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
7f2b7be96c8e5bb5f1dfcc944e5d4e129fc392f0477f604f652dab7935680169
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aca01nl7qddzo4c8hh7",
"signature": "7f2b7be96c8e5bb5f1dfcc944e5d4e129fc392f0477f604f652dab7935680169",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aca01nk7qddzm2t4xph",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05884",
"moleculeId": "lauz3vtc9qp57hr67sv5pg22",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lauz3vtc9qp57hr67sv5pg22",
"inchikey": "WRELEUGQBWXAPV-UHFFFAOYSA-N",
"smiles": "Cc1c(OCC(=O)OC(C)(C)C)cccc1C(C)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aca01nm7qdd78hourjr",
"routeId": "cmisc0aca01nl7qddzo4c8hh7",
"moleculeId": "lauz3vtc9qp57hr67sv5pg22",
"parentId": null,
"reactionStepId": "pot0mgt6ira9cr5t5lzrjbpt",
"isLeaf": false,
"molecule": {
"id": "lauz3vtc9qp57hr67sv5pg22",
"inchikey": "WRELEUGQBWXAPV-UHFFFAOYSA-N",
"smiles": "Cc1c(OCC(=O)OC(C)(C)C)cccc1C(C)O"
},
"reactionStep": {
"id": "pot0mgt6ira9cr5t5lzrjbpt",
"reactionHash": "dc94fc531c510fb75152d692e630b452e9a65fd8e69fbe8be9ff9576ab87489a",
"template": null,
"metadata": "{\"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]\"}"
},
"children": [
{
"id": "cmisc0aca01nn7qdd25w7o0ur",
"routeId": "cmisc0aca01nl7qddzo4c8hh7",
"moleculeId": "vbnslv216bgh5zxvqkvnlvp5",
"parentId": "cmisc0aca01nm7qdd78hourjr",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "vbnslv216bgh5zxvqkvnlvp5",
"inchikey": "RQNMYNYHBQQZSP-UHFFFAOYSA-M",
"smiles": "[CH3][Mg][Cl]"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0aca01no7qddy2rk03fp",
"routeId": "cmisc0aca01nl7qddzo4c8hh7",
"moleculeId": "d4446cvbnurt13s0utsyhuwf",
"parentId": "cmisc0aca01nm7qdd78hourjr",
"reactionStepId": "klj4n3gzg8gmciwe7c8mi9ix",
"isLeaf": false,
"molecule": {
"id": "d4446cvbnurt13s0utsyhuwf",
"inchikey": "ZXGQEZNIBUOWSJ-UHFFFAOYSA-N",
"smiles": "Cc1c(C=O)cccc1OCC(=O)OC(C)(C)C"
},
"reactionStep": {
"id": "klj4n3gzg8gmciwe7c8mi9ix",
"reactionHash": "37ace1c57bb4b40bd131f84b6966bc8d018a761041ab4dfac1f14d05a36c07ec",
"template": null,
"metadata": "{\"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]\"}"
},
"children": [
{
"id": "cmisc0acb01np7qdd71diy665",
"routeId": "cmisc0aca01nl7qddzo4c8hh7",
"moleculeId": "bob9d1mdrjgb7dttbcjb3fp5",
"parentId": "cmisc0aca01no7qddy2rk03fp",
"reactionStepId": "ql1kj3st6nxeyp0iignxg395",
"isLeaf": false,
"molecule": {
"id": "bob9d1mdrjgb7dttbcjb3fp5",
"inchikey": "LKIJFOYYOPQVPQ-UHFFFAOYSA-N",
"smiles": "Cc1c(CO)cccc1OCC(=O)OC(C)(C)C"
},
"reactionStep": {
"id": "ql1kj3st6nxeyp0iignxg395",
"reactionHash": "c2a465c704c222d7d5cbcd6968681c2a972456a3c19a07d077b5d33a0b853651",
"template": null,
"metadata": "{\"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]\"}"
},
"children": [
{
"id": "cmisc0acb01nq7qddhubfcrj4",
"routeId": "cmisc0aca01nl7qddzo4c8hh7",
"moleculeId": "dqst17sbnokhoeaygztn4mle",
"parentId": "cmisc0acb01np7qdd71diy665",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dqst17sbnokhoeaygztn4mle",
"inchikey": "BNWCETAHAJSBFG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0acb01nr7qddguq6f866",
"routeId": "cmisc0aca01nl7qddzo4c8hh7",
"moleculeId": "fvoznmg4d7j7qeriiwvt5ekg",
"parentId": "cmisc0acb01np7qdd71diy665",
"reactionStepId": "gewp0ao2ryuhkkifhkt6a5st",
"isLeaf": false,
"molecule": {
"id": "fvoznmg4d7j7qeriiwvt5ekg",
"inchikey": "QWFILMGCTBJAQQ-UHFFFAOYSA-N",
"smiles": "Cc1c(O)cccc1CO"
},
"reactionStep": {
"id": "gewp0ao2ryuhkkifhkt6a5st",
"reactionHash": "d64c9046775947f602a74f2afc79d155f06dad59996c4e1b89e6fb5bafce81bf",
"template": null,
"metadata": "{\"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]\"}"
},
"children": [
{
"id": "cmisc0acb01ns7qdd1siptiua",
"routeId": "cmisc0aca01nl7qddzo4c8hh7",
"moleculeId": "yaec56bftfmdrt6wrsz35wu2",
"parentId": "cmisc0acb01nr7qddguq6f866",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "yaec56bftfmdrt6wrsz35wu2",
"inchikey": "RIERSGULWXEJKL-UHFFFAOYSA-N",
"smiles": "Cc1c(O)cccc1C(=O)O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}