Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(O)c(F)c1
InChiKey
ZFEOOJUJVRFPSL-UHFFFAOYSA-N
Route Signature
7594521b00863192225de9191a0b52bc04bf5ad1fc47fa1274b719bfd9b27080
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6c006565822bbf372994f2f2",
"signature": "7594521b00863192225de9191a0b52bc04bf5ad1fc47fa1274b719bfd9b27080",
"contentHash": "6d4264c1c72802b49db273b7d8588c9b18e7d6212fb8659bbb443e88e7044ae4",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_bfa5c21b1bc5380912728d1d",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08679",
"moleculeId": "sa_42dfdec6253952758629841a",
"smiles": "O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(O)c(F)c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_42dfdec6253952758629841a",
"inchikey": "ZFEOOJUJVRFPSL-UHFFFAOYSA-N",
"smiles": "O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(O)c(F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16460",
"routeId": "sa_6c006565822bbf372994f2f2",
"moleculeId": "sa_42dfdec6253952758629841a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_42dfdec6253952758629841a",
"inchikey": "ZFEOOJUJVRFPSL-UHFFFAOYSA-N",
"smiles": "O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(O)c(F)c1"
},
"smiles": "O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(O)c(F)c1",
"reactionStepId": "sa_e2d835f639a0a566fac1f0ff",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130261178A1;0249;1430755\",\"rsmi\":\"[CH2:7]1[CH:8]([CH2:10][O:11][c:12]2[cH:13][cH:14][c:15]([O:16][CH2:17][CH2:18][O:19][CH:20]3[CH2:21][CH2:22][CH2:23][CH2:24]3)[cH:25][cH:26]2)[O:9]1.[O:1]=[C:2]([NH:3][CH2:4][CH2:5][NH2:6])[NH:27][c:28]1[cH:29][c:30]([F:31])[c:32]([OH:33])[cH:34][cH:35]1>CCO.Cl>[O:1]=[C:2]([NH:3][CH2:4][CH2:5][NH:6][CH2:7][CH:8]([OH:9])[CH2:10][O:11][c:12]1[cH:13][cH:14][c:15]([O:16][CH2:17][CH2:18][O:19][CH:20]2[CH2:21][CH2:22][CH2:23][CH2:24]2)[cH:25][cH:26]1)[NH:27][c:28]1[cH:29][c:30]([F:31])[c:32]([OH:33])[cH:34][cH:35]1\"},\"mapped_reaction_smiles\":\"[CH2:7]1[CH:8]([CH2:10][O:11][c:12]2[cH:13][cH:14][c:15]([O:16][CH2:17][CH2:18][O:19][CH:20]3[CH2:21][CH2:22][CH2:23][CH2:24]3)[cH:25][cH:26]2)[O:9]1.[O:1]=[C:2]([NH:3][CH2:4][CH2:5][NH2:6])[NH:27][c:28]1[cH:29][c:30]([F:31])[c:32]([OH:33])[cH:34][cH:35]1>CCO.Cl>[O:1]=[C:2]([NH:3][CH2:4][CH2:5][NH:6][CH2:7][CH:8]([OH:9])[CH2:10][O:11][c:12]1[cH:13][cH:14][c:15]([O:16][CH2:17][CH2:18][O:19][CH:20]2[CH2:21][CH2:22][CH2:23][CH2:24]2)[cH:25][cH:26]1)[NH:27][c:28]1[cH:29][c:30]([F:31])[c:32]([OH:33])[cH:34][cH:35]1\"}",
"reactionStep": {
"id": "sa_e2d835f639a0a566fac1f0ff",
"reactionHash": "e2a36f7c2e19e2da7e434cc66848ddd60581162ae8172c000f8df3f1142b3aaa"
},
"children": [
{
"id": "16461",
"routeId": "sa_6c006565822bbf372994f2f2",
"moleculeId": "sa_0f98c5dff2119bd6ce74e8be",
"parentId": "16460",
"isLeaf": true,
"molecule": {
"id": "sa_0f98c5dff2119bd6ce74e8be",
"inchikey": "ABLIVBSJCQIDIH-UHFFFAOYSA-N",
"smiles": "NCCNC(=O)Nc1ccc(O)c(F)c1"
},
"smiles": "NCCNC(=O)Nc1ccc(O)c(F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16462",
"routeId": "sa_6c006565822bbf372994f2f2",
"moleculeId": "sa_3050dd60e4e043335ff0050e",
"parentId": "16460",
"isLeaf": false,
"molecule": {
"id": "sa_3050dd60e4e043335ff0050e",
"inchikey": "LFEZQKFIMDSFCA-UHFFFAOYSA-N",
"smiles": "c1cc(OCC2CO2)ccc1OCCOC1CCCC1"
},
"smiles": "c1cc(OCC2CO2)ccc1OCCOC1CCCC1",
"reactionStepId": "sa_bcbc6d342c1104786ad59893",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130261178A1;0207;1430741\",\"rsmi\":\"Cl[CH2:5][CH:6]1[CH2:7][O:8]1.[cH:1]1[cH:2][c:3]([OH:4])[cH:9][cH:10][c:11]1[O:12][CH2:13][CH2:14][O:15][CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1>CN(C)C=O.[HH].[Na+]>[cH:1]1[cH:2][c:3]([O:4][CH2:5][CH:6]2[CH2:7][O:8]2)[cH:9][cH:10][c:11]1[O:12][CH2:13][CH2:14][O:15][CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:5][CH:6]1[CH2:7][O:8]1.[cH:1]1[cH:2][c:3]([OH:4])[cH:9][cH:10][c:11]1[O:12][CH2:13][CH2:14][O:15][CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1>CN(C)C=O.[HH].[Na+]>[cH:1]1[cH:2][c:3]([O:4][CH2:5][CH:6]2[CH2:7][O:8]2)[cH:9][cH:10][c:11]1[O:12][CH2:13][CH2:14][O:15][CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1\"}",
"reactionStep": {
"id": "sa_bcbc6d342c1104786ad59893",
"reactionHash": "5103411f0c1e1e5a8560fb478bda1fb4c8500c61186eec84f6c14167c8decc4d"
},
"children": [
{
"id": "16463",
"routeId": "sa_6c006565822bbf372994f2f2",
"moleculeId": "sa_eae4529b218248fb52f40d3b",
"parentId": "16462",
"isLeaf": true,
"molecule": {
"id": "sa_eae4529b218248fb52f40d3b",
"inchikey": "BRLQWZUYTZBJKN-UHFFFAOYSA-N",
"smiles": "ClCC1CO1"
},
"smiles": "ClCC1CO1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16464",
"routeId": "sa_6c006565822bbf372994f2f2",
"moleculeId": "sa_971189e4d490597acc3c2f52",
"parentId": "16462",
"isLeaf": true,
"molecule": {
"id": "sa_971189e4d490597acc3c2f52",
"inchikey": "XZFIFTPUUIXMNX-UHFFFAOYSA-N",
"smiles": "Oc1ccc(OCCOC2CCCC2)cc1"
},
"smiles": "Oc1ccc(OCCOC2CCCC2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}