Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)OC[C@@H](O)c1ccc(Cl)cc1
InChiKey
IBIXMLUKOAJKPV-CYBMUJFWSA-N
Route Signature
7aeeada727f4e36671ddae4b520b71423863b60faaf33736c7fc1c9bc8db562a
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e28e0dd0ae9c2bb285fdf264",
"signature": "7aeeada727f4e36671ddae4b520b71423863b60faaf33736c7fc1c9bc8db562a",
"contentHash": "046c6b22a9129f21bb7005035e99850d8a67709991b2f15e2c0a986a4cd29b4c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_84fc052b30660e47b094aa09",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08557",
"moleculeId": "sa_069d801b5e647e4be06c694f",
"smiles": "CC(C)(C)[Si](C)(C)OC[C@@H](O)c1ccc(Cl)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_069d801b5e647e4be06c694f",
"inchikey": "IBIXMLUKOAJKPV-CYBMUJFWSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OC[C@@H](O)c1ccc(Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8602",
"routeId": "sa_e28e0dd0ae9c2bb285fdf264",
"moleculeId": "sa_069d801b5e647e4be06c694f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_069d801b5e647e4be06c694f",
"inchikey": "IBIXMLUKOAJKPV-CYBMUJFWSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OC[C@@H](O)c1ccc(Cl)cc1"
},
"smiles": "CC(C)(C)[Si](C)(C)OC[C@@H](O)c1ccc(Cl)cc1",
"reactionStepId": "sa_628a20aed106f79306cea953",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070054951A1;0074;438918\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][C@@H:10]([OH:11])[c:12]1[cH:13][cH:14][c:15]([Cl:16])[cH:17][cH:18]1>ClCCl.O.Cl.[Na+].c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][C@@H:10]([OH:11])[c:12]1[cH:13][cH:14][c:15]([Cl:16])[cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][C@@H:10]([OH:11])[c:12]1[cH:13][cH:14][c:15]([Cl:16])[cH:17][cH:18]1>ClCCl.O.Cl.[Na+].c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][C@@H:10]([OH:11])[c:12]1[cH:13][cH:14][c:15]([Cl:16])[cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_628a20aed106f79306cea953",
"reactionHash": "bcc65179d9f0140644b4787dbad8baeeaf4b901f1543ae4077506cc32eb364c5"
},
"children": [
{
"id": "8603",
"routeId": "sa_e28e0dd0ae9c2bb285fdf264",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "8602",
"isLeaf": true,
"molecule": {
"id": "sa_1785e67b778eb91f7e04c15a",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"smiles": "CC(C)(C)[Si](C)(C)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8604",
"routeId": "sa_e28e0dd0ae9c2bb285fdf264",
"moleculeId": "sa_5ac1e5615bade053c17fa078",
"parentId": "8602",
"isLeaf": false,
"molecule": {
"id": "sa_5ac1e5615bade053c17fa078",
"inchikey": "QIVMDIMEYSDOSD-MRVPVSSYSA-N",
"smiles": "OC[C@@H](O)c1ccc(Cl)cc1"
},
"smiles": "OC[C@@H](O)c1ccc(Cl)cc1",
"reactionStepId": "sa_2420453dd91669102fda91b1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070054951A1;0074;438917\",\"rsmi\":\"CC(C)(C)[OH:4].[CH2:2]=[CH:3][c:5]1[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]1.[OH2:1]>O=S(O)O.[Na+].[Na+]>[OH:1][CH2:2][C@@H:3]([OH:4])[c:5]1[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)[OH:4].[CH2:2]=[CH:3][c:5]1[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]1.[OH2:1]>O=S(O)O.[Na+].[Na+]>[OH:1][CH2:2][C@@H:3]([OH:4])[c:5]1[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]1\"}",
"reactionStep": {
"id": "sa_2420453dd91669102fda91b1",
"reactionHash": "743a70c4beb19739582b87d282516df1769e6ac9580c99678cb546567a3620d5"
},
"children": [
{
"id": "8605",
"routeId": "sa_e28e0dd0ae9c2bb285fdf264",
"moleculeId": "sa_339f109b29d21e95632a74f6",
"parentId": "8604",
"isLeaf": true,
"molecule": {
"id": "sa_339f109b29d21e95632a74f6",
"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"smiles": "CC(C)(C)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8606",
"routeId": "sa_e28e0dd0ae9c2bb285fdf264",
"moleculeId": "sa_4837f4166d09bc6fb3f40503",
"parentId": "8604",
"isLeaf": true,
"molecule": {
"id": "sa_4837f4166d09bc6fb3f40503",
"inchikey": "KTZVZZJJVJQZHV-UHFFFAOYSA-N",
"smiles": "C=Cc1ccc(Cl)cc1"
},
"smiles": "C=Cc1ccc(Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8607",
"routeId": "sa_e28e0dd0ae9c2bb285fdf264",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "8604",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}