Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NCC1(O)C2CC3CC(C2)CC1C3
InChiKey
KTBCLFLXXIIDQR-UHFFFAOYSA-N
Route Content Hash
e009a7c78f01dc3dcbe229b134c8ad5b2185127d0e5b5a675eb4743c76ec7380
Route Signature
41d1ea5a51f79b8d66c709abef44d15f4bde8a4a2b84ea846552a46249fcc847
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": "cmisbzzng001n19ddoktg1xhy",
"signature": "41d1ea5a51f79b8d66c709abef44d15f4bde8a4a2b84ea846552a46249fcc847",
"contentHash": "e009a7c78f01dc3dcbe229b134c8ad5b2185127d0e5b5a675eb4743c76ec7380",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cop0011a8dd8s0ri525",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09675",
"moleculeId": "tzug73o8ndkebflhek9v64oj",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tzug73o8ndkebflhek9v64oj",
"inchikey": "KTBCLFLXXIIDQR-UHFFFAOYSA-N",
"smiles": "NCC1(O)C2CC3CC(C2)CC1C3"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzznh001o19ddmodr9x63",
"routeId": "cmisbzzng001n19ddoktg1xhy",
"moleculeId": "tzug73o8ndkebflhek9v64oj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04600782;;148359\",\"rsmi\":\"[N:1]#[C:2][C:3]1([OH:4])[CH:5]2[CH2:6][CH:7]3[CH2:8][CH:9]([CH2:10]2)[CH2:11][CH:12]1[CH2:13]3>C1CCCCC1.CCOCC.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[NH2:1][CH2:2][C:3]1([OH:4])[CH:5]2[CH2:6][CH:7]3[CH2:8][CH:9]([CH2:10]2)[CH2:11][CH:12]1[CH2:13]3\"}",
"molecule": {
"id": "tzug73o8ndkebflhek9v64oj",
"inchikey": "KTBCLFLXXIIDQR-UHFFFAOYSA-N",
"smiles": "NCC1(O)C2CC3CC(C2)CC1C3"
},
"children": [
{
"id": "cmisbzznh001p19ddr296iv9f",
"routeId": "cmisbzzng001n19ddoktg1xhy",
"moleculeId": "fpl26px1ngyyz7y9so6nd26w",
"parentId": "cmisbzznh001o19ddmodr9x63",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04600782;;148358\",\"rsmi\":\"[C:3]1(=[O:4])[CH:5]2[CH2:6][CH:7]3[CH2:8][CH:9]([CH2:10]2)[CH2:11][CH:12]1[CH2:13]3.[N:1]#[CH:2]>CCOCC.CO.O=S(=O)(O)O.[Na+]>[N:1]#[C:2][C:3]1([OH:4])[CH:5]2[CH2:6][CH:7]3[CH2:8][CH:9]([CH2:10]2)[CH2:11][CH:12]1[CH2:13]3\"}",
"molecule": {
"id": "fpl26px1ngyyz7y9so6nd26w",
"inchikey": "PWBALRAGKNVJDX-UHFFFAOYSA-N",
"smiles": "N#CC1(O)C2CC3CC(C2)CC1C3"
},
"children": [
{
"id": "cmisbzzni001q19ddz77pth24",
"routeId": "cmisbzzng001n19ddoktg1xhy",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisbzznh001p19ddr296iv9f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisbzzni001r19dd00d8x2mq",
"routeId": "cmisbzzng001n19ddoktg1xhy",
"moleculeId": "znpk4dushsp6mtfrk5o202bd",
"parentId": "cmisbzznh001p19ddr296iv9f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "znpk4dushsp6mtfrk5o202bd",
"inchikey": "IYKFYARMMIESOX-UHFFFAOYSA-N",
"smiles": "O=C1C2CC3CC(C2)CC1C3"
},
"children": []
}
]
}
]
}
}