Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cccc(-c2nnc(CCl)o2)c1
InChiKey
VXBGMUZLSIALKT-UHFFFAOYSA-N
Route Signature
4ec4a4ddad2243c42d4b613a743b5b102714f9231b213c0c9559a0b177c59c43
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_58bc66fe2544ddefe9ab1d80",
"signature": "4ec4a4ddad2243c42d4b613a743b5b102714f9231b213c0c9559a0b177c59c43",
"contentHash": "405e9c88e78375bc8142592a099ba90d8f100854cfef1daa2c7126435f9e18ac",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_5baf1d326494e465f97c3ba4",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05391",
"moleculeId": "sa_7eccd221342a541a6188f4c2",
"smiles": "N#Cc1cccc(-c2nnc(CCl)o2)c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_7eccd221342a541a6188f4c2",
"inchikey": "VXBGMUZLSIALKT-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(-c2nnc(CCl)o2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7671",
"routeId": "sa_58bc66fe2544ddefe9ab1d80",
"moleculeId": "sa_7eccd221342a541a6188f4c2",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7eccd221342a541a6188f4c2",
"inchikey": "VXBGMUZLSIALKT-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(-c2nnc(CCl)o2)c1"
},
"smiles": "N#Cc1cccc(-c2nnc(CCl)o2)c1",
"reactionStepId": "sa_0e4c7da29a882b576468d32f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080045571A1;1700;549943\",\"rsmi\":\"O=[C:6]([c:5]1[cH:4][c:3]([C:2]#[N:1])[cH:15][cH:14][cH:13]1)[NH:7][NH:8][C:9]([CH2:10][Cl:11])=[O:12]>CN(C)C=O.Cc1ccccc1.O=C(O)O.O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3.[K+].[K+]>[N:1]#[C:2][c:3]1[cH:4][c:5](-[c:6]2[n:7][n:8][c:9]([CH2:10][Cl:11])[o:12]2)[cH:13][cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"O=[C:6]([c:5]1[cH:4][c:3]([C:2]#[N:1])[cH:15][cH:14][cH:13]1)[NH:7][NH:8][C:9]([CH2:10][Cl:11])=[O:12]>CN(C)C=O.Cc1ccccc1.O=C(O)O.O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3.[K+].[K+]>[N:1]#[C:2][c:3]1[cH:4][c:5](-[c:6]2[n:7][n:8][c:9]([CH2:10][Cl:11])[o:12]2)[cH:13][cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_0e4c7da29a882b576468d32f",
"reactionHash": "166b4f97dd44f6e9dd222e51ee265538f157e0cf09435511676fac1fe7204e51"
},
"children": [
{
"id": "7672",
"routeId": "sa_58bc66fe2544ddefe9ab1d80",
"moleculeId": "sa_ac0671243879cb6c2529f3d6",
"parentId": "7671",
"isLeaf": false,
"molecule": {
"id": "sa_ac0671243879cb6c2529f3d6",
"inchikey": "IVENXUGGVBNFFY-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C(=O)NNC(=O)CCl)c1"
},
"smiles": "N#Cc1cccc(C(=O)NNC(=O)CCl)c1",
"reactionStepId": "sa_b002a3270e7ccc93902e608f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080045571A1;1704;549945\",\"rsmi\":\"Cl[C:12](=[O:13])[CH2:14][Cl:15].[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][NH2:11])[cH:16]1>C1CCOC1.CN(C)C=O>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][NH:11][C:12](=[O:13])[CH2:14][Cl:15])[cH:16]1\"},\"mapped_reaction_smiles\":\"Cl[C:12](=[O:13])[CH2:14][Cl:15].[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][NH2:11])[cH:16]1>C1CCOC1.CN(C)C=O>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][NH:11][C:12](=[O:13])[CH2:14][Cl:15])[cH:16]1\"}",
"reactionStep": {
"id": "sa_b002a3270e7ccc93902e608f",
"reactionHash": "775e93e1cd20196becf0e38c84cedf67f78d252d70c00ecef4b02281dd32125f"
},
"children": [
{
"id": "7673",
"routeId": "sa_58bc66fe2544ddefe9ab1d80",
"moleculeId": "sa_840187d42ad9ae9b6b7a6bec",
"parentId": "7672",
"isLeaf": false,
"molecule": {
"id": "sa_840187d42ad9ae9b6b7a6bec",
"inchikey": "KYKPMNVLZRQRHZ-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C(=O)NN)c1"
},
"smiles": "N#Cc1cccc(C(=O)NN)c1",
"reactionStepId": "sa_3c0234ffbe7493b5af0f3b62",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080045571A1;1439;549841\",\"rsmi\":\"CO[C:8]([c:7]1[cH:6][cH:5][cH:4][c:3]([C:2]#[N:1])[cH:12]1)=[O:9].[NH2:10][NH2:11]>CCO.O>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][NH2:11])[cH:12]1\"},\"mapped_reaction_smiles\":\"CO[C:8]([c:7]1[cH:6][cH:5][cH:4][c:3]([C:2]#[N:1])[cH:12]1)=[O:9].[NH2:10][NH2:11]>CCO.O>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][NH2:11])[cH:12]1\"}",
"reactionStep": {
"id": "sa_3c0234ffbe7493b5af0f3b62",
"reactionHash": "06722f6c47b2bdb5d54cf895893e558bddf7fc95c57f0f696bf4ce04b9fb4365"
},
"children": [
{
"id": "7674",
"routeId": "sa_58bc66fe2544ddefe9ab1d80",
"moleculeId": "sa_681b90bfe3789a310096845b",
"parentId": "7673",
"isLeaf": true,
"molecule": {
"id": "sa_681b90bfe3789a310096845b",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"smiles": "NN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7675",
"routeId": "sa_58bc66fe2544ddefe9ab1d80",
"moleculeId": "sa_96577fe96fc655a821bad751",
"parentId": "7673",
"isLeaf": true,
"molecule": {
"id": "sa_96577fe96fc655a821bad751",
"inchikey": "XPBHWSMZTSSEJE-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(C#N)c1"
},
"smiles": "COC(=O)c1cccc(C#N)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7676",
"routeId": "sa_58bc66fe2544ddefe9ab1d80",
"moleculeId": "sa_9bcb79a40efded362b9313ac",
"parentId": "7672",
"isLeaf": true,
"molecule": {
"id": "sa_9bcb79a40efded362b9313ac",
"inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCl"
},
"smiles": "O=C(Cl)CCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}