Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)CNC(=O)CN1CCCC1=O
InChiKey
QWHNRZQASAYENQ-UHFFFAOYSA-N
Route Signature
20c2b54bc02e52e15d82fa190b4fcfcd4db8b45dc1278798b2caca49dca2190e
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_97576908e748d25211e03da1",
"signature": "20c2b54bc02e52e15d82fa190b4fcfcd4db8b45dc1278798b2caca49dca2190e",
"contentHash": "92c69e5ebd255c817c645cc7e5ae574d5436015bf90a1af8dff7550b575b257f",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_b041c88721aba99a205769ef",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05665",
"moleculeId": "sa_78c337b7fec653f676a8ae58",
"smiles": "CNC(=O)CNC(=O)CN1CCCC1=O",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_78c337b7fec653f676a8ae58",
"inchikey": "QWHNRZQASAYENQ-UHFFFAOYSA-N",
"smiles": "CNC(=O)CNC(=O)CN1CCCC1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7756",
"routeId": "sa_97576908e748d25211e03da1",
"moleculeId": "sa_78c337b7fec653f676a8ae58",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_78c337b7fec653f676a8ae58",
"inchikey": "QWHNRZQASAYENQ-UHFFFAOYSA-N",
"smiles": "CNC(=O)CNC(=O)CN1CCCC1=O"
},
"smiles": "CNC(=O)CNC(=O)CN1CCCC1=O",
"reactionStepId": "sa_bd4774300968336cd0ba28ff",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04162325;;58176\",\"rsmi\":\"CCO[C:3](=[O:4])[CH2:5][NH:6][C:7](=[O:8])[CH2:9][N:10]1[CH2:11][CH2:12][CH2:13][C:14]1=[O:15].[CH3:1][NH2:2]>>[CH3:1][NH:2][C:3](=[O:4])[CH2:5][NH:6][C:7](=[O:8])[CH2:9][N:10]1[CH2:11][CH2:12][CH2:13][C:14]1=[O:15]\"},\"mapped_reaction_smiles\":\"CCO[C:3](=[O:4])[CH2:5][NH:6][C:7](=[O:8])[CH2:9][N:10]1[CH2:11][CH2:12][CH2:13][C:14]1=[O:15].[CH3:1][NH2:2]>>[CH3:1][NH:2][C:3](=[O:4])[CH2:5][NH:6][C:7](=[O:8])[CH2:9][N:10]1[CH2:11][CH2:12][CH2:13][C:14]1=[O:15]\"}",
"reactionStep": {
"id": "sa_bd4774300968336cd0ba28ff",
"reactionHash": "42e522f6b11786511445888cff39ccf11831ee9296ce25cda2dec0b0d6615434"
},
"children": [
{
"id": "7757",
"routeId": "sa_97576908e748d25211e03da1",
"moleculeId": "sa_e00cdbb7fb9d3ecf114a19d3",
"parentId": "7756",
"isLeaf": true,
"molecule": {
"id": "sa_e00cdbb7fb9d3ecf114a19d3",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"smiles": "CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7758",
"routeId": "sa_97576908e748d25211e03da1",
"moleculeId": "sa_67a41fca9f4cd0f7cb29a89b",
"parentId": "7756",
"isLeaf": false,
"molecule": {
"id": "sa_67a41fca9f4cd0f7cb29a89b",
"inchikey": "VKGDUWNNSTVCRJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CNC(=O)CN1CCCC1=O"
},
"smiles": "CCOC(=O)CNC(=O)CN1CCCC1=O",
"reactionStepId": "sa_461870826fc8eba2cfd63287",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04162325;;58172\",\"rsmi\":\"O=[C:8]([OH:9])[CH2:10][N:11]1[CH2:12][CH2:13][CH2:14][C:15]1=[O:16].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][NH2:7]>C(=NC1CCCCC1)=NC1CCCCC1.CC(=O)O.CCN(CC)CC.Cl.Cl.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][NH:7][C:8](=[O:9])[CH2:10][N:11]1[CH2:12][CH2:13][CH2:14][C:15]1=[O:16]\"},\"mapped_reaction_smiles\":\"O=[C:8]([OH:9])[CH2:10][N:11]1[CH2:12][CH2:13][CH2:14][C:15]1=[O:16].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][NH2:7]>C(=NC1CCCCC1)=NC1CCCCC1.CC(=O)O.CCN(CC)CC.Cl.Cl.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][NH:7][C:8](=[O:9])[CH2:10][N:11]1[CH2:12][CH2:13][CH2:14][C:15]1=[O:16]\"}",
"reactionStep": {
"id": "sa_461870826fc8eba2cfd63287",
"reactionHash": "eec951c24928e29ae215d8c3e3a0ddc72338ef42ef6bb55fa0061a57f3aaa5cf"
},
"children": [
{
"id": "7759",
"routeId": "sa_97576908e748d25211e03da1",
"moleculeId": "sa_d99dd85576f33fae3d74cb3f",
"parentId": "7758",
"isLeaf": true,
"molecule": {
"id": "sa_d99dd85576f33fae3d74cb3f",
"inchikey": "JGPIWNNFLKDTSR-UHFFFAOYSA-N",
"smiles": "O=C(O)CN1CCCC1=O"
},
"smiles": "O=C(O)CN1CCCC1=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7760",
"routeId": "sa_97576908e748d25211e03da1",
"moleculeId": "sa_5da542da814f200bfe883593",
"parentId": "7758",
"isLeaf": true,
"molecule": {
"id": "sa_5da542da814f200bfe883593",
"inchikey": "NTNZTEQNFHNYBC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CN"
},
"smiles": "CCOC(=O)CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}