Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1cnc2cnc(Br)cc21
InChiKey
ZDGQPGTXKSJCCT-UHFFFAOYSA-N
Route Signature
f681270596a0200157fed8747a182a9169dfe24c1411a0ec7122f8c1dea2059c
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_5090247f9ec2f3792e7cb77d",
"signature": "f681270596a0200157fed8747a182a9169dfe24c1411a0ec7122f8c1dea2059c",
"contentHash": "ffde4d07df2345e74b46deb6ceb2015e66889a4dfffd46bff19d05ef60cd8951",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_1ab009ea0d90d8d7bb5b10f7",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07963",
"moleculeId": "sa_24b15094e80349d690ede30f",
"smiles": "Cn1cnc2cnc(Br)cc21",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_24b15094e80349d690ede30f",
"inchikey": "ZDGQPGTXKSJCCT-UHFFFAOYSA-N",
"smiles": "Cn1cnc2cnc(Br)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16308",
"routeId": "sa_5090247f9ec2f3792e7cb77d",
"moleculeId": "sa_24b15094e80349d690ede30f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_24b15094e80349d690ede30f",
"inchikey": "ZDGQPGTXKSJCCT-UHFFFAOYSA-N",
"smiles": "Cn1cnc2cnc(Br)cc21"
},
"smiles": "Cn1cnc2cnc(Br)cc21",
"reactionStepId": "sa_f30110ac17a34db9cd146f26",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120040951A1;0273;1179088\",\"rsmi\":\"CCO[CH:3](OCC)OCC.[CH3:1][NH:2][c:6]1[c:5]([NH2:4])[cH:11][n:10][c:8]([Br:9])[cH:7]1>>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[cH:7][c:8]([Br:9])[n:10][cH:11]2\"},\"mapped_reaction_smiles\":\"CCO[CH:3](OCC)OCC.[CH3:1][NH:2][c:6]1[c:5]([NH2:4])[cH:11][n:10][c:8]([Br:9])[cH:7]1>>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[cH:7][c:8]([Br:9])[n:10][cH:11]2\"}",
"reactionStep": {
"id": "sa_f30110ac17a34db9cd146f26",
"reactionHash": "37d325ffc5ddce373e20291853ac789a88acc74239abc2bacd3519f311a31eac"
},
"children": [
{
"id": "16309",
"routeId": "sa_5090247f9ec2f3792e7cb77d",
"moleculeId": "sa_dc98236d967ab0cdbd0fcd04",
"parentId": "16308",
"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": "16310",
"routeId": "sa_5090247f9ec2f3792e7cb77d",
"moleculeId": "sa_db99717fdb0660adec131782",
"parentId": "16308",
"isLeaf": false,
"molecule": {
"id": "sa_db99717fdb0660adec131782",
"inchikey": "MNAFCHNZEMIAPI-UHFFFAOYSA-N",
"smiles": "CNc1cc(Br)ncc1N"
},
"smiles": "CNc1cc(Br)ncc1N",
"reactionStepId": "sa_85f3a281e3b340988e5c1fb1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120040951A1;0272;1179087\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([NH:2][CH3:1])[cH:10][c:8]([Br:9])[n:7][cH:6]1>CC(=O)O.[Fe]>[CH3:1][NH:2][c:3]1[c:4]([NH2:5])[cH:6][n:7][c:8]([Br:9])[cH:10]1\"},\"mapped_reaction_smiles\":\"O=[N+:5]([O-])[c:4]1[c:3]([NH:2][CH3:1])[cH:10][c:8]([Br:9])[n:7][cH:6]1>CC(=O)O.[Fe]>[CH3:1][NH:2][c:3]1[c:4]([NH2:5])[cH:6][n:7][c:8]([Br:9])[cH:10]1\"}",
"reactionStep": {
"id": "sa_85f3a281e3b340988e5c1fb1",
"reactionHash": "94e902e4b1965a634dd6568f8f43deb5c0c82b3defb011e1fb8d4cd207001bad"
},
"children": [
{
"id": "16311",
"routeId": "sa_5090247f9ec2f3792e7cb77d",
"moleculeId": "sa_7a48555e3deb5daa06702694",
"parentId": "16310",
"isLeaf": false,
"molecule": {
"id": "sa_7a48555e3deb5daa06702694",
"inchikey": "DVJXGNPUDMVFRQ-UHFFFAOYSA-N",
"smiles": "CNc1cc(Br)ncc1[N+](=O)[O-]"
},
"smiles": "CNc1cc(Br)ncc1[N+](=O)[O-]",
"reactionStepId": "sa_bd46f4b9d2372f34db6ba141",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120040951A1;0271;1179086\",\"rsmi\":\"Br[c:3]1[cH:4][c:5]([Br:6])[n:7][cH:8][c:9]1[N+:10](=[O:11])[O-:12].[CH3:1][NH2:2]>C1CCOC1.Cl.[Na+]>[CH3:1][NH:2][c:3]1[cH:4][c:5]([Br:6])[n:7][cH:8][c:9]1[N+:10](=[O:11])[O-:12]\"},\"mapped_reaction_smiles\":\"Br[c:3]1[cH:4][c:5]([Br:6])[n:7][cH:8][c:9]1[N+:10](=[O:11])[O-:12].[CH3:1][NH2:2]>C1CCOC1.Cl.[Na+]>[CH3:1][NH:2][c:3]1[cH:4][c:5]([Br:6])[n:7][cH:8][c:9]1[N+:10](=[O:11])[O-:12]\"}",
"reactionStep": {
"id": "sa_bd46f4b9d2372f34db6ba141",
"reactionHash": "7b5cc7318c5dfa1e1b195b53d2c11147202b8ee826179017a1a3795c500afbc7"
},
"children": [
{
"id": "16312",
"routeId": "sa_5090247f9ec2f3792e7cb77d",
"moleculeId": "sa_e00cdbb7fb9d3ecf114a19d3",
"parentId": "16311",
"isLeaf": true,
"molecule": {
"id": "sa_e00cdbb7fb9d3ecf114a19d3",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"smiles": "CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16313",
"routeId": "sa_5090247f9ec2f3792e7cb77d",
"moleculeId": "sa_bd9cc5ad220f479270bc10e2",
"parentId": "16311",
"isLeaf": true,
"molecule": {
"id": "sa_bd9cc5ad220f479270bc10e2",
"inchikey": "RZZGFCFQBVRQSX-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnc(Br)cc1Br"
},
"smiles": "O=[N+]([O-])c1cnc(Br)cc1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}