Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC(=O)O)cc3)C2c2ccc(C(C)(C)C)cc2)s1
InChiKey
HQMHIVGTRAFDDV-UHFFFAOYSA-N
Route Content Hash
ad4b2c919132472c7901c7366f9a0a96a8c6d2de2a858424dbc20ff959cd72fd
Route Signature
1458a73aac0c0f08d4ce3a3a58ea9712675c7a0f1421b3ba5e063ceed04ff366
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": "cmisbzzo3003d19ddec1xc4sp",
"signature": "1458a73aac0c0f08d4ce3a3a58ea9712675c7a0f1421b3ba5e063ceed04ff366",
"contentHash": "ad4b2c919132472c7901c7366f9a0a96a8c6d2de2a858424dbc20ff959cd72fd",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cp30023a8ddkjbnlnxy",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06249",
"moleculeId": "ttrear33h9o57xqmwsugc3rg",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ttrear33h9o57xqmwsugc3rg",
"inchikey": "HQMHIVGTRAFDDV-UHFFFAOYSA-N",
"smiles": "Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC(=O)O)cc3)C2c2ccc(C(C)(C)C)cc2)s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzo3003e19ddeqygi9r2",
"routeId": "cmisbzzo3003d19ddec1xc4sp",
"moleculeId": "ttrear33h9o57xqmwsugc3rg",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120189579A1;0099;1245096\",\"rsmi\":\"CCO[C:7](=[O:8])[C:9]([OH:10])=[CH:11][C:12](=[O:13])[c:14]1[cH:15][cH:16][c:17]([O:18][CH2:19][C:20](=[O:21])[OH:22])[cH:23][cH:24]1.O=[CH:25][c:26]1[cH:27][cH:28][c:29]([C:30]([CH3:31])([CH3:32])[CH3:33])[cH:34][cH:35]1.[CH3:1][c:2]1[n:3][n:4][c:5]([NH2:6])[s:36]1>>[CH3:1][c:2]1[n:3][n:4][c:5]([N:6]2[C:7](=[O:8])[C:9]([OH:10])=[C:11]([C:12](=[O:13])[c:14]3[cH:15][cH:16][c:17]([O:18][CH2:19][C:20](=[O:21])[OH:22])[cH:23][cH:24]3)[CH:25]2[c:26]2[cH:27][cH:28][c:29]([C:30]([CH3:31])([CH3:32])[CH3:33])[cH:34][cH:35]2)[s:36]1\"}",
"molecule": {
"id": "ttrear33h9o57xqmwsugc3rg",
"inchikey": "HQMHIVGTRAFDDV-UHFFFAOYSA-N",
"smiles": "Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC(=O)O)cc3)C2c2ccc(C(C)(C)C)cc2)s1"
},
"children": [
{
"id": "cmisbzzo3003f19dd0j5sea8h",
"routeId": "cmisbzzo3003d19ddec1xc4sp",
"moleculeId": "trnqs1ob5s5vrvauhhmyy5cl",
"parentId": "cmisbzzo3003e19ddeqygi9r2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "trnqs1ob5s5vrvauhhmyy5cl",
"inchikey": "OTXINXDGSUFPNU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(C=O)cc1"
},
"children": []
},
{
"id": "cmisbzzo3003g19ddo0i87bdv",
"routeId": "cmisbzzo3003d19ddec1xc4sp",
"moleculeId": "fh5ruvdrc4ggreaixl6y7h3y",
"parentId": "cmisbzzo3003e19ddeqygi9r2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120189579A1;0146;1245126\",\"rsmi\":\"CCO[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])=[O:7].[CH3:8][C:9](=[O:10])[c:11]1[cH:12][cH:13][c:14]([O:15][CH2:16][C:17](=[O:18])[OH:19])[cH:20][cH:21]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([OH:7])=[CH:8][C:9](=[O:10])[c:11]1[cH:12][cH:13][c:14]([O:15][CH2:16][C:17](=[O:18])[OH:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "fh5ruvdrc4ggreaixl6y7h3y",
"inchikey": "HFFCJVWKRPMFIA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(O)=CC(=O)c1ccc(OCC(=O)O)cc1"
},
"children": [
{
"id": "cmisbzzo4003i19dddjfyxyay",
"routeId": "cmisbzzo3003d19ddec1xc4sp",
"moleculeId": "mga55605nuzbuz4rh1u2qqn6",
"parentId": "cmisbzzo3003g19ddo0i87bdv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mga55605nuzbuz4rh1u2qqn6",
"inchikey": "KMXZEXUYXUMHEQ-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(OCC(=O)O)cc1"
},
"children": []
},
{
"id": "cmisbzzo5003j19dds2twu5oz",
"routeId": "cmisbzzo3003d19ddec1xc4sp",
"moleculeId": "xkkag5bit55pvgpjepliywrf",
"parentId": "cmisbzzo3003g19ddo0i87bdv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xkkag5bit55pvgpjepliywrf",
"inchikey": "WYACBZDAHNBPPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)OCC"
},
"children": []
}
]
},
{
"id": "cmisbzzo4003h19ddyjpzd4x2",
"routeId": "cmisbzzo3003d19ddec1xc4sp",
"moleculeId": "tukhdpf4hatrsrfteqz6pall",
"parentId": "cmisbzzo3003e19ddeqygi9r2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tukhdpf4hatrsrfteqz6pall",
"inchikey": "HMPUHXCGUHDVBI-UHFFFAOYSA-N",
"smiles": "Cc1n[nH]c(=N)s1"
},
"children": []
}
]
}
}