Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)CC(CS)C(=O)NCC=O
InChiKey
GWLKOSRETHMPSS-UHFFFAOYSA-N
Route Signature
c346c5f6c528f28bb1db2043d4e2f8fea553eb5c63a45e103aeb1985b4e85f55
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e38f92f209931413867f8e65",
"signature": "c346c5f6c528f28bb1db2043d4e2f8fea553eb5c63a45e103aeb1985b4e85f55",
"contentHash": "7fd19c3f1c4128da1412c3c8441e86b4e72c1c5b5e7ca5be2e3dcdc3768d1412",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_6f463bdd7d01a114857d866a",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06536",
"moleculeId": "sa_6b8f2ec038571c07039c57d2",
"smiles": "CC(C)CC(CS)C(=O)NCC=O",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_6b8f2ec038571c07039c57d2",
"inchikey": "GWLKOSRETHMPSS-UHFFFAOYSA-N",
"smiles": "CC(C)CC(CS)C(=O)NCC=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15953",
"routeId": "sa_e38f92f209931413867f8e65",
"moleculeId": "sa_6b8f2ec038571c07039c57d2",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_6b8f2ec038571c07039c57d2",
"inchikey": "GWLKOSRETHMPSS-UHFFFAOYSA-N",
"smiles": "CC(C)CC(CS)C(=O)NCC=O"
},
"smiles": "CC(C)CC(CS)C(=O)NCC=O",
"reactionStepId": "sa_a72d89fe96bd67e38410ce39",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04327111;;94925\",\"rsmi\":\"CO[CH:12]([CH2:11][NH:10][C:8]([CH:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[CH2:6][SH:7])=[O:9])[O:13]C>Cl.O>[CH3:1][CH:2]([CH3:3])[CH2:4][CH:5]([CH2:6][SH:7])[C:8](=[O:9])[NH:10][CH2:11][CH:12]=[O:13]\"},\"mapped_reaction_smiles\":\"CO[CH:12]([CH2:11][NH:10][C:8]([CH:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[CH2:6][SH:7])=[O:9])[O:13]C>Cl.O>[CH3:1][CH:2]([CH3:3])[CH2:4][CH:5]([CH2:6][SH:7])[C:8](=[O:9])[NH:10][CH2:11][CH:12]=[O:13]\"}",
"reactionStep": {
"id": "sa_a72d89fe96bd67e38410ce39",
"reactionHash": "d3eca63524a2a36006087ed0ae484c6ba789e43f6e6b71a9ad5b595b5b5b8024"
},
"children": [
{
"id": "15954",
"routeId": "sa_e38f92f209931413867f8e65",
"moleculeId": "sa_0731439a90b5826e23eaa8c7",
"parentId": "15953",
"isLeaf": false,
"molecule": {
"id": "sa_0731439a90b5826e23eaa8c7",
"inchikey": "BFWVKHNSUSMAGH-UHFFFAOYSA-N",
"smiles": "COC(CNC(=O)C(CS)CC(C)C)OC"
},
"smiles": "COC(CNC(=O)C(CS)CC(C)C)OC",
