Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(C(=O)OCC3CC3)CC2)cc1F)N1CCC1
InChiKey
APCUXKBYMBYPQH-NFBKMPQASA-N
Route Content Hash
58252e5df2cf3adcc4f9fd7ea3aea49eabe8958cb4eede26bbf7315162f3668f
Route Signature
a95057b8a78ecc3aaf70c9d2658c1ad48313d59eefbc0569afc3538cdbff0393
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07ko006z5iddz8jalphy",
"signature": "a95057b8a78ecc3aaf70c9d2658c1ad48313d59eefbc0569afc3538cdbff0393",
"contentHash": "58252e5df2cf3adcc4f9fd7ea3aea49eabe8958cb4eede26bbf7315162f3668f",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07ko006y5iddovmhmzg9",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06751",
"moleculeId": "z27u559i35jmzfapiu1heys5",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "z27u559i35jmzfapiu1heys5",
"inchikey": "APCUXKBYMBYPQH-NFBKMPQASA-N",
"smiles": "O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(C(=O)OCC3CC3)CC2)cc1F)N1CCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07kp00705idddumx5o6w",
"routeId": "cmisc07ko006z5iddz8jalphy",
"moleculeId": "z27u559i35jmzfapiu1heys5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140057893A1;0524;1493070\",\"rsmi\":\"O=C1CCC(=O)N1O[C:19](=[O:20])[O:21][CH2:22][CH:23]1[CH2:24][CH2:25]1.[O:1]=[C:2]([CH2:3][c:4]1[c:5]([F:6])[cH:7][c:8]([O:9][CH2:10][CH2:11][C@@H:12]2[CH2:13][C@@H:14]2[CH:15]2[CH2:16][CH2:17][NH:18][CH2:26][CH2:27]2)[cH:28][cH:29]1)[N:30]1[CH2:31][CH2:32][CH2:33]1>CCN(CC)CC.ClCCl.Cl.N>[O:1]=[C:2]([CH2:3][c:4]1[c:5]([F:6])[cH:7][c:8]([O:9][CH2:10][CH2:11][C@@H:12]2[CH2:13][C@@H:14]2[CH:15]2[CH2:16][CH2:17][N:18]([C:19](=[O:20])[O:21][CH2:22][CH:23]3[CH2:24][CH2:25]3)[CH2:26][CH2:27]2)[cH:28][cH:29]1)[N:30]1[CH2:31][CH2:32][CH2:33]1\"}",
"molecule": {
"id": "z27u559i35jmzfapiu1heys5",
"inchikey": "APCUXKBYMBYPQH-NFBKMPQASA-N",
"smiles": "O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(C(=O)OCC3CC3)CC2)cc1F)N1CCC1"
},
"children": [
{
"id": "cmisc07kp00715iddzr87h1zq",
"routeId": "cmisc07ko006z5iddz8jalphy",
"moleculeId": "aw73b5vrtrty0skuaxrexjiy",
"parentId": "cmisc07kp00705idddumx5o6w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140057893A1;0522;1493069\",\"rsmi\":\"O=C(OCc1ccccc1)[N:18]1[CH2:17][CH2:16][CH:15]([C@@H:14]2[C@H:12]([CH2:11][CH2:10][O:9][c:8]3[cH:7][c:5]([F:6])[c:4]([CH2:3][C:2](=[O:1])[N:23]4[CH2:24][CH2:25][CH2:26]4)[cH:22][cH:21]3)[CH2:13]2)[CH2:20][CH2:19]1>CO.[Pd]>[O:1]=[C:2]([CH2:3][c:4]1[c:5]([F:6])[cH:7][c:8]([O:9][CH2:10][CH2:11][C@@H:12]2[CH2:13][C@@H:14]2[CH:15]2[CH2:16][CH2:17][NH:18][CH2:19][CH2:20]2)[cH:21][cH:22]1)[N:23]1[CH2:24][CH2:25][CH2:26]1\"}",
"molecule": {
"id": "aw73b5vrtrty0skuaxrexjiy",
"inchikey": "WFEOXAFPNDNDOT-VQIMIIECSA-N",
"smiles": "O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCNCC2)cc1F)N1CCC1"
},
"children": [
{
"id": "cmisc07kq00735iddzl85d906",
"routeId": "cmisc07ko006z5iddz8jalphy",
"moleculeId": "s277u9gua085y66n7qb3g7xi",
"parentId": "cmisc07kp00715iddzr87h1zq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s277u9gua085y66n7qb3g7xi",
"inchikey": "JGRLELOVKRYDCR-ZEQKJWHPSA-N",
"smiles": "O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(C(=O)OCc3ccccc3)CC2)cc1F)N1CCC1"
},
"children": []
}
]
},
{
"id": "cmisc07kp00725iddy7xradd4",
"routeId": "cmisc07ko006z5iddz8jalphy",
"moleculeId": "ucdy11v597k4045c1axbzvwi",
"parentId": "cmisc07kp00705idddumx5o6w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140057893A1;0320;1493012\",\"rsmi\":\"O=C1CCC(=O)N1O[C:2](=[O:1])[O:8][N:9]1[C:10](=[O:11])[CH2:12][CH2:13][C:14]1=[O:15].[OH:3][CH2:4][CH:5]1[CH2:6][CH2:7]1>CC#N.CCN(CC)CC>[O:1]=[C:2]([O:3][CH2:4][CH:5]1[CH2:6][CH2:7]1)[O:8][N:9]1[C:10](=[O:11])[CH2:12][CH2:13][C:14]1=[O:15]\"}",
"molecule": {
"id": "ucdy11v597k4045c1axbzvwi",
"inchikey": "PDUXRBPIHKQQSA-UHFFFAOYSA-N",
"smiles": "O=C(OCC1CC1)ON1C(=O)CCC1=O"
},
"children": [
{
"id": "cmisc07kq00745iddcs4y1586",
"routeId": "cmisc07ko006z5iddz8jalphy",
"moleculeId": "rked7700kx0bbda7p4plc2pi",
"parentId": "cmisc07kp00725iddy7xradd4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rked7700kx0bbda7p4plc2pi",
"inchikey": "PFYXSUNOLOJMDX-UHFFFAOYSA-N",
"smiles": "O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O"
},
"children": []
},
{
"id": "cmisc07kq00755iddi0o18d1y",
"routeId": "cmisc07ko006z5iddz8jalphy",
"moleculeId": "omihj0rpslbulpbbroql8p83",
"parentId": "cmisc07kp00725iddy7xradd4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "omihj0rpslbulpbbroql8p83",
"inchikey": "GUDMZGLFZNLYEY-UHFFFAOYSA-N",
"smiles": "OCC1CC1"
},
"children": []
}
]
}
]
}
}