifpvtqz",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-08887",
"moleculeId": "bl56sbib1rvo75aqrm9rpsbk",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "bl56sbib1rvo75aqrm9rpsbk",
"inchikey": "NPEYGWLMSKWQAU-UHFFFAOYSA-N",
"smiles": "Cc1cc(SCC(=O)NCCc2ccccc2)nc(N)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzsi00if19ddy7p3imcz",
"routeId": "cmisbzzsh00ie19ddswwqqvxy",
"moleculeId": "bl56sbib1rvo75aqrm9rpsbk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04117131;;47029\",\"rsmi\":\"CCO[C:7]([CH2:6][S:5][c:4]1[cH:3][c:2]([CH3:1])[n:21][c:19]([NH2:20])[n:18]1)=[O:8].[NH2:9][CH2:10][CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1>CO>[CH3:1][c:2]1[cH:3][c:4]([S:5][CH2:6][C:7](=[O:8])[NH:9][CH2:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[n:18][c:19]([NH2:20])[n:21]1\"}",
"molecule": {
"id": "bl56sbib1rvo75aqrm9rpsbk",
"inchikey": "NPEYGWLMSKWQAU-UHFFFAOYSA-N",
"smiles": "Cc1cc(SCC(=O)NCCc2ccccc2)nc(N)n1"
},
"children": [
{
"id": "cmisbzzsi00ig19ddph2vg8f8",
"routeId": "cmisbzzsh00ie19ddswwqqvxy",
"moleculeId": "gbzdug68m2cqkq7m5si5r1oc",
"parentId": "cmisbzzsi00if19ddy7p3imcz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04117131;;47028\",\"rsmi\":\"Cl[c:8]1[n:9][c:10]([NH2:11])[n:12][c:13]([CH3:14])[cH:15]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][SH:7]>CCO.[Na]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][S:7][c:8]1[n:9][c:10]([NH2:11])[n:12][c:13]([CH3:14])[cH:15]1\"}",
"molecule": {
"id": "gbzdug68m2cqkq7m5si5r1oc",
"inchikey": "PZQODSJREVUUEZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CSc1cc(C)nc(N)n1"
},
"children": [
{
"id": "cmisbzzsi00ii19ddg6hc5xd9",
"routeId": "cmisbzzsh00ie19ddswwqqvxy",
"moleculeId": "l5thmc3vqsdvujb3ne522qyg",
"parentId": "cmisbzzsi00ig19ddph2vg8f8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l5thmc3vqsdvujb3ne522qyg",
"inchikey": "PVBRSNZAOAJRKO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CS"
},
"children": []
},
{
"id": "cmisbzzsi00ij19ddep359m3d",
"routeId": "cmisbzzsh00ie19ddswwqqvxy",
"moleculeId": "nv7laptzwg12deda3d0gk6hb",
"parentId": "cmisbzzsi00ig19ddph2vg8f8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nv7laptzwg12deda3d0gk6hb",
"inchikey": "NPTGVVKPLWFPPX-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)nc(=N)[nH]1"
},
"children": []
}
]
},
{
"id": "cmisbzzsi00ih19dddb3t4ibh",
"routeId": "cmisbzzsh00ie19ddswwqqvxy",
"moleculeId": "qhc4uauzsuwydicykmlex4hr",
"parentId": "cmisbzzsi00if19ddy7p3imcz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qhc4uauzsuwydicykmlex4hr",
"inchikey": "BHHGXPLMPWCGHP-UHFFFAOYSA-N",
"smiles": "NCCc1ccccc1"
},
"children": []
}
]
}
}