Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)C(=O)c1cn(C)c2cc(OCc3ccccc3)ccc12
InChiKey
UDYWPDSXKAEITG-UHFFFAOYSA-N
Route Content Hash
8d66d43f8d7155f9ebaf990c31ac20ca06294f31ffe6b7956ef6d7ed7fef06f2
Route Signature
ce3a7b6d5811a50fb3f943038a473da56ce42acb2c73eb7c2dee339ae4846356
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": "cmisbzzrr00fu19ddmp6l2vwy",
"signature": "ce3a7b6d5811a50fb3f943038a473da56ce42acb2c73eb7c2dee339ae4846356",
"contentHash": "8d66d43f8d7155f9ebaf990c31ac20ca06294f31ffe6b7956ef6d7ed7fef06f2",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzrr00ft19ddhrlaw335",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08374",
"moleculeId": "tdbnc7kj63vxj71oasbma7m2",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tdbnc7kj63vxj71oasbma7m2",
"inchikey": "UDYWPDSXKAEITG-UHFFFAOYSA-N",
"smiles": "COC(=O)C(=O)c1cn(C)c2cc(OCc3ccccc3)ccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzrr00fv19ddn726avsb",
"routeId": "cmisbzzrr00fu19ddmp6l2vwy",
"moleculeId": "tdbnc7kj63vxj71oasbma7m2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07863302B2;0205;1041595\",\"rsmi\":\"I[CH3:10].[CH3:1][O:2][C:3](=[O:4])[C:5](=[O:6])[c:7]1[cH:8][nH:9][c:11]2[cH:12][c:13]([O:14][CH2:15][c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[cH:22][cH:23][c:24]12>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[C:5](=[O:6])[c:7]1[cH:8][n:9]([CH3:10])[c:11]2[cH:12][c:13]([O:14][CH2:15][c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[cH:22][cH:23][c:24]12\"}",
"molecule": {
"id": "tdbnc7kj63vxj71oasbma7m2",
"inchikey": "UDYWPDSXKAEITG-UHFFFAOYSA-N",
"smiles": "COC(=O)C(=O)c1cn(C)c2cc(OCc3ccccc3)ccc12"
},
"children": [
{
"id": "cmisbzzrr00fw19dd2igumy1x",
"routeId": "cmisbzzrr00fu19ddmp6l2vwy",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisbzzrr00fv19ddn726avsb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisbzzrs00fx19ddd65vgfus",
"routeId": "cmisbzzrr00fu19ddmp6l2vwy",
"moleculeId": "fi029kbe2l5uotz1z8sf35rv",
"parentId": "cmisbzzrr00fv19ddn726avsb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07863302B2;0204;1041594\",\"rsmi\":\"Cl[C:3](=[O:4])[C:5](Cl)=[O:6].[CH3:1][OH:2].[cH:7]1[cH:8][nH:9][c:10]2[cH:11][c:12]([O:13][CH2:14][c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[cH:21][cH:22][c:23]12>CCOCC.[Na+]>[CH3:1][O:2][C:3](=[O:4])[C:5](=[O:6])[c:7]1[cH:8][nH:9][c:10]2[cH:11][c:12]([O:13][CH2:14][c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[cH:21][cH:22][c:23]12\"}",
"molecule": {
"id": "fi029kbe2l5uotz1z8sf35rv",
"inchikey": "MIZNLOQJTYKTDH-UHFFFAOYSA-N",
"smiles": "COC(=O)C(=O)c1c[nH]c2cc(OCc3ccccc3)ccc12"
},
"children": [
{
"id": "cmisbzzrs00fy19ddr4vqmiwd",
"routeId": "cmisbzzrr00fu19ddmp6l2vwy",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisbzzrs00fx19ddd65vgfus",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisbzzrs00fz19dd484lb2gj",
"routeId": "cmisbzzrr00fu19ddmp6l2vwy",
"moleculeId": "fw0t29y7yy7syjrkr0i131fb",
"parentId": "cmisbzzrs00fx19ddd65vgfus",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fw0t29y7yy7syjrkr0i131fb",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"children": []
},
{
"id": "cmisbzzrs00g019ddendsqio5",
"routeId": "cmisbzzrr00fu19ddmp6l2vwy",
"moleculeId": "a9xjwmp31r8e9m9105mzs6to",
"parentId": "cmisbzzrs00fx19ddd65vgfus",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a9xjwmp31r8e9m9105mzs6to",
"inchikey": "FPMICYBCFBLGOZ-UHFFFAOYSA-N",
"smiles": "c1ccc(COc2ccc3cc[nH]c3c2)cc1"
},
"children": []
}
]
}
]
}
}