Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccncc1N1CCc2[nH]c3ccc(F)cc3c2C1=O
InChiKey
ORCBHPRQSKOSRD-UHFFFAOYSA-N
Route Content Hash
85246ebbb36ac7e9bf8df3ad34f0e271ea1b009f147ae55ead71ad1056412989
Route Signature
db5a2e6a63cea6e71bd97431929ad3324cddedaa22a559f706bbb45adaecdefa
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00cc02m219ddgcwstds4",
"signature": "db5a2e6a63cea6e71bd97431929ad3324cddedaa22a559f706bbb45adaecdefa",
"contentHash": "85246ebbb36ac7e9bf8df3ad34f0e271ea1b009f147ae55ead71ad1056412989",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d3s01n8a8ddc4xwihoz",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01507",
"moleculeId": "p9yv15niq8e6ky49i7dcc8pl",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "p9yv15niq8e6ky49i7dcc8pl",
"inchikey": "ORCBHPRQSKOSRD-UHFFFAOYSA-N",
"smiles": "Cc1ccncc1N1CCc2[nH]c3ccc(F)cc3c2C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00cc02m319dd2pycbhsq",
"routeId": "cmisc00cc02m219ddgcwstds4",
"moleculeId": "p9yv15niq8e6ky49i7dcc8pl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08946260B2;0935;1574135\",\"rsmi\":\"O=S(=O)(c1ccccc1)[n:18]1[c:7]2[c:8]([c:11]3[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17]3)[C:9](=[O:10])[N:4]([c:3]1[c:2]([CH3:1])[cH:22][cH:21][n:20][cH:19]1)[CH2:5][CH2:6]2>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.CO.ClCCl.F>[CH3:1][c:2]1[c:3]([N:4]2[CH2:5][CH2:6][c:7]3[c:8]([c:11]4[c:12]([cH:13][cH:14][c:15]([F:16])[cH:17]4)[nH:18]3)[C:9]2=[O:10])[cH:19][n:20][cH:21][cH:22]1\"}",
"molecule": {
"id": "p9yv15niq8e6ky49i7dcc8pl",
"inchikey": "ORCBHPRQSKOSRD-UHFFFAOYSA-N",
"smiles": "Cc1ccncc1N1CCc2[nH]c3ccc(F)cc3c2C1=O"
},
"children": [
{
"id": "cmisc00cd02m419dd3nlq0bp3",
"routeId": "cmisc00cc02m219ddgcwstds4",
"moleculeId": "qhcr51hmygp6rxc7km644f6u",
"parentId": "cmisc00cc02m319dd2pycbhsq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08946260B2;0934;1574134\",\"rsmi\":\"I[c:3]1[c:2]([CH3:1])[cH:31][cH:30][n:29][cH:28]1.[NH:4]1[CH2:5][CH2:6][c:7]2[c:8]([c:11]3[c:12]([cH:13][cH:14][c:15]([F:16])[cH:17]3)[n:18]2[S:19](=[O:20])(=[O:21])[c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[C:9]1=[O:10]>C1COCCO1.I[Cu]I.O=P(O)(O)O.[K+].[K+].[K+]>[CH3:1][c:2]1[c:3]([N:4]2[CH2:5][CH2:6][c:7]3[c:8]([c:11]4[c:12]([cH:13][cH:14][c:15]([F:16])[cH:17]4)[n:18]3[S:19](=[O:20])(=[O:21])[c:22]3[cH:23][cH:24][cH:25][cH:26][cH:27]3)[C:9]2=[O:10])[cH:28][n:29][cH:30][cH:31]1\"}",
"molecule": {
"id": "qhcr51hmygp6rxc7km644f6u",
"inchikey": "QFQZCIYXIJZAEG-UHFFFAOYSA-N",
"smiles": "Cc1ccncc1N1CCc2c(c3cc(F)ccc3n2S(=O)(=O)c2ccccc2)C1=O"
},
"children": [
{
"id": "cmisc00cd02m519ddfg8c8zvd",
"routeId": "cmisc00cc02m219ddgcwstds4",
"moleculeId": "px4u25rrvxa4fzujaxs4nv2e",
"parentId": "cmisc00cd02m419dd3nlq0bp3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "px4u25rrvxa4fzujaxs4nv2e",
"inchikey": "SMXBHXFTAWZFAU-UHFFFAOYSA-N",
"smiles": "Cc1ccncc1I"
},
"children": []
},
{
"id": "cmisc00cd02m619dd4swyd84k",
"routeId": "cmisc00cc02m219ddgcwstds4",
"moleculeId": "ruet04h1bd1k2qg3ghvpmj2p",
