Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(N)=S)C2
InChiKey
MBYLVINWDBOFGS-UHFFFAOYSA-N
Route Content Hash
17c5b2dfcefa8ef88d467757be76a4763870859b329f168e1100bdd580e99ddb
Route Signature
2dc7d48ca7ee0b2cec5b3ae8c3bf8ab104104b041c1aa5c78e5a995a609616df
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a3t00tb7qdderrbk0p9",
"signature": "2dc7d48ca7ee0b2cec5b3ae8c3bf8ab104104b041c1aa5c78e5a995a609616df",
"contentHash": "17c5b2dfcefa8ef88d467757be76a4763870859b329f168e1100bdd580e99ddb",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a3t00ta7qddaaxfcmue",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03556",
"moleculeId": "c8d622gjhdhw7zoc8f9183nl",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "c8d622gjhdhw7zoc8f9183nl",
"inchikey": "MBYLVINWDBOFGS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(N)=S)C2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a3u00tc7qddgx8m8edl",
"routeId": "cmisc0a3t00tb7qdderrbk0p9",
"moleculeId": "c8d622gjhdhw7zoc8f9183nl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100113465A1;0255;873424\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:18])S2)cc1.O=[C:16]([CH:15]1[CH2:14][C:11]2([CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:13][CH2:12]2)[CH2:19]1)[NH2:17]>Cc1ccccc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]2([CH2:12][CH2:13]1)[CH2:14][CH:15]([C:16]([NH2:17])=[S:18])[CH2:19]2\"}",
"molecule": {
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"inchikey": "MBYLVINWDBOFGS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(N)=S)C2"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100113465A1;0254;873423\",\"rsmi\":\"O[C:16]([CH:15]1[CH2:14][C:11]2([CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:13][CH2:12]2)[CH2:19]1)=[O:18].[NH3:17]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CO.ClCCl.F[PH](F)(F)(F)(F)F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]2([CH2:12][CH2:13]1)[CH2:14][CH:15]([C:16]([NH2:17])=[O:18])[CH2:19]2\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(N)=O)C2"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100113465A1;0245;873417\",\"rsmi\":\"CC[OH:18].N#[C:16][CH:15]1[CH2:14][C:11]2([CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:13][CH2:12]2)[CH2:19]1.[OH2:17]>O.[Li+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]2([CH2:12][CH2:13]1)[CH2:14][CH:15]([C:16](=[O:17])[OH:18])[CH2:19]2\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(=O)O)C2"
},
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"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(C#N)C2"
},
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{
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"molecule": {
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"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
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},
{
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"molecule": {
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"smiles": "O"
},
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}
]
},
{
"id": "cmisc0a3u00tg7qdd87p50wk4",
"routeId": "cmisc0a3t00tb7qdderrbk0p9",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
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"isLeaf": true,
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"molecule": {
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"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
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},
{
"id": "cmisc0a3u00te7qdd5ot04pwq",
"routeId": "cmisc0a3t00tb7qdderrbk0p9",
"moleculeId": "zjekodfsed5v9biubn64b6dh",
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"molecule": {
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"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"children": []
}
]
}
}