Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NCc1cn(CCON2C(=O)c3ccccc3C2=O)nn1
InChiKey
RKSPDPFYBMCQQU-UHFFFAOYSA-N
Route Content Hash
6fd5f01e5c6b7809e1e9ffc37963b0eae95a7c8938e891e10b97c7b93eaa8166
Route Signature
6f120ded9afff90d98dc5517adea99ad8d6a9e8433fd0c98b5394fc21dedddfb
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzztp00mp19ddw4cj7nua",
"signature": "6f120ded9afff90d98dc5517adea99ad8d6a9e8433fd0c98b5394fc21dedddfb",
"contentHash": "6fd5f01e5c6b7809e1e9ffc37963b0eae95a7c8938e891e10b97c7b93eaa8166",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0csr00e4a8ddeepz9epv",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06883",
"moleculeId": "dpactrsrala5m00e7qrj82sy",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dpactrsrala5m00e7qrj82sy",
"inchikey": "RKSPDPFYBMCQQU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCc1cn(CCON2C(=O)c3ccccc3C2=O)nn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzztq00mq19dd2mhvayjc",
"routeId": "cmisbzztp00mp19ddw4cj7nua",
"moleculeId": "dpactrsrala5m00e7qrj82sy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120238488A1;0495;1272097\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][C:10]#[CH:11].[N:12]([CH2:13][CH2:14][O:15][N:16]1[C:17](=[O:18])[c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]2[C:25]1=[O:26])=[N+:27]=[N-:28]>CC(C)(C)O.ClCCl.O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=S(=O)(O)O.[Cu+2].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][c:10]1[cH:11][n:12]([CH2:13][CH2:14][O:15][N:16]2[C:17](=[O:18])[c:19]3[cH:20][cH:21][cH:22][cH:23][c:24]3[C:25]2=[O:26])[n:27][n:28]1\"}",
"molecule": {
"id": "dpactrsrala5m00e7qrj82sy",
"inchikey": "RKSPDPFYBMCQQU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCc1cn(CCON2C(=O)c3ccccc3C2=O)nn1"
},
"children": [
{
"id": "cmisbzztq00mr19ddofm6gljm",
"routeId": "cmisbzztp00mp19ddw4cj7nua",
"moleculeId": "uuotbpl6o9xbj9wm551vnkje",
"parentId": "cmisbzztq00mq19dd2mhvayjc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uuotbpl6o9xbj9wm551vnkje",
"inchikey": "DSPYCWLYGXGJNJ-UHFFFAOYSA-N",
"smiles": "C#CCN=C(O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisbzztq00ms19ddgvlwn8x6",
"routeId": "cmisbzztp00mp19ddw4cj7nua",
"moleculeId": "pux62dgymlzjf2myzzrb3u2a",
"parentId": "cmisbzztq00mq19dd2mhvayjc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120238488A1;0494;1272096\",\"rsmi\":\"Cl[CH2:4][CH2:5][O:6][N:7]1[C:8](=[O:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[C:16]1=[O:17].[N-:1]=[N+:2]=[N-:3]>CN(C)C=O.ClC(Cl)Cl.O.[Na+]>[N-:1]=[N+:2]=[N:3][CH2:4][CH2:5][O:6][N:7]1[C:8](=[O:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[C:16]1=[O:17]\"}",
"molecule": {
"id": "pux62dgymlzjf2myzzrb3u2a",
"inchikey": "KDQWYJFXPDYDJU-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NCCON1C(=O)c2ccccc2C1=O"
},
"children": [
{
"id": "cmisbzztq00mt19dd0avhn9uy",
"routeId": "cmisbzztp00mp19ddw4cj7nua",
"moleculeId": "if5ku1gcoq7xnbcpbakoyw6y",
"parentId": "cmisbzztq00ms19ddgvlwn8x6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120238488A1;0493;1272095\",\"rsmi\":\"Br[CH2:13][CH2:14][Cl:15].[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[N:11]1[OH:12]>CN(C)C=O>[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[N:11]1[O:12][CH2:13][CH2:14][Cl:15]\"}",
"molecule": {
"id": "if5ku1gcoq7xnbcpbakoyw6y",
"inchikey": "CTNMDXWOILMHMD-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2C(=O)N1OCCCl"
},
"children": [
{
"id": "cmisbzztr00mv19ddxo3tueb8",
"routeId": "cmisbzztp00mp19ddw4cj7nua",
"moleculeId": "j2sibicoqviffmh6o0n44njy",
"parentId": "cmisbzztq00mt19dd0avhn9uy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j2sibicoqviffmh6o0n44njy",
"inchikey": "IBYHHJPAARCAIE-UHFFFAOYSA-N",
"smiles": "ClCCBr"
},
"children": []
},
{
"id": "cmisbzztr00mw19ddj5wz5y7t",
"routeId": "cmisbzztp00mp19ddw4cj7nua",
"moleculeId": "l1i0a41hti7xp0h90vx4ypal",
"parentId": "cmisbzztq00mt19dd0avhn9uy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l1i0a41hti7xp0h90vx4ypal",
"inchikey": "CFMZSMGAMPBRBE-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2C(=O)N1O"
},
"children": []
}
]
},
{
"id": "cmisbzztr00mu19ddvnd9m6ij",
"routeId": "cmisbzztp00mp19ddw4cj7nua",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisbzztq00ms19ddgvlwn8x6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"children": []
}
]
}
]
}
}