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 Signature
a92c74fcad123bf4de397b8db9dd0e8158ae56aca75f7a0a8bc7e76710bfd868
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_302e50865fae0ea8759ca003",
"signature": "a92c74fcad123bf4de397b8db9dd0e8158ae56aca75f7a0a8bc7e76710bfd868",
"contentHash": "24ed87cab6b136866a80a5b9de6bc7c2fe8b72773319720bb74450d7f5dc93f5",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_1743d9e7ca2a94583ca72031",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08374",
"moleculeId": "sa_43eec09c4742954d522ee167",
"smiles": "COC(=O)C(=O)c1cn(C)c2cc(OCc3ccccc3)ccc12",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_43eec09c4742954d522ee167",
"inchikey": "UDYWPDSXKAEITG-UHFFFAOYSA-N",
"smiles": "COC(=O)C(=O)c1cn(C)c2cc(OCc3ccccc3)ccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8579",
"routeId": "sa_302e50865fae0ea8759ca003",
"moleculeId": "sa_43eec09c4742954d522ee167",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_43eec09c4742954d522ee167",
"inchikey": "UDYWPDSXKAEITG-UHFFFAOYSA-N",
"smiles": "COC(=O)C(=O)c1cn(C)c2cc(OCc3ccccc3)ccc12"
},
"smiles": "COC(=O)C(=O)c1cn(C)c2cc(OCc3ccccc3)ccc12",
"reactionStepId": "sa_3dc3cf2a8039db6ba3dd2a0c",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_3dc3cf2a8039db6ba3dd2a0c",
"reactionHash": "8f5fa63f1f7fa5964123ee88e2aeb78e80bc16b1e73b8ec662f9f2ad74e28f22"
},
"children": [
{
"id": "8580",
"routeId": "sa_302e50865fae0ea8759ca003",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "8579",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8581",
"routeId": "sa_302e50865fae0ea8759ca003",
"moleculeId": "sa_71adb52acd05ffb1ebad3af6",
"parentId": "8579",
"isLeaf": false,
"molecule": {
"id": "sa_71adb52acd05ffb1ebad3af6",
"inchikey": "MIZNLOQJTYKTDH-UHFFFAOYSA-N",
"smiles": "COC(=O)C(=O)c1c[nH]c2cc(OCc3ccccc3)ccc12"
},
"smiles": "COC(=O)C(=O)c1c[nH]c2cc(OCc3ccccc3)ccc12",
"reactionStepId": "sa_3d02e60fba826526d86cc9a1",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_3d02e60fba826526d86cc9a1",
"reactionHash": "043bdb7e4974000a1f438d53c99c220c44367479b4e4d6152768eec4aa85abff"
},
"children": [
{
"id": "8582",
"routeId": "sa_302e50865fae0ea8759ca003",
"moleculeId": "sa_83e7d4ec882b44062b48ca58",
"parentId": "8581",
"isLeaf": true,
"molecule": {
"id": "sa_83e7d4ec882b44062b48ca58",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"smiles": "O=C(Cl)C(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8583",
"routeId": "sa_302e50865fae0ea8759ca003",
"moleculeId": "sa_559ce6baabcd300591d787b0",
"parentId": "8581",
"isLeaf": true,
"molecule": {
"id": "sa_559ce6baabcd300591d787b0",
"inchikey": "FPMICYBCFBLGOZ-UHFFFAOYSA-N",
"smiles": "c1ccc(COc2ccc3cc[nH]c3c2)cc1"
},
"smiles": "c1ccc(COc2ccc3cc[nH]c3c2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8584",
"routeId": "sa_302e50865fae0ea8759ca003",
"moleculeId": "sa_061a3efbe4d30c2cc87d48e7",
"parentId": "8581",
"isLeaf": true,
"molecule": {
"id": "sa_061a3efbe4d30c2cc87d48e7",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"smiles": "CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}