Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)Oc1ccc(OCc2ccccc2)cc1Br
InChiKey
JFSADQPUAJULNM-UHFFFAOYSA-N
Route Signature
d1a48407455b675946eb81553010b18ca18eb599156e3e43c0df0b7bc9187980
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_62ac08820eebf2a770de6aa5",
"signature": "d1a48407455b675946eb81553010b18ca18eb599156e3e43c0df0b7bc9187980",
"contentHash": "3a84f4428269c93fd59545fb3c5824e81dea9764360ec671a8dee24e5ecf8751",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_b99890bf1269b74d1af8f26f",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09868",
"moleculeId": "sa_3c4789afd5db45686071a1f5",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(OCc2ccccc2)cc1Br",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_3c4789afd5db45686071a1f5",
"inchikey": "JFSADQPUAJULNM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(OCc2ccccc2)cc1Br"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9103",
"routeId": "sa_62ac08820eebf2a770de6aa5",
"moleculeId": "sa_3c4789afd5db45686071a1f5",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_3c4789afd5db45686071a1f5",
"inchikey": "JFSADQPUAJULNM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(OCc2ccccc2)cc1Br"
},
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(OCc2ccccc2)cc1Br",
"reactionStepId": "sa_ebd0936392355759c62cf03f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100048453A1;0115;839689\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][c:9]1[c:10]([Br:11])[cH:12][c:13]([O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:22][cH:23]1>ClCCl.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[c:10]([Br:11])[cH:12][c:13]([O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][c:9]1[c:10]([Br:11])[cH:12][c:13]([O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:22][cH:23]1>ClCCl.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[c:10]([Br:11])[cH:12][c:13]([O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:22][cH:23]1\"}",
"reactionStep": {
"id": "sa_ebd0936392355759c62cf03f",
"reactionHash": "af45cb77a5cc330dd2dfd88504d14c8de074b14317c933f2c9d1537b35c12c9b"
},
"children": [
{
"id": "9104",
"routeId": "sa_62ac08820eebf2a770de6aa5",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "9103",
"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": "9105",
"routeId": "sa_62ac08820eebf2a770de6aa5",
"moleculeId": "sa_1f1de13a51669b4f4a247ab4",
"parentId": "9103",
"isLeaf": false,
"molecule": {
"id": "sa_1f1de13a51669b4f4a247ab4",
"inchikey": "HIGLPWLKZYKDNL-UHFFFAOYSA-N",
"smiles": "Oc1ccc(OCc2ccccc2)cc1Br"
},
"smiles": "Oc1ccc(OCc2ccccc2)cc1Br",
"reactionStepId": "sa_17e11f1db0155f17b268bee9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100048453A1;0114;839688\",\"rsmi\":\"Br[Br:4].[OH:1][c:2]1[cH:3][cH:5][c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16]1>CO.ClCCl.O=C(O)O.[Ca+2]>[OH:1][c:2]1[c:3]([Br:4])[cH:5][c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"Br[Br:4].[OH:1][c:2]1[cH:3][cH:5][c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16]1>CO.ClCCl.O=C(O)O.[Ca+2]>[OH:1][c:2]1[c:3]([Br:4])[cH:5][c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_17e11f1db0155f17b268bee9",
"reactionHash": "9db01d044108830a52203a07e420c44b5b6a91f9920dbf622ac03c350abfd8a1"
},
"children": [
{
"id": "9106",
"routeId": "sa_62ac08820eebf2a770de6aa5",
"moleculeId": "sa_24211e89e565c162ea935f73",
"parentId": "9105",
"isLeaf": true,
"molecule": {
"id": "sa_24211e89e565c162ea935f73",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"smiles": "BrBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9107",
"routeId": "sa_62ac08820eebf2a770de6aa5",
"moleculeId": "sa_f140266e5480e1ab3bfd8115",
"parentId": "9105",
"isLeaf": true,
"molecule": {
"id": "sa_f140266e5480e1ab3bfd8115",
"inchikey": "VYQNWZOUAUKGHI-UHFFFAOYSA-N",
"smiles": "Oc1ccc(OCc2ccccc2)cc1"
},
"smiles": "Oc1ccc(OCc2ccccc2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}