Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(C(=O)OCC3CC3)CC2)nc1
InChiKey
JJPSNGMUXOGAEH-IEBWSBKVSA-N
Route Content Hash
56ad12f6dcf967f42375e5297c95652c8eb7b34dbbdf9953f7c2446cb1a608eb
Route Signature
927fdee7fa5a9b15b6dcc97c58122c066f1729a18ca99b4c34118c61ba82f498
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07pf00mq5iddwjcxs44y",
"signature": "927fdee7fa5a9b15b6dcc97c58122c066f1729a18ca99b4c34118c61ba82f498",
"contentHash": "56ad12f6dcf967f42375e5297c95652c8eb7b34dbbdf9953f7c2446cb1a608eb",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07pf00mp5iddjdfowpkg",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08928",
"moleculeId": "pbs0pzqevxcqc3p4zbmbr1qp",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "pbs0pzqevxcqc3p4zbmbr1qp",
"inchikey": "JJPSNGMUXOGAEH-IEBWSBKVSA-N",
"smiles": "CS(=O)(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(C(=O)OCC3CC3)CC2)nc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07pg00mr5iddn4gajms3",
"routeId": "cmisc07pf00mq5iddwjcxs44y",
"moleculeId": "pbs0pzqevxcqc3p4zbmbr1qp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08957062B2;0489;1581027\",\"rsmi\":\"O=C1CCC(=O)N1O[C:19](=[O:20])[O:21][CH2:22][CH:23]1[CH2:24][CH2:25]1.[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][n: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>CCN(CC)CC.ClCCl.Cl.N>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][n: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\"}",
"molecule": {
"id": "pbs0pzqevxcqc3p4zbmbr1qp",
"inchikey": "JJPSNGMUXOGAEH-IEBWSBKVSA-N",
"smiles": "CS(=O)(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(C(=O)OCC3CC3)CC2)nc1"
},
"children": [
{
"id": "cmisc07pg00ms5idd3jq68e7j",
"routeId": "cmisc07pf00mq5iddwjcxs44y",
"moleculeId": "yi4ef0kj23diffhgdhpn0l0h",
"parentId": "cmisc07pg00mr5iddn4gajms3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08957062B2;0487;1581026\",\"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[n:7][cH:6][c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[cH:22][cH:21]3)[CH2:13]2)[CH2:20][CH2:19]1>CCO.[Pd]>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][n: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\"}",
"molecule": {
"id": "yi4ef0kj23diffhgdhpn0l0h",
"inchikey": "MICXMXYBNNREBK-UKRRQHHQSA-N",
"smiles": "CS(=O)(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCNCC2)nc1"
},
"children": [
{
"id": "cmisc07pg00mu5iddhbhs1twn",
"routeId": "cmisc07pf00mq5iddwjcxs44y",
"moleculeId": "qoul4fznxioo8liztn7g9j60",
"parentId": "cmisc07pg00ms5idd3jq68e7j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08957062B2;0398;1580993\",\"rsmi\":\"Br[c:8]1[n:7][cH:6][c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[cH:32][cH:31]1.[OH:9][CH2:10][CH2:11][C@@H:12]1[CH2:13][C@@H:14]1[CH:15]1[CH2:16][CH2:17][N:18]([C:19](=[O:20])[O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[CH2:29][CH2:30]1>CCOC(C)=O.CN(C)C=O.O.[HH].[Na+]>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][n: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][c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)[CH2:29][CH2:30]2)[cH:31][cH:32]1\"}",
"molecule": {
"id": "qoul4fznxioo8liztn7g9j60",
"inchikey": "AUJSJWVCQFOCEV-IFMALSPDSA-N",
"smiles": "CS(=O)(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(C(=O)OCc3ccccc3)CC2)nc1"
},
"children": [
{
"id": "cmisc07ph00mx5iddp78t1nmu",
"routeId": "cmisc07pf00mq5iddwjcxs44y",
"moleculeId": "sdwwzaln5htssr5l1smjk1sr",
"parentId": "cmisc07pg00mu5iddhbhs1twn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sdwwzaln5htssr5l1smjk1sr",
"inchikey": "ZRXQHWYUAIXKRL-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(Br)nc1"
},
"children": []
},
{
"id": "cmisc07ph00my5iddinqtbpoh",
"routeId": "cmisc07pf00mq5iddwjcxs44y",
"moleculeId": "pbo5bncmpypkh55clbys8g7b",
"parentId": "cmisc07pg00mu5iddhbhs1twn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pbo5bncmpypkh55clbys8g7b",
"inchikey": "AIAQYDCGPRTPAU-IAGOWNOFSA-N",
"smiles": "O=C(OCc1ccccc1)N1CCC([C@H]2C[C@H]2CCO)CC1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07pg00mt5iddvyrejx5t",
"routeId": "cmisc07pf00mq5iddwjcxs44y",
"moleculeId": "ucdy11v597k4045c1axbzvwi",
"parentId": "cmisc07pg00mr5iddn4gajms3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08957062B2;0364;1580988\",\"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": "cmisc07pg00mv5iddaa7qznl9",
"routeId": "cmisc07pf00mq5iddwjcxs44y",
"moleculeId": "rked7700kx0bbda7p4plc2pi",
"parentId": "cmisc07pg00mt5iddvyrejx5t",
"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": "cmisc07pg00mw5idd009b6hc6",
"routeId": "cmisc07pf00mq5iddwjcxs44y",
"moleculeId": "omihj0rpslbulpbbroql8p83",
"parentId": "cmisc07pg00mt5iddvyrejx5t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "omihj0rpslbulpbbroql8p83",
"inchikey": "GUDMZGLFZNLYEY-UHFFFAOYSA-N",
"smiles": "OCC1CC1"
},
"children": []
}
]
}
]
}
}