Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCC(=CC=O)CCCCCC
InChiKey
PHQYLFJAHDWHQN-UHFFFAOYSA-N
Route Signature
25bc39db61c9fdde2038e424502cfccbe22efd469b33cf143023f4a45fff64f2
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ce2bda5c5759d7ac076d0335",
"signature": "25bc39db61c9fdde2038e424502cfccbe22efd469b33cf143023f4a45fff64f2",
"contentHash": "26c008e19e8b4f0dc4ed23d12cd5396b14914cb5c1a0b9ddbe1603d3f4d70593",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_e10f25cb008d15eb004f4058",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-05513",
"moleculeId": "sa_9e023fc98624db1fd7aaa32b",
"smiles": "CCCCCCC(=CC=O)CCCCCC",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_9e023fc98624db1fd7aaa32b",
"inchikey": "PHQYLFJAHDWHQN-UHFFFAOYSA-N",
"smiles": "CCCCCCC(=CC=O)CCCCCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15719",
"routeId": "sa_ce2bda5c5759d7ac076d0335",
"moleculeId": "sa_9e023fc98624db1fd7aaa32b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_9e023fc98624db1fd7aaa32b",
"inchikey": "PHQYLFJAHDWHQN-UHFFFAOYSA-N",
"smiles": "CCCCCCC(=CC=O)CCCCCC"
},
"smiles": "CCCCCCC(=CC=O)CCCCCC",
"reactionStepId": "sa_6db551dccd2dee6d981aa9cc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160106842A1;1243;1865189\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[CH:8][CH2:9][OH:10])[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16]>C1CCOC1.CCOCC.CS(C)=O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[CH:8][CH:9]=[O:10])[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16]\"},\"mapped_reaction_smiles\":\"[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[CH:8][CH2:9][OH:10])[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16]>C1CCOC1.CCOCC.CS(C)=O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[CH:8][CH:9]=[O:10])[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16]\"}",
"reactionStep": {
"id": "sa_6db551dccd2dee6d981aa9cc",
"reactionHash": "d9323834aac9aea31e6558992a3d6aff4bf51ee6eab5b866273bcbf58497b83a"
},
"children": [
{
"id": "15720",
"routeId": "sa_ce2bda5c5759d7ac076d0335",
"moleculeId": "sa_9b735372a5eeb3222010d535",
"parentId": "15719",
"isLeaf": false,
"molecule": {
"id": "sa_9b735372a5eeb3222010d535",
"inchikey": "FXXIXXVTRZRMQP-UHFFFAOYSA-N",
"smiles": "CCCCCCC(=CCO)CCCCCC"
},
"smiles": "CCCCCCC(=CCO)CCCCCC",
"reactionStepId": "sa_06c41531e9e3ff463c18354b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160106842A1;1240;1865188\",\"rsmi\":\"CO[C:9]([CH:8]=[C:7]([CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16])=[O:10]>C1CCOC1.CC(C)C[Al+]CC(C)C.[HH]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[CH:8][CH2:9][OH:10])[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16]\"},\"mapped_reaction_smiles\":\"CO[C:9]([CH:8]=[C:7]([CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16])=[O:10]>C1CCOC1.CC(C)C[Al+]CC(C)C.[HH]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[CH:8][CH2:9][OH:10])[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16]\"}",
"reactionStep": {
"id": "sa_06c41531e9e3ff463c18354b",
"reactionHash": "2e3e867f9273267dfa7af8da5d3c690fa4bc2f742510e280874a94a629dad2a5"
},
"children": [
{
"id": "15721",
"routeId": "sa_ce2bda5c5759d7ac076d0335",
"moleculeId": "sa_1f71d02388051b36ab967adb",
"parentId": "15720",
"isLeaf": false,
"molecule": {
"id": "sa_1f71d02388051b36ab967adb",
"inchikey": "UKTOGMOGCWLYGX-UHFFFAOYSA-N",
"smiles": "CCCCCCC(=CC(=O)OC)CCCCCC"
},
"smiles": "CCCCCCC(=CC(=O)OC)CCCCCC",
"reactionStepId": "sa_7b65d013d6cc0af84257a00f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160106842A1;1237;1865187\",\"rsmi\":\"COP(=O)(OC)[CH2:8][C:9](=[O:10])[O:11][CH3:12].O=[C:7]([CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18]>C1CCOC1.Cl.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[CH:8][C:9](=[O:10])[O:11][CH3:12])[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18]\"},\"mapped_reaction_smiles\":\"COP(=O)(OC)[CH2:8][C:9](=[O:10])[O:11][CH3:12].O=[C:7]([CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18]>C1CCOC1.Cl.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[CH:8][C:9](=[O:10])[O:11][CH3:12])[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18]\"}",
"reactionStep": {
"id": "sa_7b65d013d6cc0af84257a00f",
"reactionHash": "ab2c69f1a093c83b141943991cbe6593ec365d76b84eb27d7f64a7979387df2d"
},
"children": [
{
"id": "15722",
"routeId": "sa_ce2bda5c5759d7ac076d0335",
"moleculeId": "sa_e7f3c8d8383f046623062291",
"parentId": "15721",
"isLeaf": true,
"molecule": {
"id": "sa_e7f3c8d8383f046623062291",
"inchikey": "SIGOIUCRXKUEIG-UHFFFAOYSA-N",
"smiles": "COC(=O)CP(=O)(OC)OC"
},
"smiles": "COC(=O)CP(=O)(OC)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15723",
"routeId": "sa_ce2bda5c5759d7ac076d0335",
"moleculeId": "sa_332603ec91e18992f24b8e7a",
"parentId": "15721",
"isLeaf": true,
"molecule": {
"id": "sa_332603ec91e18992f24b8e7a",
"inchikey": "ULIAPOFMBCCSPE-UHFFFAOYSA-N",
"smiles": "CCCCCCC(=O)CCCCCC"
},
"smiles": "CCCCCCC(=O)CCCCCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}