Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCS(=O)(=O)c1ccc(C#N)cc1CN
InChiKey
CCPRQLUXRKXTED-UHFFFAOYSA-N
Route Signature
22492144e581e0b2a159cbec30be7b5f5e4165b5fc5899e54cfa39ba9c36c142
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_11910bb3ec41c9317b9f8c61",
"signature": "22492144e581e0b2a159cbec30be7b5f5e4165b5fc5899e54cfa39ba9c36c142",
"contentHash": "0630cf2b6758286e5a707f8a9fbe4dc06766a28992d237b9c17e9802326bf172",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_45f483a7faf4ff28410e41be",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07426",
"moleculeId": "sa_dcb85e9de1f0d83cffe6523d",
"smiles": "CCS(=O)(=O)c1ccc(C#N)cc1CN",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_dcb85e9de1f0d83cffe6523d",
"inchikey": "CCPRQLUXRKXTED-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(C#N)cc1CN"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16225",
"routeId": "sa_11910bb3ec41c9317b9f8c61",
"moleculeId": "sa_dcb85e9de1f0d83cffe6523d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_dcb85e9de1f0d83cffe6523d",
"inchikey": "CCPRQLUXRKXTED-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(C#N)cc1CN"
},
"smiles": "CCS(=O)(=O)c1ccc(C#N)cc1CN",
"reactionStepId": "sa_e6c1c39b51496279a9f37ef8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150141400A1;0329;1692472\",\"rsmi\":\"Br[CH2:8][c:7]1[c:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[cH:15][cH:14][c:11]([C:12]#[N:13])[cH:10]1.[NH3:9]>CCO>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[c:7]([CH2:8][NH2:9])[cH:10][c:11]([C:12]#[N:13])[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"Br[CH2:8][c:7]1[c:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[cH:15][cH:14][c:11]([C:12]#[N:13])[cH:10]1.[NH3:9]>CCO>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[c:7]([CH2:8][NH2:9])[cH:10][c:11]([C:12]#[N:13])[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_e6c1c39b51496279a9f37ef8",
"reactionHash": "220addc6f7e9c1e5dfaabe45dc6e92638592103ec6865dea8b1ef4ef6540d3d7"
},
"children": [
{
"id": "16226",
"routeId": "sa_11910bb3ec41c9317b9f8c61",
"moleculeId": "sa_ab253bd1405ba4b43b049963",
"parentId": "16225",
"isLeaf": false,
"molecule": {
"id": "sa_ab253bd1405ba4b43b049963",
"inchikey": "AXGQOSSNUDQFAB-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(C#N)cc1CBr"
},
"smiles": "CCS(=O)(=O)c1ccc(C#N)cc1CBr",
"reactionStepId": "sa_7d4bec43dd3a5db9535fea62",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150141400A1;0325;1692471\",\"rsmi\":\"O=C1CCC(=O)N1[Br:9].[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[c:7]([CH3:8])[cH:10][c:11]([C:12]#[N:13])[cH:14][cH:15]1>ClC(Cl)(Cl)Cl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[c:7]([CH2:8][Br:9])[cH:10][c:11]([C:12]#[N:13])[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:9].[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[c:7]([CH3:8])[cH:10][c:11]([C:12]#[N:13])[cH:14][cH:15]1>ClC(Cl)(Cl)Cl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[c:7]([CH2:8][Br:9])[cH:10][c:11]([C:12]#[N:13])[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_7d4bec43dd3a5db9535fea62",
"reactionHash": "9f9ab3926aab9667a91dcd1c0cfff912e8d016a36c4a190d3b014d39bb37910a"
},
"children": [
{
"id": "16227",
"routeId": "sa_11910bb3ec41c9317b9f8c61",
"moleculeId": "sa_ace072a8e46f8910cc00cb3a",
"parentId": "16226",
"isLeaf": true,
"molecule": {
"id": "sa_ace072a8e46f8910cc00cb3a",
"inchikey": "FIOGJZCOKOLACT-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(C#N)cc1C"
},
"smiles": "CCS(=O)(=O)c1ccc(C#N)cc1C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16228",
"routeId": "sa_11910bb3ec41c9317b9f8c61",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "16226",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16229",
"routeId": "sa_11910bb3ec41c9317b9f8c61",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "16225",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}