Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1
InChiKey
ANLCYVBLGKEYIX-UHFFFAOYSA-N
Route Signature
5ffc2cf4950e7fbe5c896b24d0fdea54dc9e1846407b8dbe9d193a038ffdd3be
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_edbd788f4feac5b256a3bf0b",
"signature": "5ffc2cf4950e7fbe5c896b24d0fdea54dc9e1846407b8dbe9d193a038ffdd3be",
"contentHash": "064ff2e40c778db430012721edbf9a58b9e86c6f4891fee342386fb65df24849",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_75afc2593d16e7e7537c62b9",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07901",
"moleculeId": "sa_a7b97f43a7f92a9af17f81d5",
"smiles": "COC(=O)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a7b97f43a7f92a9af17f81d5",
"inchikey": "ANLCYVBLGKEYIX-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16290",
"routeId": "sa_edbd788f4feac5b256a3bf0b",
"moleculeId": "sa_a7b97f43a7f92a9af17f81d5",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a7b97f43a7f92a9af17f81d5",
"inchikey": "ANLCYVBLGKEYIX-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1"
},
"smiles": "COC(=O)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1",
"reactionStepId": "sa_c7e83e617351f434edbabb96",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130267514A1;3693;1433185\",\"rsmi\":\"Cl[Si:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[CH3:17].[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH:8]([CH2:9][OH:10])[CH2:18][CH2:19]1>CCN(CC)CC.CN(C)c1ccncc1.ClCCl.Cl.N>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH:8]([CH2:9][O:10][Si:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[CH3:17])[CH2:18][CH2:19]1\"},\"mapped_reaction_smiles\":\"Cl[Si:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[CH3:17].[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH:8]([CH2:9][OH:10])[CH2:18][CH2:19]1>CCN(CC)CC.CN(C)c1ccncc1.ClCCl.Cl.N>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH:8]([CH2:9][O:10][Si:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[CH3:17])[CH2:18][CH2:19]1\"}",
"reactionStep": {
"id": "sa_c7e83e617351f434edbabb96",
"reactionHash": "59fa8bf86a89e1a95df68b4d4daf0ae03da9de3335ab02ea3030c958e483400c"
},
"children": [
{
"id": "16291",
"routeId": "sa_edbd788f4feac5b256a3bf0b",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "16290",
"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": "16292",
"routeId": "sa_edbd788f4feac5b256a3bf0b",
"moleculeId": "sa_4961cc6e09f321f5c623a10d",
"parentId": "16290",
"isLeaf": false,
"molecule": {
"id": "sa_4961cc6e09f321f5c623a10d",
"inchikey": "KOGYKIDJFOMAOF-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCC(CO)CC1"
},
"smiles": "COC(=O)C1CCC(CO)CC1",
"reactionStepId": "sa_613b6ba79c3720d4a0649e75",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130267514A1;3692;1433184\",\"rsmi\":\"O[C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH:8]([CH2:9][OH:10])[CH2:11][CH2:12]1.[CH3:1][OH:2]>O=S(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH:8]([CH2:9][OH:10])[CH2:11][CH2:12]1\"},\"mapped_reaction_smiles\":\"O[C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH:8]([CH2:9][OH:10])[CH2:11][CH2:12]1.[CH3:1][OH:2]>O=S(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH:8]([CH2:9][OH:10])[CH2:11][CH2:12]1\"}",
"reactionStep": {
"id": "sa_613b6ba79c3720d4a0649e75",
"reactionHash": "feff21ab2ea30ec685e540859da6d2068fa044c99239fbed4a222c24885197dd"
},
"children": [
{
"id": "16293",
"routeId": "sa_edbd788f4feac5b256a3bf0b",
"moleculeId": "sa_061a3efbe4d30c2cc87d48e7",
"parentId": "16292",
"isLeaf": true,
"molecule": {
"id": "sa_061a3efbe4d30c2cc87d48e7",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"smiles": "CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16294",
"routeId": "sa_edbd788f4feac5b256a3bf0b",
"moleculeId": "sa_e83977d4f14575630e27d4bc",
"parentId": "16292",
"isLeaf": true,
"molecule": {
"id": "sa_e83977d4f14575630e27d4bc",
"inchikey": "VQMIUUBKKPIDBN-UHFFFAOYSA-N",
"smiles": "O=C(O)C1CCC(CO)CC1"
},
"smiles": "O=C(O)C1CCC(CO)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}