Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(-n2cnnn2)cc1C(C)=O
InChiKey
ODVCUSQDEOTTET-UHFFFAOYSA-N
Route Content Hash
c78112faec140f86309e22254dab077d0b37bf1204509458e61a19e3bfe038d8
Route Signature
92ccb37c3729c9e7f4982e5a623533ad5b8ec3eb8c7e7de8d1fe371127e6af89
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzwn00xe19ddlvb54eu3",
"signature": "92ccb37c3729c9e7f4982e5a623533ad5b8ec3eb8c7e7de8d1fe371127e6af89",
"contentHash": "c78112faec140f86309e22254dab077d0b37bf1204509458e61a19e3bfe038d8",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzwn00xd19ddhy9llga2",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08969",
"moleculeId": "age22ccvny5yeqk13958atnl",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "age22ccvny5yeqk13958atnl",
"inchikey": "ODVCUSQDEOTTET-UHFFFAOYSA-N",
"smiles": "COc1ccc(-n2cnnn2)cc1C(C)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzwo00xf19ddd75jkmu2",
"routeId": "cmisbzzwn00xe19ddlvb54eu3",
"moleculeId": "age22ccvny5yeqk13958atnl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06096766;;479335\",\"rsmi\":\"CCO[CH:11](OCC)OCC.[CH3:1][O:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9]([NH2:10])[cH:15][cH:16]1.[N-:12]=[N+:13]=[N-:14]>CC(=O)O.[Na+]>[CH3:1][O:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9](-[n:10]2[cH:11][n:12][n:13][n:14]2)[cH:15][cH:16]1\"}",
"molecule": {
"id": "age22ccvny5yeqk13958atnl",
"inchikey": "ODVCUSQDEOTTET-UHFFFAOYSA-N",
"smiles": "COc1ccc(-n2cnnn2)cc1C(C)=O"
},
"children": [
{
"id": "cmisbzzwo00xg19dd2yioaopz",
"routeId": "cmisbzzwn00xe19ddlvb54eu3",
"moleculeId": "vldc024hwp2zyr0atmuxbcc9",
"parentId": "cmisbzzwo00xf19ddd75jkmu2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vldc024hwp2zyr0atmuxbcc9",
"inchikey": "GKASDNZWUGIAMG-UHFFFAOYSA-N",
"smiles": "CCOC(OCC)OCC"
},
"children": []
},
{
"id": "cmisbzzwo00xh19ddzgxv6rp6",
"routeId": "cmisbzzwn00xe19ddlvb54eu3",
"moleculeId": "i73xr6u65ppgt92nx8qes5me",
"parentId": "cmisbzzwo00xf19ddd75jkmu2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06096766;;479334\",\"rsmi\":\"CC(=O)[NH:10][c:9]1[cH:8][c:4]([C:5]([CH3:6])=[O:7])[c:3]([O:2][CH3:1])[cH:12][cH:11]1>CCO.Cl>[CH3:1][O:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9]([NH2:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "i73xr6u65ppgt92nx8qes5me",
"inchikey": "AIDRUCBIROYFNK-UHFFFAOYSA-N",
"smiles": "COc1ccc(N)cc1C(C)=O"
},
"children": [
{
"id": "cmisbzzwo00xj19ddrtdquk8j",
"routeId": "cmisbzzwn00xe19ddlvb54eu3",
"moleculeId": "d05u0t0jj9t1hdffa93u9fgh",
"parentId": "cmisbzzwo00xh19ddzgxv6rp6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06096766;;479333\",\"rsmi\":\"I[CH3:1].[OH:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9]([NH:10][C:11]([CH3:12])=[O:13])[cH:14][cH:15]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9]([NH:10][C:11]([CH3:12])=[O:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "d05u0t0jj9t1hdffa93u9fgh",
"inchikey": "AASQAKHOJXFRMC-UHFFFAOYSA-N",
"smiles": "COc1ccc(N=C(C)O)cc1C(C)=O"
},
"children": [
{
"id": "cmisbzzwo00xk19dd6o7k5jjz",
"routeId": "cmisbzzwn00xe19ddlvb54eu3",
"moleculeId": "o4lub9d8sse2u4cef6a0mlov",
"parentId": "cmisbzzwo00xj19ddrtdquk8j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "o4lub9d8sse2u4cef6a0mlov",
"inchikey": "DIQSYMRVTOVKQT-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cc(N=C(C)O)ccc1O"
},
"children": []
},
{
"id": "cmisbzzwo00xl19ddh0pty3wc",
"routeId": "cmisbzzwn00xe19ddlvb54eu3",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisbzzwo00xj19ddrtdquk8j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzwo00xi19dd5c9cix29",
"routeId": "cmisbzzwn00xe19ddlvb54eu3",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisbzzwo00xf19ddd75jkmu2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"children": []
}
]
}
}