Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(OCC(=O)OC(C)(C)C)cccc1C(C)O
InChiKey
WRELEUGQBWXAPV-UHFFFAOYSA-N
Route Signature
501ec9fd84988bef5c3a9e21bb4110720edfcfa23a14f8a884da15cdc77607b3
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_588e0f623c8bf3c72e31f6b3",
"signature": "501ec9fd84988bef5c3a9e21bb4110720edfcfa23a14f8a884da15cdc77607b3",
"contentHash": "2bf9604a5a78daa4a96209778af556978fad82c77695cffa27b7babe98024dbf",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_9729baebd24379e27606741f",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-05884",
"moleculeId": "sa_32aaf129e46e2a607aa06464",
"smiles": "Cc1c(OCC(=O)OC(C)(C)C)cccc1C(C)O",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_32aaf129e46e2a607aa06464",
"inchikey": "WRELEUGQBWXAPV-UHFFFAOYSA-N",
"smiles": "Cc1c(OCC(=O)OC(C)(C)C)cccc1C(C)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15802",
"routeId": "sa_588e0f623c8bf3c72e31f6b3",
"moleculeId": "sa_32aaf129e46e2a607aa06464",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_32aaf129e46e2a607aa06464",
"inchikey": "WRELEUGQBWXAPV-UHFFFAOYSA-N",
"smiles": "Cc1c(OCC(=O)OC(C)(C)C)cccc1C(C)O"
},
"smiles": "Cc1c(OCC(=O)OC(C)(C)C)cccc1C(C)O",
"reactionStepId": "sa_c5b59b65099052bc11c3bfbf",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06335459B1;;540633\",\"rsmi\":\"Cl[Mg][CH3:18].[CH3:1][c:2]1[c:3]([O:4][CH2:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13][cH:14][cH:15][c:16]1[CH:17]=[O:19]>C1CCOC1>[CH3:1][c:2]1[c:3]([O:4][CH2:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13][cH:14][cH:15][c:16]1[CH:17]([CH3:18])[OH:19]\"},\"mapped_reaction_smiles\":\"Cl[Mg][CH3:18].[CH3:1][c:2]1[c:3]([O:4][CH2:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13][cH:14][cH:15][c:16]1[CH:17]=[O:19]>C1CCOC1>[CH3:1][c:2]1[c:3]([O:4][CH2:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13][cH:14][cH:15][c:16]1[CH:17]([CH3:18])[OH:19]\"}",
"reactionStep": {
"id": "sa_c5b59b65099052bc11c3bfbf",
"reactionHash": "dc94fc531c510fb75152d692e630b452e9a65fd8e69fbe8be9ff9576ab87489a"
},
"children": [
{
"id": "15803",
"routeId": "sa_588e0f623c8bf3c72e31f6b3",
"moleculeId": "sa_1ed2396c1cb18cb55920833c",
"parentId": "15802",
"isLeaf": true,
"molecule": {
"id": "sa_1ed2396c1cb18cb55920833c",
"inchikey": "RQNMYNYHBQQZSP-UHFFFAOYSA-M",
"smiles": "[CH3][Mg][Cl]"
},
"smiles": "[CH3][Mg][Cl]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15804",
"routeId": "sa_588e0f623c8bf3c72e31f6b3",
"moleculeId": "sa_f5befcd540f1dceb6047faf7",
"parentId": "15802",
"isLeaf": false,
"molecule": {
"id": "sa_f5befcd540f1dceb6047faf7",
"inchikey": "ZXGQEZNIBUOWSJ-UHFFFAOYSA-N",
"smiles": "Cc1c(C=O)cccc1OCC(=O)OC(C)(C)C"
},
"smiles": "Cc1c(C=O)cccc1OCC(=O)OC(C)(C)C",
"reactionStepId": "sa_91b3086cf252609eded535e1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06335459B1;;540632\",\"rsmi\":\"[CH3:1][c:2]1[c:3]([O:4][CH2:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13][cH:14][cH:15][c:16]1[CH2:17][OH:18]>CCN(CC)CC.CS(C)=O.ClCCl.O.O=C(Cl)C(=O)Cl>[CH3:1][c:2]1[c:3]([O:4][CH2:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13][cH:14][cH:15][c:16]1[CH:17]=[O:18]\"},\"mapped_reaction_smiles\":\"[CH3:1][c:2]1[c:3]([O:4][CH2:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13][cH:14][cH:15][c:16]1[CH2:17][OH:18]>CCN(CC)CC.CS(C)=O.ClCCl.O.O=C(Cl)C(=O)Cl>[CH3:1][c:2]1[c:3]([O:4][CH2:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13][cH:14][cH:15][c:16]1[CH:17]=[O:18]\"}",
