Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(CO[Si](C)(C)C(C)(C)C)nc(Cl)c1C=O
InChiKey
GWCYPRRBSHGBIB-UHFFFAOYSA-N
Route Signature
f5e295cb3029fba4e659cfae9eda57cfca465731c8f5df3ed180a2144fa7c60f
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6153ddd890fe8d43c74816bf",
"signature": "f5e295cb3029fba4e659cfae9eda57cfca465731c8f5df3ed180a2144fa7c60f",
"contentHash": "2257f0e5f2694c9c4df1634162e79699bcc907fcf56a2d6352d4fc37db81f66f",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_d9febef61c3a083435e0ced7",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-04803",
"moleculeId": "sa_721f460c0b0254445db18775",
"smiles": "COc1cc(CO[Si](C)(C)C(C)(C)C)nc(Cl)c1C=O",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_721f460c0b0254445db18775",
"inchikey": "GWCYPRRBSHGBIB-UHFFFAOYSA-N",
"smiles": "COc1cc(CO[Si](C)(C)C(C)(C)C)nc(Cl)c1C=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15517",
"routeId": "sa_6153ddd890fe8d43c74816bf",
"moleculeId": "sa_721f460c0b0254445db18775",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_721f460c0b0254445db18775",
"inchikey": "GWCYPRRBSHGBIB-UHFFFAOYSA-N",
"smiles": "COc1cc(CO[Si](C)(C)C(C)(C)C)nc(Cl)c1C=O"
},
"smiles": "COc1cc(CO[Si](C)(C)C(C)(C)C)nc(Cl)c1C=O",
"reactionStepId": "sa_df812bccef30e450de3a2da4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08217069B2;0210;1209178\",\"rsmi\":\"CN(C)[CH:5]=[O:6].[CH3:1][O:2][c:3]1[cH:4][c:7]([Cl:8])[n:9][c:10]([CH2:11][O:12][Si:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20]1>C1CCOC1.CC(C)NC(C)C.O.Cl.[Li]CCCC.N>[CH3:1][O:2][c:3]1[c:4]([CH:5]=[O:6])[c:7]([Cl:8])[n:9][c:10]([CH2:11][O:12][Si:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20]1\"},\"mapped_reaction_smiles\":\"CN(C)[CH:5]=[O:6].[CH3:1][O:2][c:3]1[cH:4][c:7]([Cl:8])[n:9][c:10]([CH2:11][O:12][Si:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20]1>C1CCOC1.CC(C)NC(C)C.O.Cl.[Li]CCCC.N>[CH3:1][O:2][c:3]1[c:4]([CH:5]=[O:6])[c:7]([Cl:8])[n:9][c:10]([CH2:11][O:12][Si:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20]1\"}",
"reactionStep": {
"id": "sa_df812bccef30e450de3a2da4",
"reactionHash": "3ede345dde7d8bcb73aa4b48b49f5b767b89d56d7a1912fa726db9c7fa1bff05"
},
"children": [
{
"id": "15518",
"routeId": "sa_6153ddd890fe8d43c74816bf",
"moleculeId": "sa_ac61593a7e77e3e623532e03",
"parentId": "15517",
"isLeaf": false,
"molecule": {
"id": "sa_ac61593a7e77e3e623532e03",
"inchikey": "JESHEYCICQAIBI-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)nc(CO[Si](C)(C)C(C)(C)C)c1"
},
"smiles": "COc1cc(Cl)nc(CO[Si](C)(C)C(C)(C)C)c1",
"reactionStepId": "sa_3dd173a3108da12cb1f3cc73",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08217069B2;0210;1209177\",\"rsmi\":\"Cl[Si:8]([CH3:9])([CH3:10])[C:11]([CH3:12])([CH3:13])[CH3:14].[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][OH:7])[n:15][c:16]([Cl:17])[cH:18]1>CN(C)C=O.O.c1c[nH]cn1>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][O:7][Si:8]([CH3:9])([CH3:10])[C:11]([CH3:12])([CH3:13])[CH3:14])[n:15][c:16]([Cl:17])[cH:18]1\"},\"mapped_reaction_smiles\":\"Cl[Si:8]([CH3:9])([CH3:10])[C:11]([CH3:12])([CH3:13])[CH3:14].[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][OH:7])[n:15][c:16]([Cl:17])[cH:18]1>CN(C)C=O.O.c1c[nH]cn1>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][O:7][Si:8]([CH3:9])([CH3:10])[C:11]([CH3:12])([CH3:13])[CH3:14])[n:15][c:16]([Cl:17])[cH:18]1\"}",
"reactionStep": {
"id": "sa_3dd173a3108da12cb1f3cc73",
"reactionHash": "aa38e2eed3efc42a10a167880ab6c2f10e799ccc007179de79701ddd52f5c265"
},
"children": [
{
"id": "15519",
"routeId": "sa_6153ddd890fe8d43c74816bf",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "15518",
"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": "15520",
"routeId": "sa_6153ddd890fe8d43c74816bf",
"moleculeId": "sa_9dbefc1c8e4e022b2c806389",
"parentId": "15518",
"isLeaf": true,
"molecule": {
"id": "sa_9dbefc1c8e4e022b2c806389",
"inchikey": "HZMTYOPQFBAVBI-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)nc(CO)c1"
},
"smiles": "COc1cc(Cl)nc(CO)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15521",
"routeId": "sa_6153ddd890fe8d43c74816bf",
"moleculeId": "sa_e0b5e93d36242e79e81ef68c",
"parentId": "15517",
"isLeaf": true,
"molecule": {
"id": "sa_e0b5e93d36242e79e81ef68c",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"smiles": "CN(C)C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}