Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)N1CCC(CCN)(NC(=O)OC(C)(C)C)CC1
InChiKey
LBGKFWABWSSOHR-UHFFFAOYSA-N
Route Signature
667d897a2fdc18ac4e884908fa9304a4fa1ceede79b5a3a00a08a2721366fc1e
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_4788f92ed15bf19480d74881",
"signature": "667d897a2fdc18ac4e884908fa9304a4fa1ceede79b5a3a00a08a2721366fc1e",
"contentHash": "f11670506574810bf25efac3996256dc8068271abc25c3e3c51669ed26351a0c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_87dd38a405b6668ca9306e59",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08644",
"moleculeId": "sa_5929d4d0994b647d353a91b3",
"smiles": "CCOC(=O)N1CCC(CCN)(NC(=O)OC(C)(C)C)CC1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_5929d4d0994b647d353a91b3",
"inchikey": "LBGKFWABWSSOHR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(CCN)(NC(=O)OC(C)(C)C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16456",
"routeId": "sa_4788f92ed15bf19480d74881",
"moleculeId": "sa_5929d4d0994b647d353a91b3",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_5929d4d0994b647d353a91b3",
"inchikey": "LBGKFWABWSSOHR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(CCN)(NC(=O)OC(C)(C)C)CC1"
},
"smiles": "CCOC(=O)N1CCC(CCN)(NC(=O)OC(C)(C)C)CC1",
"reactionStepId": "sa_34d0e990eab5766b967a1e90",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070010539A1;0127;421362\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C:9]([CH2:10][C:11]#[N:12])([NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[CH2:21][CH2:22]1>CO.[Ni]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C:9]([CH2:10][CH2:11][NH2:12])([NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[CH2:21][CH2:22]1\"},\"mapped_reaction_smiles\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C:9]([CH2:10][C:11]#[N:12])([NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[CH2:21][CH2:22]1>CO.[Ni]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C:9]([CH2:10][CH2:11][NH2:12])([NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[CH2:21][CH2:22]1\"}",
"reactionStep": {
"id": "sa_34d0e990eab5766b967a1e90",
"reactionHash": "6405495470fdd5aceb1e571365bd29f537756686cf75276c333473b737fa4f1a"
},
"children": [
{
"id": "16457",
"routeId": "sa_4788f92ed15bf19480d74881",
"moleculeId": "sa_1d10df8ba6296e1f30b59fb0",
"parentId": "16456",
"isLeaf": false,
"molecule": {
"id": "sa_1d10df8ba6296e1f30b59fb0",
"inchikey": "VQUOUFAWWHTZLO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(CC#N)(NC(=O)OC(C)(C)C)CC1"
},
"smiles": "CCOC(=O)N1CCC(CC#N)(NC(=O)OC(C)(C)C)CC1",
"reactionStepId": "sa_55c868ccb989e04cc045f024",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070010539A1;0124;421361\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20].[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C:9]([CH2:10][C:11]#[N:12])([NH2:13])[CH2:21][CH2:22]1>C1CCOC1.CCN(CC)CC.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C:9]([CH2:10][C:11]#[N:12])([NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[CH2:21][CH2:22]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)O[C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20].[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C:9]([CH2:10][C:11]#[N:12])([NH2:13])[CH2:21][CH2:22]1>C1CCOC1.CCN(CC)CC.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C:9]([CH2:10][C:11]#[N:12])([NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[CH2:21][CH2:22]1\"}",
"reactionStep": {
"id": "sa_55c868ccb989e04cc045f024",
"reactionHash": "aaac61d9463a9fa1127912cfc93c759a40b961ccdcf790f07b10d9361cf9a95e"
},
"children": [
{
"id": "16458",
"routeId": "sa_4788f92ed15bf19480d74881",
"moleculeId": "sa_b273d4d4546165bca2b249b5",
"parentId": "16457",
"isLeaf": true,
"molecule": {
"id": "sa_b273d4d4546165bca2b249b5",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16459",
"routeId": "sa_4788f92ed15bf19480d74881",
"moleculeId": "sa_969c54eb59d2d26c19756257",
"parentId": "16457",
"isLeaf": true,
"molecule": {
"id": "sa_969c54eb59d2d26c19756257",
"inchikey": "HTPGCUJLDRTPJE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(N)(CC#N)CC1"
},
"smiles": "CCOC(=O)N1CCC(N)(CC#N)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}