Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1CCOc1ccccc1F
InChiKey
NMKURMBRMGCRNX-HXUWFJFHSA-N
Route Content Hash
44484fa0f4cfeca5db59bac0a746a5f31e3e1da738f3401628b981659fb85ca4
Route Signature
24501844d338dc5d5f2f77e311adfc4f55083a67baeaec4e8e3d9c50ae6e45d9
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0afs020q7qdd1lioo9j3",
"signature": "24501844d338dc5d5f2f77e311adfc4f55083a67baeaec4e8e3d9c50ae6e45d9",
"contentHash": "44484fa0f4cfeca5db59bac0a746a5f31e3e1da738f3401628b981659fb85ca4",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0afs020p7qdd5s0nw2lg",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02767",
"moleculeId": "j977toziqcafw4xbxe2fnjo4",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "j977toziqcafw4xbxe2fnjo4",
"inchikey": "NMKURMBRMGCRNX-HXUWFJFHSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1CCOc1ccccc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aft020r7qddoebdljhr",
"routeId": "cmisc0afs020q7qdd1lioo9j3",
"moleculeId": "j977toziqcafw4xbxe2fnjo4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090227560A1;1745;762724\",\"rsmi\":\"CS(=O)(=O)O[CH2:25][CH2:24][C@H:23]1[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][CH2:10][N:11]([C:12](=[O:13])[O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[CH2:22]1.[OH:26][c:27]1[c:28]([F:29])[cH:30][cH:31][cH:32][cH:33]1>CN(C)C=O.O.O=C(O)O.Cl.I.[K+].[K+].[K+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([C:12](=[O:13])[O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[CH2:22][C@H:23]1[CH2:24][CH2:25][O:26][c:27]1[c:28]([F:29])[cH:30][cH:31][cH:32][cH:33]1\"}",
"molecule": {
"id": "j977toziqcafw4xbxe2fnjo4",
"inchikey": "NMKURMBRMGCRNX-HXUWFJFHSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1CCOc1ccccc1F"
},
"children": [
{
"id": "cmisc0aft020s7qddpfzdg06n",
"routeId": "cmisc0afs020q7qdd1lioo9j3",
"moleculeId": "dmjrogr7lbb7l9y7eydzncqn",
"parentId": "cmisc0aft020r7qddoebdljhr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090227560A1;1737;762722\",\"rsmi\":\"Cl[S:27]([CH3:28])(=[O:29])=[O:30].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([C:12](=[O:13])[O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[CH2:22][C@H:23]1[CH2:24][CH2:25][OH:26]>C1CCOC1.CCN(CC)CC.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([C:12](=[O:13])[O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[CH2:22][C@H:23]1[CH2:24][CH2:25][O:26][S:27]([CH3:28])(=[O:29])=[O:30]\"}",
"molecule": {
"id": "dmjrogr7lbb7l9y7eydzncqn",
"inchikey": "TXGOHWGDELZLFV-QGZVFWFLSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1CCOS(C)(=O)=O"
},
"children": [
{
"id": "cmisc0aft020u7qddoxzrrh8g",
"routeId": "cmisc0afs020q7qdd1lioo9j3",
"moleculeId": "r9yrdh3jghsenaxe04xxmnu0",
"parentId": "cmisc0aft020s7qddpfzdg06n",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090227560A1;1728;762719\",\"rsmi\":\"Cl[C:12](=[O:13])[O:14][CH2:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][NH:11][CH2:22][C@H:23]1[CH2:24][CH2:25][OH:26]>C1COCCO1.O.O=C(O)O.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([C:12](=[O:13])[O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[CH2:22][C@H:23]1[CH2:24][CH2:25][OH:26]\"}",
"molecule": {
"id": "r9yrdh3jghsenaxe04xxmnu0",
"inchikey": "FVBPRKGGCAAFOG-MRXNPFEDSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1CCO"
},
"children": [
{
"id": "cmisc0afu020w7qdd5dr0m3me",
"routeId": "cmisc0afs020q7qdd1lioo9j3",
"moleculeId": "ocvsgrbazuwsjanjkdt45pva",
"parentId": "cmisc0aft020u7qddoxzrrh8g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090227560A1;1724;762718\",\"rsmi\":\"c1ccc(C[N:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[C@H:13]([CH2:14][CH2:15][OH:16])[CH2:12]2)cc1>C.CO.O.O.[Pd+2]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][NH:11][CH2:12][C@H:13]1[CH2:14][CH2:15][OH:16]\"}",
"molecule": {
"id": "ocvsgrbazuwsjanjkdt45pva",
"inchikey": "OOZBHDCFUFVAOH-SECBINFHSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCNC[C@H]1CCO"
},
"children": [
{
"id": "cmisc0afu020y7qddfocp9sdf",
"routeId": "cmisc0afs020q7qdd1lioo9j3",
"moleculeId": "wma419t4oqpvqaff6aqig4ns",
"parentId": "cmisc0afu020w7qdd5dr0m3me",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wma419t4oqpvqaff6aqig4ns",
"inchikey": "YYTFROGXRPOCQX-MRXNPFEDSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C[C@H]1CCO"
},
"children": []
}
]
},
{
"id": "cmisc0afu020x7qddtavu6cbx",
"routeId": "cmisc0afs020q7qdd1lioo9j3",
"moleculeId": "ajpye5etjcbvu8nzkwwrcytx",
"parentId": "cmisc0aft020u7qddoxzrrh8g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ajpye5etjcbvu8nzkwwrcytx",
"inchikey": "HSDAJNMJOMSNEV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCc1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc0afu020v7qdd4x8p53ts",
"routeId": "cmisc0afs020q7qdd1lioo9j3",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0aft020s7qddpfzdg06n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisc0aft020t7qddf40b8z0g",
"routeId": "cmisc0afs020q7qdd1lioo9j3",
"moleculeId": "rpjgbocxq7hlv1vvfhdpa1vv",
"parentId": "cmisc0aft020r7qddoebdljhr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rpjgbocxq7hlv1vvfhdpa1vv",
"inchikey": "HFHFGHLXUCOHLN-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1F"
},
"children": []
}
]
}
}