"parentId": "cmisc00cd02m419dd3nlq0bp3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08946260B2;0931;1574133\",\"rsmi\":\"Cl[S:16](=[O:17])(=[O:18])[c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1.[O:1]=[C:2]1[NH:3][CH2:4][CH2:5][c:6]2[c:7]1[c:8]1[c:9]([cH:10][cH:11][c:12]([F:13])[cH:14]1)[nH:15]2>CN(C)C=O.CO.ClCCl.[HH].[Na+]>[O:1]=[C:2]1[NH:3][CH2:4][CH2:5][c:6]2[c:7]1[c:8]1[c:9]([cH:10][cH:11][c:12]([F:13])[cH:14]1)[n:15]2[S:16](=[O:17])(=[O:18])[c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1\"}",
"molecule": {
"id": "ruet04h1bd1k2qg3ghvpmj2p",
"inchikey": "QQOXPCKEFMWMMQ-UHFFFAOYSA-N",
"smiles": "O=C1NCCc2c1c1cc(F)ccc1n2S(=O)(=O)c1ccccc1"
},
"children": [
{
"id": "cmisc00cd02m719ddqpeth8zz",
"routeId": "cmisc00cc02m219ddgcwstds4",
"moleculeId": "c2neurre0blku075pnt6vl54",
"parentId": "cmisc00cd02m619dd4swyd84k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08946260B2;0922;1574131\",\"rsmi\":\"[O:1]=[C:2]1[NH:3][CH2:4][CH2:5][C:6]([NH:15][c:9]2[cH:8][cH:14][c:12]([F:13])[cH:11][cH:10]2)=[CH:7]1>CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CN(C)C=O.CO.ClCCl.[Cu+2].[Pd+2]>[O:1]=[C:2]1[NH:3][CH2:4][CH2:5][c:6]2[c:7]1[c:8]1[c:9]([cH:10][cH:11][c:12]([F:13])[cH:14]1)[nH:15]2\"}",
"molecule": {
"id": "c2neurre0blku075pnt6vl54",
"inchikey": "MRAOJMZEBWCXOA-UHFFFAOYSA-N",
"smiles": "O=C1NCCc2[nH]c3ccc(F)cc3c21"
},
"children": [
{
"id": "cmisc00cd02m919ddtvjnlhk5",
"routeId": "cmisc00cc02m219ddgcwstds4",
"moleculeId": "qrtnpsvogpl60i8mdird0abn",
"parentId": "cmisc00cd02m719ddqpeth8zz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08946260B2;0920;1574130\",\"rsmi\":\"O=[C:4]1[CH2:3][C:2](=[O:1])[NH:15][CH2:14][CH2:13]1.[NH2:5][c:6]1[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]1>CCOCC.CO.ClCCl>[O:1]=[C:2]1[CH:3]=[C:4]([NH:5][c:6]2[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]2)[CH2:13][CH2:14][NH:15]1\"}",
"molecule": {
"id": "qrtnpsvogpl60i8mdird0abn",
"inchikey": "ZZHCWEFJHUMCOE-UHFFFAOYSA-N",
"smiles": "O=C1C=C(Nc2ccc(F)cc2)CCN1"
},
"children": [
{
"id": "cmisc00cd02ma19ddium7ac3i",
"routeId": "cmisc00cc02m219ddgcwstds4",
"moleculeId": "dp9q6r701wmuy3d8wt9vm0fj",
"parentId": "cmisc00cd02m919ddtvjnlhk5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dp9q6r701wmuy3d8wt9vm0fj",
"inchikey": "KRZCOLNOCZKSDF-UHFFFAOYSA-N",
"smiles": "Nc1ccc(F)cc1"
},
"children": []
},
{
"id": "cmisc00cd02mb19ddgbaun79b",
"routeId": "cmisc00cc02m219ddgcwstds4",
"moleculeId": "xaay11knp2lt1wdjdg35rj2s",
"parentId": "cmisc00cd02m919ddtvjnlhk5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xaay11knp2lt1wdjdg35rj2s",
"inchikey": "RDNZDMDLRIQQAX-UHFFFAOYSA-N",
"smiles": "O=C1CCN=C(O)C1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00cd02m819ddiyr2a8e7",
"routeId": "cmisc00cc02m219ddgcwstds4",
"moleculeId": "hwi42jl6mj55r02m3fwao26w",
"parentId": "cmisc00cd02m619dd4swyd84k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hwi42jl6mj55r02m3fwao26w",
"inchikey": "CSKNSYBAZOQPLR-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}