Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(CN2CC[C@H](O[Si](C)(C)C(C)(C)C)C2=O)cc1
InChiKey
GZUJTNCFQJNPBB-INIZCTEOSA-N
Route Signature
2dcfbc10c9c74d643e4060d2911f24635db17c3daab6815f86b25a537541d5ea
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f59f90b7f2822053a1ffce41",
"signature": "2dcfbc10c9c74d643e4060d2911f24635db17c3daab6815f86b25a537541d5ea",
"contentHash": "d825a923ffedac07a180a5e2b04dc9da37566642f1ad0fa4dd223f71d58898a4",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_4d0227614a0e813a35a5bf95",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09524",
"moleculeId": "sa_7cc904445b57ad7f0bf4ee5e",
"smiles": "Cc1ccc(CN2CC[C@H](O[Si](C)(C)C(C)(C)C)C2=O)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_7cc904445b57ad7f0bf4ee5e",
"inchikey": "GZUJTNCFQJNPBB-INIZCTEOSA-N",
"smiles": "Cc1ccc(CN2CC[C@H](O[Si](C)(C)C(C)(C)C)C2=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16592",
"routeId": "sa_f59f90b7f2822053a1ffce41",
"moleculeId": "sa_7cc904445b57ad7f0bf4ee5e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7cc904445b57ad7f0bf4ee5e",
"inchikey": "GZUJTNCFQJNPBB-INIZCTEOSA-N",
"smiles": "Cc1ccc(CN2CC[C@H](O[Si](C)(C)C(C)(C)C)C2=O)cc1"
},
"smiles": "Cc1ccc(CN2CC[C@H](O[Si](C)(C)C(C)(C)C)C2=O)cc1",
"reactionStepId": "sa_da2dc781ac886718e18c1b51",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160030456A1;0035;1830329\",\"rsmi\":\"Br[CH2:6][c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:22][cH:21]1.[NH:7]1[CH2:8][CH2:9][C@H:10]([O:11][Si:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[CH3:18])[C:19]1=[O:20]>C1CCOC1.[HH].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][N:7]2[CH2:8][CH2:9][C@H:10]([O:11][Si:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[CH3:18])[C:19]2=[O:20])[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"Br[CH2:6][c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:22][cH:21]1.[NH:7]1[CH2:8][CH2:9][C@H:10]([O:11][Si:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[CH3:18])[C:19]1=[O:20]>C1CCOC1.[HH].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][N:7]2[CH2:8][CH2:9][C@H:10]([O:11][Si:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[CH3:18])[C:19]2=[O:20])[cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_da2dc781ac886718e18c1b51",
"reactionHash": "5143e2449bb389e6bc4aba061b77d3754b35855fd9617e4c350e13ba1bd6bcab"
},
"children": [
{
"id": "16593",
"routeId": "sa_f59f90b7f2822053a1ffce41",
"moleculeId": "sa_a22ed0fbfc4bc85f434205ec",
"parentId": "16592",
"isLeaf": false,
"molecule": {
"id": "sa_a22ed0fbfc4bc85f434205ec",
"inchikey": "QEJCHYKXNFQQSM-QMMMGPOBSA-N",
"smiles": "CC(C)(C)[Si](C)(C)O[C@H]1CCNC1=O"
},
"smiles": "CC(C)(C)[Si](C)(C)O[C@H]1CCNC1=O",
"reactionStepId": "sa_5ee1d876e3b1d5ecffaf8b8d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160030456A1;0033;1830328\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][C@H:9]1[CH2:10][CH2:11][NH:12][C:13]1=[O:14]>CN(C)c1ccncc1.ClCCl.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][C@H:9]1[CH2:10][CH2:11][NH:12][C:13]1=[O:14]\"},\"mapped_reaction_smiles\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][C@H:9]1[CH2:10][CH2:11][NH:12][C:13]1=[O:14]>CN(C)c1ccncc1.ClCCl.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][C@H:9]1[CH2:10][CH2:11][NH:12][C:13]1=[O:14]\"}",
"reactionStep": {
"id": "sa_5ee1d876e3b1d5ecffaf8b8d",
"reactionHash": "7c9c9ddbc61f8bc41e84f486bc108bd2e2fc626be84dbe58c8c892b81a691257"
},
"children": [
{
"id": "16594",
"routeId": "sa_f59f90b7f2822053a1ffce41",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "16593",
"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": "16595",
"routeId": "sa_f59f90b7f2822053a1ffce41",
"moleculeId": "sa_b83e8821f87e9cbe330ae164",
"parentId": "16593",
"isLeaf": true,
"molecule": {
"id": "sa_b83e8821f87e9cbe330ae164",
"inchikey": "FRKGSNOMLIYPSH-VKHMYHEASA-N",
"smiles": "O=C1NCC[C@@H]1O"
},
"smiles": "O=C1NCC[C@@H]1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16596",
"routeId": "sa_f59f90b7f2822053a1ffce41",
"moleculeId": "sa_5a2643419f9f10e194c803fc",
"parentId": "16592",
"isLeaf": true,
"molecule": {
"id": "sa_5a2643419f9f10e194c803fc",
"inchikey": "WZRKSPFYXUXINF-UHFFFAOYSA-N",
"smiles": "Cc1ccc(CBr)cc1"
},
"smiles": "Cc1ccc(CBr)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}