Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C1=C(COCc2ccccc2)CCN(Cc2ccccc2)C1
InChiKey
OVMXYCKVPOFCEB-UHFFFAOYSA-N
Route Signature
d5137a6a2167648b58dc5e756c8f0416a3cc25a0bbbbef156ab9c301802474e8
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f1d89f3adc1269ea90aaad34",
"signature": "d5137a6a2167648b58dc5e756c8f0416a3cc25a0bbbbef156ab9c301802474e8",
"contentHash": "52f966c4d65944b26f6073ab708bd8f1a6241ecfdd66d25ba415f817648de2fd",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_21851e1f5c06b0357622a9cd",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05825",
"moleculeId": "sa_7604ae89d4266ba7dccf4df3",
"smiles": "C1=C(COCc2ccccc2)CCN(Cc2ccccc2)C1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_7604ae89d4266ba7dccf4df3",
"inchikey": "OVMXYCKVPOFCEB-UHFFFAOYSA-N",
"smiles": "C1=C(COCc2ccccc2)CCN(Cc2ccccc2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7800",
"routeId": "sa_f1d89f3adc1269ea90aaad34",
"moleculeId": "sa_7604ae89d4266ba7dccf4df3",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7604ae89d4266ba7dccf4df3",
"inchikey": "OVMXYCKVPOFCEB-UHFFFAOYSA-N",
"smiles": "C1=C(COCc2ccccc2)CCN(Cc2ccccc2)C1"
},
"smiles": "C1=C(COCc2ccccc2)CCN(Cc2ccccc2)C1",
"reactionStepId": "sa_a24f60f0ead79a1c9d562624",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05688798;;389171\",\"rsmi\":\"Br[CH2:5][c:4]1[cH:3][cH:2][cH:1][cH:22][cH:21]1.[OH:6][CH2:7][C:8]1=[CH:9][CH2:10][N:11]([CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[CH2:19][CH2:20]1>C1CCOC1.O.[HH].[Na+]>[cH:1]1[cH:2][cH:3][c:4]([CH2:5][O:6][CH2:7][C:8]2=[CH:9][CH2:10][N:11]([CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[CH2:19][CH2:20]2)[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"Br[CH2:5][c:4]1[cH:3][cH:2][cH:1][cH:22][cH:21]1.[OH:6][CH2:7][C:8]1=[CH:9][CH2:10][N:11]([CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[CH2:19][CH2:20]1>C1CCOC1.O.[HH].[Na+]>[cH:1]1[cH:2][cH:3][c:4]([CH2:5][O:6][CH2:7][C:8]2=[CH:9][CH2:10][N:11]([CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[CH2:19][CH2:20]2)[cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_a24f60f0ead79a1c9d562624",
"reactionHash": "84bfeee01ec09adc61a0e460fb41a3d1301c016a7f22cd6db26d6390b48add9e"
},
"children": [
{
"id": "7801",
"routeId": "sa_f1d89f3adc1269ea90aaad34",
"moleculeId": "sa_4ff2e4de9d80150de333c065",
"parentId": "7800",
"isLeaf": true,
"molecule": {
"id": "sa_4ff2e4de9d80150de333c065",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"smiles": "BrCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7802",
"routeId": "sa_f1d89f3adc1269ea90aaad34",
"moleculeId": "sa_ad9484fecc0bcbc174b1db56",
"parentId": "7800",
"isLeaf": false,
"molecule": {
"id": "sa_ad9484fecc0bcbc174b1db56",
"inchikey": "KWEISZMWJPDOFR-UHFFFAOYSA-N",
"smiles": "OCC1=CCN(Cc2ccccc2)CC1"
},
"smiles": "OCC1=CCN(Cc2ccccc2)CC1",
"reactionStepId": "sa_a62da05f1e1f4d53d770c045",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05688798;;389170\",\"rsmi\":\"Br[CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1.[OH:1][CH2:2][c:3]1[cH:4][cH:5][n:6][cH:14][cH:15]1>CCO.CN(C)C=O.B.[Na+]>[OH:1][CH2:2][C:3]1=[CH:4][CH2:5][N:6]([CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14][CH2:15]1\"},\"mapped_reaction_smiles\":\"Br[CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1.[OH:1][CH2:2][c:3]1[cH:4][cH:5][n:6][cH:14][cH:15]1>CCO.CN(C)C=O.B.[Na+]>[OH:1][CH2:2][C:3]1=[CH:4][CH2:5][N:6]([CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14][CH2:15]1\"}",
"reactionStep": {
"id": "sa_a62da05f1e1f4d53d770c045",
"reactionHash": "c800c4f8947234df1475d39c3b4e62ec837ff5690e082a87946b2ae4981f9ed0"
},
"children": [
{
"id": "7803",
"routeId": "sa_f1d89f3adc1269ea90aaad34",
"moleculeId": "sa_4ff2e4de9d80150de333c065",
"parentId": "7802",
"isLeaf": true,
"molecule": {
"id": "sa_4ff2e4de9d80150de333c065",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"smiles": "BrCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7804",
"routeId": "sa_f1d89f3adc1269ea90aaad34",
"moleculeId": "sa_ed9d748dccc9c65786c94e06",
"parentId": "7802",
"isLeaf": true,
"molecule": {
"id": "sa_ed9d748dccc9c65786c94e06",
"inchikey": "PTMBWNZJOQBTBK-UHFFFAOYSA-N",
"smiles": "OCc1ccncc1"
},
"smiles": "OCc1ccncc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}