Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1ccc(-n2nc(O)c3c(=O)c4ccc(Cl)cc4[nH]c3c2=O)cc1
InChiKey
KMUFDNKVCUHNOQ-UHFFFAOYSA-N
Route Signature
f6a94b70212611cd50decd8de6242d0aa223c9a9067f0795c2b974b440417232
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a44a8ebf3c08e2c68f71402e",
"signature": "f6a94b70212611cd50decd8de6242d0aa223c9a9067f0795c2b974b440417232",
"contentHash": "1d08e005a42b80eb7ff95b092d09ceda159ac527c3aa7b51c1d1df1bbf5ad3c3",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_81ef3be32bc7577ccb4a9d37",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-003/190",
"moleculeId": "sa_c447d3293133e6b7489c1e59",
"smiles": "CC(C)c1ccc(-n2nc(O)c3c(=O)c4ccc(Cl)cc4[nH]c3c2=O)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_c447d3293133e6b7489c1e59",
"inchikey": "KMUFDNKVCUHNOQ-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(-n2nc(O)c3c(=O)c4ccc(Cl)cc4[nH]c3c2=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18083",
"routeId": "sa_a44a8ebf3c08e2c68f71402e",
"moleculeId": "sa_c447d3293133e6b7489c1e59",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_c447d3293133e6b7489c1e59",
"inchikey": "KMUFDNKVCUHNOQ-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(-n2nc(O)c3c(=O)c4ccc(Cl)cc4[nH]c3c2=O)cc1"
},
"smiles": "CC(C)c1ccc(-n2nc(O)c3c(=O)c4ccc(Cl)cc4[nH]c3c2=O)cc1",
"reactionStepId": "sa_47a5b890bb1dbd04deb24114",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_47a5b890bb1dbd04deb24114",
"reactionHash": "241d934c95094e02dc3003dd30b5a6cbd40cbddad5637f7240894bf0a77f0c03"
},
"children": [
{
"id": "18084",
"routeId": "sa_a44a8ebf3c08e2c68f71402e",
"moleculeId": "sa_d2ca954893c75a3952d48998",
"parentId": "18083",
"isLeaf": false,
"molecule": {
"id": "sa_d2ca954893c75a3952d48998",
"inchikey": "SLPCQFBJADHSKZ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nc2cc(Cl)ccc2c(O)c1C(=O)OC"
},
"smiles": "COC(=O)c1nc2cc(Cl)ccc2c(O)c1C(=O)OC",
"reactionStepId": "sa_9719a609388567f83e60375f",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_9719a609388567f83e60375f",
"reactionHash": "e31d5032fe40ca4bd9ec4a247f8ba7cde765255d32da6f4ed5fd9036d5f1d2c7"
},
"children": [
{
"id": "18085",
"routeId": "sa_a44a8ebf3c08e2c68f71402e",
"moleculeId": "sa_1f1769f807d2d3652e313d55",
"parentId": "18084",
"isLeaf": true,
"molecule": {
"id": "sa_1f1769f807d2d3652e313d55",
"inchikey": "VHILMKFSCRWWIJ-UHFFFAOYSA-N",
"smiles": "COC(=O)C#CC(=O)OC"
},
"smiles": "COC(=O)C#CC(=O)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18086",
"routeId": "sa_a44a8ebf3c08e2c68f71402e",
"moleculeId": "sa_c5f2f23704155b6a722e7153",
"parentId": "18084",
"isLeaf": true,
"molecule": {
"id": "sa_c5f2f23704155b6a722e7153",
"inchikey": "YPSSCICDVDOEAI-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Cl)cc1N"
},
"smiles": "COC(=O)c1ccc(Cl)cc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18087",
"routeId": "sa_a44a8ebf3c08e2c68f71402e",
"moleculeId": "sa_39a7f36e16ac9b82aee88a4e",
"parentId": "18083",
"isLeaf": true,
"molecule": {
"id": "sa_39a7f36e16ac9b82aee88a4e",
"inchikey": "ZYATZFJUOXJFPY-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(NN)cc1"
},
"smiles": "CC(C)c1ccc(NN)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}