Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=c1[nH]c2c(F)c(F)c(F)c(F)c2[nH]c1=O
InChiKey
WFTLZGPAIOZPTP-UHFFFAOYSA-N
Route Signature
afed6c46ebaa68944541192d6f6a251eea258e37f06a5786c665847808dad50a
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_4fd206fe2a8cefbacdf4e223",
"signature": "afed6c46ebaa68944541192d6f6a251eea258e37f06a5786c665847808dad50a",
"contentHash": "e1ca08b94a6ce2105afa5f0a330fcea7f507b25ed73e335a8d45582166a623ef",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_9651a4f55fed0424b31fc537",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-03072",
"moleculeId": "sa_7d6fbd6d794fb07efacebc6c",
"smiles": "O=c1[nH]c2c(F)c(F)c(F)c(F)c2[nH]c1=O",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_7d6fbd6d794fb07efacebc6c",
"inchikey": "WFTLZGPAIOZPTP-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c2c(F)c(F)c(F)c(F)c2[nH]c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14969",
"routeId": "sa_4fd206fe2a8cefbacdf4e223",
"moleculeId": "sa_7d6fbd6d794fb07efacebc6c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7d6fbd6d794fb07efacebc6c",
"inchikey": "WFTLZGPAIOZPTP-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c2c(F)c(F)c(F)c(F)c2[nH]c1=O"
},
"smiles": "O=c1[nH]c2c(F)c(F)c(F)c(F)c2[nH]c1=O",
"reactionStepId": "sa_b75424cdcd7de2ba02fb54b7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05622952;;368039\",\"rsmi\":\"CCO[C:2](=[O:1])[C:15](OCC)=[O:16].[NH2:3][c:4]1[c:5]([F:6])[c:7]([F:8])[c:9]([F:10])[c:11]([F:12])[c:13]1[NH2:14]>>[O:1]=[c:2]1[nH:3][c:4]2[c:5]([F:6])[c:7]([F:8])[c:9]([F:10])[c:11]([F:12])[c:13]2[nH:14][c:15]1=[O:16]\"},\"mapped_reaction_smiles\":\"CCO[C:2](=[O:1])[C:15](OCC)=[O:16].[NH2:3][c:4]1[c:5]([F:6])[c:7]([F:8])[c:9]([F:10])[c:11]([F:12])[c:13]1[NH2:14]>>[O:1]=[c:2]1[nH:3][c:4]2[c:5]([F:6])[c:7]([F:8])[c:9]([F:10])[c:11]([F:12])[c:13]2[nH:14][c:15]1=[O:16]\"}",
"reactionStep": {
"id": "sa_b75424cdcd7de2ba02fb54b7",
"reactionHash": "e815f591b1c9ae4f008e87de141a2337ae4e72ec599a11d4ce3b472669f0cb36"
},
"children": [
{
"id": "14970",
"routeId": "sa_4fd206fe2a8cefbacdf4e223",
"moleculeId": "sa_dbb5820d92da491d695b3103",
"parentId": "14969",
"isLeaf": false,
"molecule": {
"id": "sa_dbb5820d92da491d695b3103",
"inchikey": "PEMNTZYICNLRSQ-UHFFFAOYSA-N",
"smiles": "Nc1c(N)c(F)c(F)c(F)c1F"
},
"smiles": "Nc1c(N)c(F)c(F)c(F)c1F",
"reactionStepId": "sa_96ccfe29cf94bf97c333e2b6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05622952;;368038\",\"rsmi\":\"O=[N+:4]([O-])[c:3]1[c:2]([NH2:1])[c:11]([F:12])[c:9]([F:10])[c:7]([F:8])[c:5]1[F:6]>CCO.CCOC(C)=O.O.[Ca+2].Cl.Cl.[Zn].c1ccccc1>[NH2:1][c:2]1[c:3]([NH2:4])[c:5]([F:6])[c:7]([F:8])[c:9]([F:10])[c:11]1[F:12]\"},\"mapped_reaction_smiles\":\"O=[N+:4]([O-])[c:3]1[c:2]([NH2:1])[c:11]([F:12])[c:9]([F:10])[c:7]([F:8])[c:5]1[F:6]>CCO.CCOC(C)=O.O.[Ca+2].Cl.Cl.[Zn].c1ccccc1>[NH2:1][c:2]1[c:3]([NH2:4])[c:5]([F:6])[c:7]([F:8])[c:9]([F:10])[c:11]1[F:12]\"}",
"reactionStep": {
"id": "sa_96ccfe29cf94bf97c333e2b6",
"reactionHash": "308b603fdb43e9c39871a7e69e56723b982d921ac6ab020d601600d44271c304"
},
"children": [
{
"id": "14971",
"routeId": "sa_4fd206fe2a8cefbacdf4e223",
"moleculeId": "sa_aee46de4729a860b16c9dda4",
"parentId": "14970",
"isLeaf": false,
"molecule": {
"id": "sa_aee46de4729a860b16c9dda4",
"inchikey": "ZXGOZLMDKSUORL-UHFFFAOYSA-N",
"smiles": "Nc1c(F)c(F)c(F)c(F)c1[N+](=O)[O-]"
},
"smiles": "Nc1c(F)c(F)c(F)c(F)c1[N+](=O)[O-]",
"reactionStepId": "sa_a9ede602ad15c9a68016144d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05622952;;368037\",\"rsmi\":\"F[c:2]1[c:3]([N+:4](=[O:5])[O-:6])[c:7]([F:8])[c:9]([F:10])[c:11]([F:12])[c:13]1[F:14].[NH3:1]>CCOCC>[NH2:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[c:7]([F:8])[c:9]([F:10])[c:11]([F:12])[c:13]1[F:14]\"},\"mapped_reaction_smiles\":\"F[c:2]1[c:3]([N+:4](=[O:5])[O-:6])[c:7]([F:8])[c:9]([F:10])[c:11]([F:12])[c:13]1[F:14].[NH3:1]>CCOCC>[NH2:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[c:7]([F:8])[c:9]([F:10])[c:11]([F:12])[c:13]1[F:14]\"}",
"reactionStep": {
"id": "sa_a9ede602ad15c9a68016144d",
"reactionHash": "30580b58044b607b75e8a16e2e02f7cd8f880e4e163f97ff22477ddfa8f045b4"
},
"children": [
{
"id": "14972",
"routeId": "sa_4fd206fe2a8cefbacdf4e223",
"moleculeId": "sa_53dfe8bd71e883943d8aae9b",
"parentId": "14971",
"isLeaf": true,
"molecule": {
"id": "sa_53dfe8bd71e883943d8aae9b",
"inchikey": "INUOFQAJCYUOJR-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(F)c(F)c(F)c(F)c1F"
},
"smiles": "O=[N+]([O-])c1c(F)c(F)c(F)c(F)c1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14973",
"routeId": "sa_4fd206fe2a8cefbacdf4e223",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "14971",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "14974",
"routeId": "sa_4fd206fe2a8cefbacdf4e223",
"moleculeId": "sa_ab0a3cf4ca71164a04c8f94b",
"parentId": "14969",
"isLeaf": true,
"molecule": {
"id": "sa_ab0a3cf4ca71164a04c8f94b",
"inchikey": "WYACBZDAHNBPPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)OCC"
},
"smiles": "CCOC(=O)C(=O)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}