"reactionStepId": "sa_79d9652a4de17938c4e5e2b5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04327111;;94924\",\"rsmi\":\"CC(=O)[S:10][CH2:9][CH:8]([C:6]([NH:5][CH2:4][CH:3]([O:2][CH3:1])[O:15][CH3:16])=[O:7])[CH2:11][CH:12]([CH3:13])[CH3:14]>CCO>[CH3:1][O:2][CH:3]([CH2:4][NH:5][C:6](=[O:7])[CH:8]([CH2:9][SH:10])[CH2:11][CH:12]([CH3:13])[CH3:14])[O:15][CH3:16]\"},\"mapped_reaction_smiles\":\"CC(=O)[S:10][CH2:9][CH:8]([C:6]([NH:5][CH2:4][CH:3]([O:2][CH3:1])[O:15][CH3:16])=[O:7])[CH2:11][CH:12]([CH3:13])[CH3:14]>CCO>[CH3:1][O:2][CH:3]([CH2:4][NH:5][C:6](=[O:7])[CH:8]([CH2:9][SH:10])[CH2:11][CH:12]([CH3:13])[CH3:14])[O:15][CH3:16]\"}",
"reactionStep": {
"id": "sa_79d9652a4de17938c4e5e2b5",
"reactionHash": "2a85c053566ef96cf2a4278b97bf2a3672427f97e5433f26ea8aca125e11692c"
},
"children": [
{
"id": "15955",
"routeId": "sa_e38f92f209931413867f8e65",
"moleculeId": "sa_9d45c7bfff0a6cc75d01c30f",
"parentId": "15954",
"isLeaf": false,
"molecule": {
"id": "sa_9d45c7bfff0a6cc75d01c30f",
"inchikey": "QJOPKOMRAWGHPR-UHFFFAOYSA-N",
"smiles": "COC(CNC(=O)C(CSC(C)=O)CC(C)C)OC"
},
"smiles": "COC(CNC(=O)C(CSC(C)=O)CC(C)C)OC",
"reactionStepId": "sa_38eb06d92d08bc35269cd4bf",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04327111;;94923\",\"rsmi\":\"O[C:6](=[O:7])[CH:8]([CH2:9][S:10][C:11]([CH3:12])=[O:13])[CH2:14][CH:15]([CH3:16])[CH3:17].[CH3:1][O:2][CH:3]([CH2:4][NH2:5])[O:18][CH3:19]>C1CCOC1.CCN(CC)CC.CCOC(=O)Cl>[CH3:1][O:2][CH:3]([CH2:4][NH:5][C:6](=[O:7])[CH:8]([CH2:9][S:10][C:11]([CH3:12])=[O:13])[CH2:14][CH:15]([CH3:16])[CH3:17])[O:18][CH3:19]\"},\"mapped_reaction_smiles\":\"O[C:6](=[O:7])[CH:8]([CH2:9][S:10][C:11]([CH3:12])=[O:13])[CH2:14][CH:15]([CH3:16])[CH3:17].[CH3:1][O:2][CH:3]([CH2:4][NH2:5])[O:18][CH3:19]>C1CCOC1.CCN(CC)CC.CCOC(=O)Cl>[CH3:1][O:2][CH:3]([CH2:4][NH:5][C:6](=[O:7])[CH:8]([CH2:9][S:10][C:11]([CH3:12])=[O:13])[CH2:14][CH:15]([CH3:16])[CH3:17])[O:18][CH3:19]\"}",
"reactionStep": {
"id": "sa_38eb06d92d08bc35269cd4bf",
"reactionHash": "6638dac6a931b0c75a73bad3d04ba1c4351945378809e2a31b10b9de8bb54024"
},
"children": [
{
"id": "15956",
"routeId": "sa_e38f92f209931413867f8e65",
"moleculeId": "sa_3cc496e582925de754d91257",
"parentId": "15955",
"isLeaf": true,
"molecule": {
"id": "sa_3cc496e582925de754d91257",
"inchikey": "AVFUGXZVSMKHDL-UHFFFAOYSA-N",
"smiles": "CC(=O)SCC(CC(C)C)C(=O)O"
},
"smiles": "CC(=O)SCC(CC(C)C)C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15957",
"routeId": "sa_e38f92f209931413867f8e65",
"moleculeId": "sa_b8573c1cdd0f1c6b81849d15",
"parentId": "15955",
"isLeaf": true,
"molecule": {
"id": "sa_b8573c1cdd0f1c6b81849d15",
"inchikey": "QKWWDTYDYOFRJL-UHFFFAOYSA-N",
"smiles": "COC(CN)OC"
},
"smiles": "COC(CN)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}