Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CC1(OC(C)=O)CCC(C)(C)c2ccc(Br)cc21
InChiKey
AJDPJJKMJXCYJT-UHFFFAOYSA-N
Route Content Hash
35c2199e355230ffa8b5298935a422515bd51abf8c566c895c3177c1d3947464
Route Signature
70d4cadb6794a3e5ad4c4bfdbafa4e0f77c6bde75217b0235f07b6217cb9d95f
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0afx021c7qddwrhwydjj",
"signature": "70d4cadb6794a3e5ad4c4bfdbafa4e0f77c6bde75217b0235f07b6217cb9d95f",
"contentHash": "35c2199e355230ffa8b5298935a422515bd51abf8c566c895c3177c1d3947464",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0afx021b7qddvg0ynufc",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01684",
"moleculeId": "bdg7din0ils29aflkkoy6ok6",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "bdg7din0ils29aflkkoy6ok6",
"inchikey": "AJDPJJKMJXCYJT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1(OC(C)=O)CCC(C)(C)c2ccc(Br)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0afy021d7qddolk90x01",
"routeId": "cmisc0afx021c7qddwrhwydjj",
"moleculeId": "bdg7din0ils29aflkkoy6ok6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040127469A1;0841;167759\",\"rsmi\":\"CC(=O)O[C:9]([CH3:10])=[O:11].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7]1([OH:8])[CH2:12][CH2:13][C:14]([CH3:15])([CH3:16])[c:17]2[cH:18][cH:19][c:20]([Br:21])[cH:22][c:23]21>CCOC(C)=O.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7]1([O:8][C:9]([CH3:10])=[O:11])[CH2:12][CH2:13][C:14]([CH3:15])([CH3:16])[c:17]2[cH:18][cH:19][c:20]([Br:21])[cH:22][c:23]21\"}",
"molecule": {
"id": "bdg7din0ils29aflkkoy6ok6",
"inchikey": "AJDPJJKMJXCYJT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1(OC(C)=O)CCC(C)(C)c2ccc(Br)cc21"
},
"children": [
{
"id": "cmisc0afy021e7qddnn8tvic8",
"routeId": "cmisc0afx021c7qddwrhwydjj",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc0afy021d7qddolk90x01",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc0afy021f7qdduamzn52x",
"routeId": "cmisc0afx021c7qddwrhwydjj",
"moleculeId": "evtaws6tfujlh1eaj6xu3h09",
"parentId": "cmisc0afy021d7qddolk90x01",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040127469A1;0838;167758\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[C:7]1(=[O:8])[CH2:9][CH2:10][C:11]([CH3:12])([CH3:13])[c:14]2[cH:15][cH:16][c:17]([Br:18])[cH:19][c:20]21>[Zn].c1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7]1([OH:8])[CH2:9][CH2:10][C:11]([CH3:12])([CH3:13])[c:14]2[cH:15][cH:16][c:17]([Br:18])[cH:19][c:20]21\"}",
"molecule": {
"id": "evtaws6tfujlh1eaj6xu3h09",
"inchikey": "FURZMSYUFNLBGD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1(O)CCC(C)(C)c2ccc(Br)cc21"
},
"children": [
{
"id": "cmisc0afy021g7qddawa098ke",
"routeId": "cmisc0afx021c7qddwrhwydjj",
"moleculeId": "to0kasqkt3vls3skem2d1uun",
"parentId": "cmisc0afy021f7qdduamzn52x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040127469A1;0315;167729\",\"rsmi\":\"CC(=O)OC(C)=[O:7].[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][c:8]2[cH:9][c:10]([Br:11])[cH:12][cH:13][c:14]21>CC(=O)O.[Cr+6].[O-2].[O-2].[O-2].c1ccccc1>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][C:6](=[O:7])[c:8]2[cH:9][c:10]([Br:11])[cH:12][cH:13][c:14]21\"}",
"molecule": {
"id": "to0kasqkt3vls3skem2d1uun",
"inchikey": "QZSBQGIPLDEDIX-UHFFFAOYSA-N",
"smiles": "CC1(C)CCC(=O)c2cc(Br)ccc21"
},
"children": [
{
"id": "cmisc0afz021i7qddmt9osj9g",
"routeId": "cmisc0afx021c7qddwrhwydjj",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc0afy021g7qddawa098ke",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc0afz021j7qdd966p2ks4",
"routeId": "cmisc0afx021c7qddwrhwydjj",
"moleculeId": "gjmm93dvtrqelkihe89ue7sf",
"parentId": "cmisc0afy021g7qddawa098ke",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040127469A1;0312;167728\",\"rsmi\":\"O[C:2]([CH3:1])([CH3:3])[CH2:4][CH2:5][CH2:6][c:7]1[cH:8][c:9]([Br:10])[cH:11][cH:12][cH:13]1>O.O=S(=O)(O)O>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][c:7]2[cH:8][c:9]([Br:10])[cH:11][cH:12][c:13]21\"}",
"molecule": {
"id": "gjmm93dvtrqelkihe89ue7sf",
"inchikey": "IWVTVUANDUIMMI-UHFFFAOYSA-N",
"smiles": "CC1(C)CCCc2cc(Br)ccc21"
},
"children": [
{
"id": "cmisc0afz021k7qddmlflnlp2",
"routeId": "cmisc0afx021c7qddwrhwydjj",
"moleculeId": "qq5do4lge7gavwifdoui9m7g",
"parentId": "cmisc0afz021j7qdd966p2ks4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qq5do4lge7gavwifdoui9m7g",
"inchikey": "RVTIVSNMACAFES-UHFFFAOYSA-N",
"smiles": "CC(C)(O)CCCc1cccc(Br)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0afy021h7qdd3h4ango9",
"routeId": "cmisc0afx021c7qddwrhwydjj",
"moleculeId": "dm7clmt4s3j51ahty4s8dwwt",
"parentId": "cmisc0afy021f7qdduamzn52x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dm7clmt4s3j51ahty4s8dwwt",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"children": []
}
]
}
]
}
}