Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(CI)COCc1ccccc1
InChiKey
BGLOJOPEBDLOHQ-UHFFFAOYSA-N
Route Signature
fefe25729b88e21e880770abaf59ef8f5507e62b8adb0cf7ceabdb33dd74a963
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_5966a54cf5b1801207396ef8",
"signature": "fefe25729b88e21e880770abaf59ef8f5507e62b8adb0cf7ceabdb33dd74a963",
"contentHash": "32a9dc2357899a15640e7de591c85dee662f62a862a5a35302a01aff22ff5e8a",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_4f831c0ea1dabf7e6f0f0981",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09733",
"moleculeId": "sa_2ce8eb426a808a2f72d0cb4e",
"smiles": "CC(C)(CI)COCc1ccccc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2ce8eb426a808a2f72d0cb4e",
"inchikey": "BGLOJOPEBDLOHQ-UHFFFAOYSA-N",
"smiles": "CC(C)(CI)COCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "9080",
"routeId": "sa_5966a54cf5b1801207396ef8",
"moleculeId": "sa_2ce8eb426a808a2f72d0cb4e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2ce8eb426a808a2f72d0cb4e",
"inchikey": "BGLOJOPEBDLOHQ-UHFFFAOYSA-N",
"smiles": "CC(C)(CI)COCc1ccccc1"
},
"smiles": "CC(C)(CI)COCc1ccccc1",
"reactionStepId": "sa_2e541cf4d8f439b9cfaadf49",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160024016A1;0427;1826276\",\"rsmi\":\"I[I:5].O[CH2:4][C:2]([CH3:1])([CH3:3])[CH2:6][O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1>C1CCOC1.c1c[nH]cn1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH2:4][I:5])[CH2:6][O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"I[I:5].O[CH2:4][C:2]([CH3:1])([CH3:3])[CH2:6][O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1>C1CCOC1.c1c[nH]cn1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH2:4][I:5])[CH2:6][O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_2e541cf4d8f439b9cfaadf49",
"reactionHash": "f1d989364f58b3a571fba7abeebddfea046872cbfe5a3fdb991b8f39b32f4354"
},
"children": [
{
"id": "9081",
"routeId": "sa_5966a54cf5b1801207396ef8",
"moleculeId": "sa_bc6c113460696c6012e3bdf5",
"parentId": "9080",
"isLeaf": true,
"molecule": {
"id": "sa_bc6c113460696c6012e3bdf5",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"smiles": "II",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9082",
"routeId": "sa_5966a54cf5b1801207396ef8",
"moleculeId": "sa_907f577870299dbdf0db210a",
"parentId": "9080",
"isLeaf": false,
"molecule": {
"id": "sa_907f577870299dbdf0db210a",
"inchikey": "SGGGHAPHBMPBBV-UHFFFAOYSA-N",
"smiles": "CC(C)(CO)COCc1ccccc1"
},
"smiles": "CC(C)(CO)COCc1ccccc1",
"reactionStepId": "sa_7f80d4d368501f799faf3754",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160024016A1;0425;1826275\",\"rsmi\":\"Br[CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1.[CH3:1][C:2]([CH3:3])([CH2:4][OH:5])[CH2:6][OH:7]>CN(C)C=O.Cl.[HH].N.[Na+]>[CH3:1][C:2]([CH3:3])([CH2:4][OH:5])[CH2:6][O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"Br[CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1.[CH3:1][C:2]([CH3:3])([CH2:4][OH:5])[CH2:6][OH:7]>CN(C)C=O.Cl.[HH].N.[Na+]>[CH3:1][C:2]([CH3:3])([CH2:4][OH:5])[CH2:6][O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_7f80d4d368501f799faf3754",
"reactionHash": "f0ccbbc983e090f88b9523ea4f5dda29c5094450eb5fe56b0f59e8802f104223"
},
"children": [
{
"id": "9083",
"routeId": "sa_5966a54cf5b1801207396ef8",
"moleculeId": "sa_4ff2e4de9d80150de333c065",
"parentId": "9082",
"isLeaf": true,
"molecule": {
"id": "sa_4ff2e4de9d80150de333c065",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"smiles": "BrCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9084",
"routeId": "sa_5966a54cf5b1801207396ef8",
"moleculeId": "sa_e6945dbc22a063887d32e339",
"parentId": "9082",
"isLeaf": true,
"molecule": {
"id": "sa_e6945dbc22a063887d32e339",
"inchikey": "SLCVBVWXLSEKPL-UHFFFAOYSA-N",
"smiles": "CC(C)(CO)CO"
},
"smiles": "CC(C)(CO)CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}