"reactionStep": {
"id": "sa_91b3086cf252609eded535e1",
"reactionHash": "37ace1c57bb4b40bd131f84b6966bc8d018a761041ab4dfac1f14d05a36c07ec"
},
"children": [
{
"id": "15805",
"routeId": "sa_588e0f623c8bf3c72e31f6b3",
"moleculeId": "sa_6954d02daf27ec82b33fcd02",
"parentId": "15804",
"isLeaf": false,
"molecule": {
"id": "sa_6954d02daf27ec82b33fcd02",
"inchikey": "LKIJFOYYOPQVPQ-UHFFFAOYSA-N",
"smiles": "Cc1c(CO)cccc1OCC(=O)OC(C)(C)C"
},
"smiles": "Cc1c(CO)cccc1OCC(=O)OC(C)(C)C",
"reactionStepId": "sa_17b6638e5b975c9235d4e3ac",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06335459B1;;540627\",\"rsmi\":\"Br[CH2:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12].[CH3:1][c:2]1[c:3]([OH:4])[cH:13][cH:14][cH:15][c:16]1[CH2:17][OH:18]>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[c:3]([O:4][CH2:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13][cH:14][cH:15][c:16]1[CH2:17][OH:18]\"},\"mapped_reaction_smiles\":\"Br[CH2:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12].[CH3:1][c:2]1[c:3]([OH:4])[cH:13][cH:14][cH:15][c:16]1[CH2:17][OH:18]>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[c:3]([O:4][CH2:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13][cH:14][cH:15][c:16]1[CH2:17][OH:18]\"}",
"reactionStep": {
"id": "sa_17b6638e5b975c9235d4e3ac",
"reactionHash": "c2a465c704c222d7d5cbcd6968681c2a972456a3c19a07d077b5d33a0b853651"
},
"children": [
{
"id": "15806",
"routeId": "sa_588e0f623c8bf3c72e31f6b3",
"moleculeId": "sa_b050ad2816ce9056bc19cbb6",
"parentId": "15805",
"isLeaf": true,
"molecule": {
"id": "sa_b050ad2816ce9056bc19cbb6",
"inchikey": "BNWCETAHAJSBFG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CBr"
},
"smiles": "CC(C)(C)OC(=O)CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15807",
"routeId": "sa_588e0f623c8bf3c72e31f6b3",
"moleculeId": "sa_1397de0057a4b42124da8b74",
"parentId": "15805",
"isLeaf": false,
"molecule": {
"id": "sa_1397de0057a4b42124da8b74",
"inchikey": "QWFILMGCTBJAQQ-UHFFFAOYSA-N",
"smiles": "Cc1c(O)cccc1CO"
},
"smiles": "Cc1c(O)cccc1CO",
"reactionStepId": "sa_520573df5b124debeddd5a0f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06335459B1;;540626\",\"rsmi\":\"O=[C:9]([c:8]1[c:2]([CH3:1])[c:3]([OH:4])[cH:5][cH:6][cH:7]1)[OH:10]>B.C1CCOC1.CO>[CH3:1][c:2]1[c:3]([OH:4])[cH:5][cH:6][cH:7][c:8]1[CH2:9][OH:10]\"},\"mapped_reaction_smiles\":\"O=[C:9]([c:8]1[c:2]([CH3:1])[c:3]([OH:4])[cH:5][cH:6][cH:7]1)[OH:10]>B.C1CCOC1.CO>[CH3:1][c:2]1[c:3]([OH:4])[cH:5][cH:6][cH:7][c:8]1[CH2:9][OH:10]\"}",
"reactionStep": {
"id": "sa_520573df5b124debeddd5a0f",
"reactionHash": "d64c9046775947f602a74f2afc79d155f06dad59996c4e1b89e6fb5bafce81bf"
},
"children": [
{
"id": "15808",
"routeId": "sa_588e0f623c8bf3c72e31f6b3",
"moleculeId": "sa_ed4b0a3d4ea2fce6dc0a914e",
"parentId": "15807",
"isLeaf": true,
"molecule": {
"id": "sa_ed4b0a3d4ea2fce6dc0a914e",
"inchikey": "RIERSGULWXEJKL-UHFFFAOYSA-N",
"smiles": "Cc1c(O)cccc1C(=O)O"
},
"smiles": "Cc1c(O)cccc1C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}