Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1c(=O)c2c(C)[nH]nc2c2cc(CCCN3CCCC3)ccc21
InChiKey
RZLWUTHZUSVVSB-UHFFFAOYSA-N
Route Content Hash
f54d4ff304c46f23bc5d40af776c39d52149b6f7a809eac2f45dfee8bb93bf50
Route Signature
170966c401b457ec5c055ae143f6dc85f7465fef233210111b00334508122049
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": "cmisc0b1t04ft7qddfjpo0i49",
"signature": "170966c401b457ec5c055ae143f6dc85f7465fef233210111b00334508122049",
"contentHash": "f54d4ff304c46f23bc5d40af776c39d52149b6f7a809eac2f45dfee8bb93bf50",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b1t04fs7qdded4qeguq",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00092",
"moleculeId": "k8kro9g733s20je1ztjufnl8",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "k8kro9g733s20je1ztjufnl8",
"inchikey": "RZLWUTHZUSVVSB-UHFFFAOYSA-N",
"smiles": "CCn1c(=O)c2c(C)[nH]nc2c2cc(CCCN3CCCC3)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b1u04fu7qdd4b0yc8qe",
"routeId": "cmisc0b1t04ft7qddfjpo0i49",
"moleculeId": "k8kro9g733s20je1ztjufnl8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060035920A1;0458;326678\",\"rsmi\":\"[CH3:1][CH2:2][n:3]1[c:4](=[O:5])[c:6]2[c:7]([CH3:8])[nH:9][n:10][c:11]2[c:12]2[c:13]1[cH:14][cH:15][c:16]([C:17]#[C:18][CH2:19][N:20]1[CH2:21][CH2:22][CH2:23][CH2:24]1)[cH:25]2>CO.[Pd]>[CH3:1][CH2:2][n:3]1[c:4](=[O:5])[c:6]2[c:7]([CH3:8])[nH:9][n:10][c:11]2[c:12]2[c:13]1[cH:14][cH:15][c:16]([CH2:17][CH2:18][CH2:19][N:20]1[CH2:21][CH2:22][CH2:23][CH2:24]1)[cH:25]2\"}",
"molecule": {
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"smiles": "CCn1c(=O)c2c(C)[nH]nc2c2cc(CCCN3CCCC3)ccc21"
},
"children": [
{
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"metadata": "{\"ID\":\"US20060035920A1;0372;326669\",\"rsmi\":\"C1CCC([n:9]2[c:7]([CH3:8])[c:6]3[c:4](=[O:5])[n:3]([CH2:2][CH3:1])[c:13]4[c:12]([c:11]3[n:10]2)[cH:25][c:16]([C:17]#[C:18][CH2:19][N:20]2[CH2:21][CH2:22][CH2:23][CH2:24]2)[cH:15][cH:14]4)OC1>CO.Cl>[CH3:1][CH2:2][n:3]1[c:4](=[O:5])[c:6]2[c:7]([CH3:8])[nH:9][n:10][c:11]2[c:12]2[c:13]1[cH:14][cH:15][c:16]([C:17]#[C:18][CH2:19][N:20]1[CH2:21][CH2:22][CH2:23][CH2:24]1)[cH:25]2\"}",
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},
"children": [
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"reactionHash": null,
"template": null,
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"molecule": {
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},
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"molecule": {
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"smiles": "C#CCN1CCCC1"
},
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{
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"metadata": "{\"ID\":\"US20060035920A1;0370;326667\",\"rsmi\":\"I[CH2:2][CH3:1].[nH:3]1[c:4](=[O:5])[c:6]2[c:7]([CH3:8])[n:9]([CH:10]3[CH2:11][CH2:12][CH2:13][CH2:14][O:15]3)[n:16][c:17]2[c:18]2[c:19]1[cH:20][cH:21][c:22]([I:23])[cH:24]2>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][n:3]1[c:4](=[O:5])[c:6]2[c:7]([CH3:8])[n:9]([CH:10]3[CH2:11][CH2:12][CH2:13][CH2:14][O:15]3)[n:16][c:17]2[c:18]2[c:19]1[cH:20][cH:21][c:22]([I:23])[cH:24]2\"}",
"molecule": {
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"smiles": "CCn1c(=O)c2c(C)n(C3CCCCO3)nc2c2cc(I)ccc21"
},
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{
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"metadata": "{\"ID\":\"US20060035920A1;0369;326666\",\"rsmi\":\"[CH2:17]1[CH2:18][CH2:19][CH:20]=[CH:21][O:22]1.[CH3:1][c:2]1[c:3]2[c:4](=[O:5])[nH:6][c:7]3[c:8]([cH:9][c:10]([I:11])[cH:12][cH:13]3)[c:14]2[n:15][nH:16]1>Cc1ccc(S(=O)(=O)O)cc1>[CH3:1][c:2]1[c:3]2[c:4](=[O:5])[nH:6][c:7]3[c:8]([cH:9][c:10]([I:11])[cH:12][cH:13]3)[c:14]2[n:15][n:16]1[CH:17]1[CH2:18][CH2:19][CH2:20][CH2:21][O:22]1\"}",
"molecule": {
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{
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}
}