Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C(C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCCC2)ccc1CNS(C)(=O)=O
InChiKey
HRJSGGWXLOJFAA-UHFFFAOYSA-N
Route Content Hash
d9bf4672eafec1d580961a094ae0b9eb8d8fdbd192968c34ba9ccaaab066d3b2
Route Signature
e986965bbdd0181d4cb678ff2003c44877d08fb996489d7071dddeb08e8de3a9
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b1j04ej7qdd4mnv05kk",
"signature": "e986965bbdd0181d4cb678ff2003c44877d08fb996489d7071dddeb08e8de3a9",
"contentHash": "d9bf4672eafec1d580961a094ae0b9eb8d8fdbd192968c34ba9ccaaab066d3b2",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b1j04ei7qddirbsv9e4",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00313",
"moleculeId": "upol05rpj8hyct2ctrhwcl9a",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "HRJSGGWXLOJFAA-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCCC2)ccc1CNS(C)(=O)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "upol05rpj8hyct2ctrhwcl9a",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130079320A1;0582;1348953\",\"rsmi\":\"Cl[S:6]([CH3:7])(=[O:8])=[O:9].[CH3:1][c:2]1[c:3]([CH2:4][NH2:5])[cH:10][cH:11][c:12]([CH:13]([CH3:14])[C:15](=[O:16])[NH:17][CH2:18][c:19]2[cH:20][cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[n:27][c:28]2[N:29]2[CH2:30][CH2:31][CH2:32][CH2:33]2)[cH:34]1>CCOC(C)=O.c1ccncc1>[CH3:1][c:2]1[c:3]([CH2:4][NH:5][S:6]([CH3:7])(=[O:8])=[O:9])[cH:10][cH:11][c:12]([CH:13]([CH3:14])[C:15](=[O:16])[NH:17][CH2:18][c:19]2[cH:20][cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[n:27][c:28]2[N:29]2[CH2:30][CH2:31][CH2:32][CH2:33]2)[cH:34]1\"}",
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},
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},
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"molecule": {
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"metadata": "{\"ID\":\"US20130079320A1;0579;1348950\",\"rsmi\":\"CC[O:13][C:11]([CH:9]([c:8]1[cH:7][cH:6][c:3]([C:4]#[N:5])[c:2]([CH3:1])[cH:14]1)[CH3:10])=[O:12]>C1CCOC1.CC(=O)O.CCOC(C)=O.O.[Na+].O>[CH3:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][cH:7][c:8]([CH:9]([CH3:10])[C:11](=[O:12])[OH:13])[cH:14]1\"}",
"molecule": {
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"molecule": {
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"smiles": "CCOC(=O)C(C)c1ccc(C#N)c(C)c1"
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"molecule": {
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{
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{
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]
}
}