Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)CCCn1cnnn1
InChiKey
OFKHGGBURKUCOM-UHFFFAOYSA-N
Route Signature
bc90044167dea498bc1cb098c83851f58fc3b453442033498dddb302a69da89e
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_04dfc4f2e070cd84bb2461d6",
"signature": "bc90044167dea498bc1cb098c83851f58fc3b453442033498dddb302a69da89e",
"contentHash": "192074d7379a3958237d6a03f0adfbfc47c86a8cb2ee76ff9d5d5342a1773381",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_07d9be1e23ace148f6d91c01",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09017",
"moleculeId": "sa_51a78dad2a8c41b01599dc60",
"smiles": "O=C(O)CCCn1cnnn1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_51a78dad2a8c41b01599dc60",
"inchikey": "OFKHGGBURKUCOM-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCn1cnnn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8794",
"routeId": "sa_04dfc4f2e070cd84bb2461d6",
"moleculeId": "sa_51a78dad2a8c41b01599dc60",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_51a78dad2a8c41b01599dc60",
"inchikey": "OFKHGGBURKUCOM-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCn1cnnn1"
},
"smiles": "O=C(O)CCCn1cnnn1",
"reactionStepId": "sa_67a2a33bd15f290212fe114a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04794109;;184561\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][CH2:5][CH2:6][n:7]1[cH:8][n:9][n:10][n:11]1>CC(=O)O.Cl.O>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][n:7]1[cH:8][n:9][n:10][n:11]1\"},\"mapped_reaction_smiles\":\"CC[O:3][C:2](=[O:1])[CH2:4][CH2:5][CH2:6][n:7]1[cH:8][n:9][n:10][n:11]1>CC(=O)O.Cl.O>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][n:7]1[cH:8][n:9][n:10][n:11]1\"}",
"reactionStep": {
"id": "sa_67a2a33bd15f290212fe114a",
"reactionHash": "b90ed49175c5b04a6e30c2a612ecebb2fdac0ea6a7b63b5ae3a4053523d4be17"
},
"children": [
{
"id": "8795",
"routeId": "sa_04dfc4f2e070cd84bb2461d6",
"moleculeId": "sa_3fb1600a84c4b85c9d83cf1f",
"parentId": "8794",
"isLeaf": false,
"molecule": {
"id": "sa_3fb1600a84c4b85c9d83cf1f",
"inchikey": "UZVOTCMNHHLBSF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCn1cnnn1"
},
"smiles": "CCOC(=O)CCCn1cnnn1",
"reactionStepId": "sa_0824556415578b14e0569af8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04794109;;184560\",\"rsmi\":\"CCO[CH:10](OCC)OCC.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][NH2:9].[N-:11]=[N+:12]=[N-:13]>CC(=O)O.CCOC(C)=O.Cl.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][n:9]1[cH:10][n:11][n:12][n:13]1\"},\"mapped_reaction_smiles\":\"CCO[CH:10](OCC)OCC.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][NH2:9].[N-:11]=[N+:12]=[N-:13]>CC(=O)O.CCOC(C)=O.Cl.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][n:9]1[cH:10][n:11][n:12][n:13]1\"}",
"reactionStep": {
"id": "sa_0824556415578b14e0569af8",
"reactionHash": "608a8ddc59e4fcbf92c71a3d837ab57dbcc4e26dd3110f4d27425ea17754228e"
},
"children": [
{
"id": "8796",
"routeId": "sa_04dfc4f2e070cd84bb2461d6",
"moleculeId": "sa_dc98236d967ab0cdbd0fcd04",
"parentId": "8795",
"isLeaf": true,
"molecule": {
"id": "sa_dc98236d967ab0cdbd0fcd04",
"inchikey": "GKASDNZWUGIAMG-UHFFFAOYSA-N",
"smiles": "CCOC(OCC)OCC"
},
"smiles": "CCOC(OCC)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8797",
"routeId": "sa_04dfc4f2e070cd84bb2461d6",
"moleculeId": "sa_50a8f83dd89c267fbada1205",
"parentId": "8795",
"isLeaf": true,
"molecule": {
"id": "sa_50a8f83dd89c267fbada1205",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"smiles": "[N-]=[N+]=[N-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8798",
"routeId": "sa_04dfc4f2e070cd84bb2461d6",
"moleculeId": "sa_bd6677c775591d19ad95b938",
"parentId": "8795",
"isLeaf": true,
"molecule": {
"id": "sa_bd6677c775591d19ad95b938",
"inchikey": "MAFQLJCYFMKEJJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCN"
},
"smiles": "CCOC(=O)CCCN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}