Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc2ncc3c(N)nc(-c4cncc(OCCNCc5ccc(F)cc5)c4)cc3c2cc1OC
InChiKey
AIBFUOSTUVSFPL-UHFFFAOYSA-N
Route Signature
8034c1690f8b720e52fcc8ec6ff00f76f0065b2a07bdc6e5485b41b3921da5df
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_377b69f2a95c75f43d742be1",
"signature": "8034c1690f8b720e52fcc8ec6ff00f76f0065b2a07bdc6e5485b41b3921da5df",
"contentHash": "6f03a302000e56e46c3e70e194747cda2476e79d45e8dc5c3bf17b1b92d18a02",
"length": 3,
"isConvergent": true
},
"target": {
"id": "sa_b321bc82e3f9de747bd8062d",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-040/190",
"moleculeId": "sa_9433800f6be06faf6889c495",
"smiles": "COc1cc2ncc3c(N)nc(-c4cncc(OCCNCc5ccc(F)cc5)c4)cc3c2cc1OC",
"routeLength": 3,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_9433800f6be06faf6889c495",
"inchikey": "AIBFUOSTUVSFPL-UHFFFAOYSA-N",
"smiles": "COc1cc2ncc3c(N)nc(-c4cncc(OCCNCc5ccc(F)cc5)c4)cc3c2cc1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18536",
"routeId": "sa_377b69f2a95c75f43d742be1",
"moleculeId": "sa_9433800f6be06faf6889c495",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_9433800f6be06faf6889c495",
"inchikey": "AIBFUOSTUVSFPL-UHFFFAOYSA-N",
"smiles": "COc1cc2ncc3c(N)nc(-c4cncc(OCCNCc5ccc(F)cc5)c4)cc3c2cc1OC"
},
"smiles": "COc1cc2ncc3c(N)nc(-c4cncc(OCCNCc5ccc(F)cc5)c4)cc3c2cc1OC",
"reactionStepId": "sa_2aa9e8bed8ba6b230c023139",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2aa9e8bed8ba6b230c023139",
"reactionHash": "5ed0d32641e3edce7a70a41f8b6695cccad5cd2740de0d0115f3d35498d4cbc5"
},
"children": [
{
"id": "18537",
"routeId": "sa_377b69f2a95c75f43d742be1",
"moleculeId": "sa_8528d36a922f71d52d19d108",
"parentId": "18536",
"isLeaf": false,
"molecule": {
"id": "sa_8528d36a922f71d52d19d108",
"inchikey": "JOPCMSKRBTXSMV-UHFFFAOYSA-N",
"smiles": "COc1cc2ncc3c(N)nc(-c4cncc(OCCN(Cc5ccc(F)cc5)C(=O)OC(C)(C)C)c4)cc3c2cc1OC"
},
"smiles": "COc1cc2ncc3c(N)nc(-c4cncc(OCCN(Cc5ccc(F)cc5)C(=O)OC(C)(C)C)c4)cc3c2cc1OC",
"reactionStepId": "sa_923fd269d5dfc36f824d13d8",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_923fd269d5dfc36f824d13d8",
"reactionHash": "d11fbe167631002020adb1b3661c18e5cd36851c77f1f63b230b15aa1e82a359"
},
"children": [
{
"id": "18538",
"routeId": "sa_377b69f2a95c75f43d742be1",
"moleculeId": "sa_b821e1a63640e5d9a2d60f95",
"parentId": "18537",
"isLeaf": true,
"molecule": {
"id": "sa_b821e1a63640e5d9a2d60f95",
"inchikey": "XGIUDIMNNMKGDE-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)[N-][Si](C)(C)C"
},
"smiles": "C[Si](C)(C)[N-][Si](C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18539",
"routeId": "sa_377b69f2a95c75f43d742be1",
"moleculeId": "sa_1d54b47479dab9c440f864d8",
"parentId": "18537",
"isLeaf": false,
"molecule": {
"id": "sa_1d54b47479dab9c440f864d8",
"inchikey": "ZBIPSIWRTOSOAC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cncc(OCCN(Cc2ccc(F)cc2)C(=O)OC(C)(C)C)c1"
},
"smiles": "COC(=O)c1cncc(OCCN(Cc2ccc(F)cc2)C(=O)OC(C)(C)C)c1",
"reactionStepId": "sa_bb0b7f2a2d5bec4fb536a4a8",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_bb0b7f2a2d5bec4fb536a4a8",
"reactionHash": "a9591e48fef81c6396892f94235c24edd7fb669edb163988f908c91346adfbdc"
},
"children": [
{
"id": "18540",
"routeId": "sa_377b69f2a95c75f43d742be1",
"moleculeId": "sa_1d6c069024fcdd29a49e6deb",
"parentId": "18539",
"isLeaf": true,
"molecule": {
"id": "sa_1d6c069024fcdd29a49e6deb",
"inchikey": "KJJSHOHQQHACLE-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cncc(O)c1"
},
"smiles": "COC(=O)c1cncc(O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18541",
"routeId": "sa_377b69f2a95c75f43d742be1",
"moleculeId": "sa_9c6e680ae9d17e78856f2359",
"parentId": "18539",
"isLeaf": true,
"molecule": {
"id": "sa_9c6e680ae9d17e78856f2359",
"inchikey": "NNFGOAWCKXSWPT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N(CCO)Cc1ccc(F)cc1"
},
"smiles": "CC(C)(C)OC(=O)N(CCO)Cc1ccc(F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18542",
"routeId": "sa_377b69f2a95c75f43d742be1",
"moleculeId": "sa_82dc43346d29da0397fd82c5",
"parentId": "18537",
"isLeaf": false,
"molecule": {
"id": "sa_82dc43346d29da0397fd82c5",
"inchikey": "ZHCWDEJQYMLFKE-UHFFFAOYSA-N",
"smiles": "COc1cc2ncc(C#N)c(C)c2cc1OC"
},
"smiles": "COc1cc2ncc(C#N)c(C)c2cc1OC",
"reactionStepId": "sa_f644e71848a9a5a714f511b2",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_f644e71848a9a5a714f511b2",
"reactionHash": "a06b2bbb6b0479c06f621cff7b9f0918fcc5067794f5a0dccd8ab0ce8dc2cfc7"
},
"children": [
{
"id": "18543",
"routeId": "sa_377b69f2a95c75f43d742be1",
"moleculeId": "sa_2b0d61bbd0c85fd1e89241d2",
"parentId": "18542",
"isLeaf": true,
"molecule": {
"id": "sa_2b0d61bbd0c85fd1e89241d2",
"inchikey": "BKPGYZDUUUJINL-UHFFFAOYSA-N",
"smiles": "COc1cc2nc(Cl)c(C#N)c(C)c2cc1OC"
},
"smiles": "COc1cc2nc(Cl)c(C#N)c(C)c2cc1OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}