Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H]1CCC[C@H](C)N1C(=O)NNc1ccc(F)cn1
InChiKey
ZQFGWUIXZVQOIZ-AOOOYVTPSA-N
Route Signature
5acc17d7c5fd605a024436ae18cbe4b804a3f4fa8b1ea4b664f887d7fc4ea98a
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a44ce78f624642e80f69d2c2",
"signature": "5acc17d7c5fd605a024436ae18cbe4b804a3f4fa8b1ea4b664f887d7fc4ea98a",
"contentHash": "89d5b6b2e906e4799fad32f9d0ffb5ddbb7fa2a31f2924087ea58364944a5b28",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_bea9ebd4945572d8593ee868",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08770",
"moleculeId": "sa_ade0e79219c3be49e8850a63",
"smiles": "C[C@@H]1CCC[C@H](C)N1C(=O)NNc1ccc(F)cn1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ade0e79219c3be49e8850a63",
"inchikey": "ZQFGWUIXZVQOIZ-AOOOYVTPSA-N",
"smiles": "C[C@@H]1CCC[C@H](C)N1C(=O)NNc1ccc(F)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8676",
"routeId": "sa_a44ce78f624642e80f69d2c2",
"moleculeId": "sa_ade0e79219c3be49e8850a63",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ade0e79219c3be49e8850a63",
"inchikey": "ZQFGWUIXZVQOIZ-AOOOYVTPSA-N",
"smiles": "C[C@@H]1CCC[C@H](C)N1C(=O)NNc1ccc(F)cn1"
},
"smiles": "C[C@@H]1CCC[C@H](C)N1C(=O)NNc1ccc(F)cn1",
"reactionStepId": "sa_6aac2489a886d93c7ba38ddc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140364411A1;0418;1623045\",\"rsmi\":\"Cl[C:9]([N:8]1[C@@H:2]([CH3:1])[CH2:3][CH2:4][CH2:5][C@H:6]1[CH3:7])=[O:10].[NH2:11][NH:12][c:13]1[n:14][cH:15][c:16]([F:17])[cH:18][cH:19]1>CCN(C(C)C)C(C)C.ClCCl.O>[CH3:1][C@H:2]1[CH2:3][CH2:4][CH2:5][C@@H:6]([CH3:7])[N:8]1[C:9](=[O:10])[NH:11][NH:12][c:13]1[n:14][cH:15][c:16]([F:17])[cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"Cl[C:9]([N:8]1[C@@H:2]([CH3:1])[CH2:3][CH2:4][CH2:5][C@H:6]1[CH3:7])=[O:10].[NH2:11][NH:12][c:13]1[n:14][cH:15][c:16]([F:17])[cH:18][cH:19]1>CCN(C(C)C)C(C)C.ClCCl.O>[CH3:1][C@H:2]1[CH2:3][CH2:4][CH2:5][C@@H:6]([CH3:7])[N:8]1[C:9](=[O:10])[NH:11][NH:12][c:13]1[n:14][cH:15][c:16]([F:17])[cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_6aac2489a886d93c7ba38ddc",
"reactionHash": "a1c85d1c90c49b20c3e38da9f4704f88ca8e4fdb7bdf9dcd49586073648cd794"
},
"children": [
{
"id": "8677",
"routeId": "sa_a44ce78f624642e80f69d2c2",
"moleculeId": "sa_a80ad983f9919bcfec2ce793",
"parentId": "8676",
"isLeaf": false,
"molecule": {
"id": "sa_a80ad983f9919bcfec2ce793",
"inchikey": "JOPVMXGJULJMLT-KNVOCYPGSA-N",
"smiles": "C[C@@H]1CCC[C@H](C)N1C(=O)Cl"
},
"smiles": "C[C@@H]1CCC[C@H](C)N1C(=O)Cl",
"reactionStepId": "sa_4777a13581580fce65aaa5cd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140364411A1;0416;1623044\",\"rsmi\":\"ClC(Cl)(Cl)O[C:9](OC(Cl)(Cl)Cl)=[O:10].[CH3:1][C@H:2]1[CH2:3][CH2:4][CH2:5][C@@H:6]([CH3:7])[NH:8]1.[ClH:11]>ClCCl.c1ccncc1>[CH3:1][C@H:2]1[CH2:3][CH2:4][CH2:5][C@@H:6]([CH3:7])[N:8]1[C:9](=[O:10])[Cl:11]\"},\"mapped_reaction_smiles\":\"ClC(Cl)(Cl)O[C:9](OC(Cl)(Cl)Cl)=[O:10].[CH3:1][C@H:2]1[CH2:3][CH2:4][CH2:5][C@@H:6]([CH3:7])[NH:8]1.[ClH:11]>ClCCl.c1ccncc1>[CH3:1][C@H:2]1[CH2:3][CH2:4][CH2:5][C@@H:6]([CH3:7])[N:8]1[C:9](=[O:10])[Cl:11]\"}",
"reactionStep": {
"id": "sa_4777a13581580fce65aaa5cd",
"reactionHash": "4ea42361742076890177843cfbd4652de0ecd7cf9b57a51d72033af338f59d54"
},
"children": [
{
"id": "8678",
"routeId": "sa_a44ce78f624642e80f69d2c2",
"moleculeId": "sa_221addc8289f5d74f009487e",
"parentId": "8677",
"isLeaf": true,
"molecule": {
"id": "sa_221addc8289f5d74f009487e",
"inchikey": "SDGKUVSVPIIUCF-KNVOCYPGSA-N",
"smiles": "C[C@@H]1CCC[C@H](C)N1"
},
"smiles": "C[C@@H]1CCC[C@H](C)N1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8679",
"routeId": "sa_a44ce78f624642e80f69d2c2",
"moleculeId": "sa_229d14c9e484394c3a8786c2",
"parentId": "8677",
"isLeaf": true,
"molecule": {
"id": "sa_229d14c9e484394c3a8786c2",
"inchikey": "UCPYLLCMEDAXFR-UHFFFAOYSA-N",
"smiles": "O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl"
},
"smiles": "O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8680",
"routeId": "sa_a44ce78f624642e80f69d2c2",
"moleculeId": "sa_a83c1a0812f8cec033186c77",
"parentId": "8677",
"isLeaf": true,
"molecule": {
"id": "sa_a83c1a0812f8cec033186c77",
"inchikey": "VEXZGXHMUGYJMC-UHFFFAOYSA-N",
"smiles": "Cl"
},
"smiles": "Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8681",
"routeId": "sa_a44ce78f624642e80f69d2c2",
"moleculeId": "sa_e3601c6e14cbeaf03a11cb6d",
"parentId": "8676",
"isLeaf": true,
"molecule": {
"id": "sa_e3601c6e14cbeaf03a11cb6d",
"inchikey": "XGEZFYOWXLYYNM-UHFFFAOYSA-N",
"smiles": "NNc1ccc(F)cn1"
},
"smiles": "NNc1ccc(F)cn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}