Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2C)c(C)s1
InChiKey
SWUDPXGCVRTYPR-UHFFFAOYSA-N
Route Content Hash
1ac474fa7f7b74ea127da8d9fddf915e7dc71843fee9a1f5bd1c2ed1adeb003c
Route Signature
1abcf9738feffc771e40c3fece18633788081c8ee2c835c662676b069ebb5bc9
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc043n00cu3odd9rgu8k6m",
"signature": "1abcf9738feffc771e40c3fece18633788081c8ee2c835c662676b069ebb5bc9",
"contentHash": "1ac474fa7f7b74ea127da8d9fddf915e7dc71843fee9a1f5bd1c2ed1adeb003c",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc043n00ct3oddwidy5dac",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00130",
"moleculeId": "m6uenf3qcr0pto7r6lme15yn",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "SWUDPXGCVRTYPR-UHFFFAOYSA-N",
"smiles": "Cc1nc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2C)c(C)s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "m6uenf3qcr0pto7r6lme15yn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090163488A1;0888;727896\",\"rsmi\":\"O[C:5]([c:4]1[n:3][c:2]([CH3:1])[s:33][c:31]1[CH3:32])=[O:6].[NH2:7][c:8]1[c:9]([CH3:10])[cH:11][cH:12][c:13]([O:14][c:15]2[cH:16][n:17]3[n:18][c:19]([NH:20][C:21](=[O:22])[CH:23]4[CH2:24][CH2:25]4)[n:26][c:27]3[cH:28][cH:29]2)[cH:30]1>C1CCOC1.CN(C)C=O.O=C(O)O.O=S(Cl)Cl.[Na+]>[CH3:1][c:2]1[n:3][c:4]([C:5](=[O:6])[NH:7][c:8]2[c:9]([CH3:10])[cH:11][cH:12][c:13]([O:14][c:15]3[cH:16][n:17]4[n:18][c:19]([NH:20][C:21](=[O:22])[CH:23]5[CH2:24][CH2:25]5)[n:26][c:27]4[cH:28][cH:29]3)[cH:30]2)[c:31]([CH3:32])[s:33]1\"}",
"molecule": {
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"smiles": "Cc1nc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2C)c(C)s1"
},
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{
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},
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},
"children": [
{
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"metadata": "{\"ID\":\"US20090163488A1;0573;727792\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]=[C:7]=[S:8].[NH2:9][c:10]1[n:11][cH:12][c:13]([O:14][c:15]2[cH:16][c:17]([NH:18][C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[c:26]([CH3:27])[cH:28][cH:29]2)[cH:30][cH:31]1>CS(C)=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[NH:6][C:7](=[S:8])[NH:9][c:10]1[n:11][cH:12][c:13]([O:14][c:15]2[cH:16][c:17]([NH:18][C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[c:26]([CH3:27])[cH:28][cH:29]2)[cH:30][cH:31]1\"}",
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{
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"metadata": "{\"ID\":\"US20090163488A1;0570;727791\",\"rsmi\":\"O=[N+:19]([O-])[c:18]1[cH:17][cH:16][c:15]([O:14][c:13]2[cH:12][c:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[c:2]([CH3:1])[cH:23][cH:22]2)[cH:21][n:20]1>C.CO.[Pd]>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][c:13]([O:14][c:15]2[cH:16][cH:17][c:18]([NH2:19])[n:20][cH:21]2)[cH:22][cH:23]1\"}",
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