Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)OB(c2cc(N)ncc2Cl)OC1(C)C
InChiKey
GCMMCHSTEYEXQA-UHFFFAOYSA-N
Route Signature
448930830a80998beac32b516fdce987eab5c3862ebdf4fd4355ebc238cec400
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_3c00178b403ce6f55de93b09",
"signature": "448930830a80998beac32b516fdce987eab5c3862ebdf4fd4355ebc238cec400",
"contentHash": "8d52111b8442b3211e4cc4d290d5477a4c42e37590fc0aa1fec50c3266f948ed",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_aa430ac3b4d3a1cdc3beca5b",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06580",
"moleculeId": "sa_89cf4f7dcf549195d67931f5",
"smiles": "CC1(C)OB(c2cc(N)ncc2Cl)OC1(C)C",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_89cf4f7dcf549195d67931f5",
"inchikey": "GCMMCHSTEYEXQA-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(N)ncc2Cl)OC1(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8036",
"routeId": "sa_3c00178b403ce6f55de93b09",
"moleculeId": "sa_89cf4f7dcf549195d67931f5",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_89cf4f7dcf549195d67931f5",
"inchikey": "GCMMCHSTEYEXQA-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(N)ncc2Cl)OC1(C)C"
},
"smiles": "CC1(C)OB(c2cc(N)ncc2Cl)OC1(C)C",
"reactionStepId": "sa_317d3c97a3fa399536aa9f7d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140275011A1;1784;1580537\",\"rsmi\":\"Br[c:6]1[cH:7][c:8]([NH2:9])[n:10][cH:11][c:12]1[Cl:13].CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:15]([CH3:16])([CH3:17])[O:14]2)OC1(C)C>CC(=O)O.CN(C)C=O.ClCCl.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][c:8]([NH2:9])[n:10][cH:11][c:12]2[Cl:13])[O:14][C:15]1([CH3:16])[CH3:17]\"},\"mapped_reaction_smiles\":\"Br[c:6]1[cH:7][c:8]([NH2:9])[n:10][cH:11][c:12]1[Cl:13].CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:15]([CH3:16])([CH3:17])[O:14]2)OC1(C)C>CC(=O)O.CN(C)C=O.ClCCl.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][c:8]([NH2:9])[n:10][cH:11][c:12]2[Cl:13])[O:14][C:15]1([CH3:16])[CH3:17]\"}",
"reactionStep": {
"id": "sa_317d3c97a3fa399536aa9f7d",
"reactionHash": "f1ce423528f37b43d48843501b85696196faae8fa0900e136cffbe6a27d67488"
},
"children": [
{
"id": "8037",
"routeId": "sa_3c00178b403ce6f55de93b09",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "8036",
"isLeaf": true,
"molecule": {
"id": "sa_e6c301388ac142801d4af5a2",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8038",
"routeId": "sa_3c00178b403ce6f55de93b09",
"moleculeId": "sa_d213f6cda4aa5b9735b91de2",
"parentId": "8036",
"isLeaf": false,
"molecule": {
"id": "sa_d213f6cda4aa5b9735b91de2",
"inchikey": "VIZMARKIEQIMIG-UHFFFAOYSA-N",
"smiles": "Nc1cc(Br)c(Cl)cn1"
},
"smiles": "Nc1cc(Br)c(Cl)cn1",
"reactionStepId": "sa_86b52516906cd063a7e017d0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140275011A1;1521;1580500\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:6].[NH2:1][c:2]1[n:3][cH:4][cH:5][c:7]([Br:8])[cH:9]1>CN(C)C=O.[Na+].O>[NH2:1][c:2]1[n:3][cH:4][c:5]([Cl:6])[c:7]([Br:8])[cH:9]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Cl:6].[NH2:1][c:2]1[n:3][cH:4][cH:5][c:7]([Br:8])[cH:9]1>CN(C)C=O.[Na+].O>[NH2:1][c:2]1[n:3][cH:4][c:5]([Cl:6])[c:7]([Br:8])[cH:9]1\"}",
"reactionStep": {
"id": "sa_86b52516906cd063a7e017d0",
"reactionHash": "0d6bef9e25e7291cd640fafd65f46a94324a058b6b93995b2dfca919a642a689"
},
"children": [
{
"id": "8039",
"routeId": "sa_3c00178b403ce6f55de93b09",
"moleculeId": "sa_fcce6e3c19b7faed1274d6e1",
"parentId": "8038",
"isLeaf": true,
"molecule": {
"id": "sa_fcce6e3c19b7faed1274d6e1",
"inchikey": "BAQKUNMKVAPWGU-UHFFFAOYSA-N",
"smiles": "Nc1cc(Br)ccn1"
},
"smiles": "Nc1cc(Br)ccn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8040",
"routeId": "sa_3c00178b403ce6f55de93b09",
"moleculeId": "sa_a576f9b9a2caa305053d217d",
"parentId": "8038",
"isLeaf": true,
"molecule": {
"id": "sa_a576f9b9a2caa305053d217d",
"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"smiles": "O=C1CCC(=O)N1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}