Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNc1nc(Nc2cc(C)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F
InChiKey
CGELVESSCKWNHU-UHFFFAOYSA-N
Route Content Hash
a423d2c30cdc9de997a4ad5279fcc01a7f0279ea57cbc68bed85914f090d84eb
Route Signature
5ede16434ca40582f991deb829cac13385901399162c84fcfecfb146ac1cb421
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": "cmisc0ani02ue7qdd3ibsbyjq",
"signature": "5ede16434ca40582f991deb829cac13385901399162c84fcfecfb146ac1cb421",
"contentHash": "a423d2c30cdc9de997a4ad5279fcc01a7f0279ea57cbc68bed85914f090d84eb",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ani02ud7qddib6zkyb9",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06508",
"moleculeId": "pqqcc86u2pkin5hrwsazobkp",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "CGELVESSCKWNHU-UHFFFAOYSA-N",
"smiles": "CNc1nc(Nc2cc(C)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "pqqcc86u2pkin5hrwsazobkp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130157999A1;0734;1382820\",\"rsmi\":\"Cl[c:5]1[n:4][c:3]([NH:2][CH3:1])[c:25]([C:26]([F:27])([F:28])[F:29])[cH:24][n:23]1.[NH2:6][c:7]1[cH:8][c:9]([CH3:10])[c:11]([C:12](=[O:13])[N:14]2[CH2:15][CH2:16][O:17][CH2:18][CH2:19]2)[cH:20][c:21]1[Cl:22]>C1COCCO1.Cc1ccc(S(=O)(=O)O)cc1.ClCCl.O=C(O)O.[Na+]>[CH3:1][NH:2][c:3]1[n:4][c:5]([NH:6][c:7]2[cH:8][c:9]([CH3:10])[c:11]([C:12](=[O:13])[N:14]3[CH2:15][CH2:16][O:17][CH2:18][CH2:19]3)[cH:20][c:21]2[Cl:22])[n:23][cH:24][c:25]1[C:26]([F:27])([F:28])[F:29]\"}",
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"smiles": "CNc1nc(Nc2cc(C)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F"
},
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{
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"molecule": {
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{
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"molecule": {
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{
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}
]
}
}