Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Oc1ccc2nc(NC(=O)CO)sc2n1
InChiKey
NVGRVBLPHWFRNZ-UHFFFAOYSA-N
Route Content Hash
0b28128f302a643db8c9606b1529a50decd9a6780b1a92d4615dda50be593db5
Route Signature
d8c71c7e8655d6838784d2e2ac67ed435f2a0558dd3860e2992e369903d10d74
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": "cmisc0awi03tz7qdd2hshtmha",
"signature": "d8c71c7e8655d6838784d2e2ac67ed435f2a0558dd3860e2992e369903d10d74",
"contentHash": "0b28128f302a643db8c9606b1529a50decd9a6780b1a92d4615dda50be593db5",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0awi03ty7qdd9r1hy0nc",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00075",
"moleculeId": "pb29s22326ctw75xoynhpycv",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "NVGRVBLPHWFRNZ-UHFFFAOYSA-N",
"smiles": "CCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Oc1ccc2nc(NC(=O)CO)sc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "pb29s22326ctw75xoynhpycv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100249119A1;1357;949530\",\"rsmi\":\"CC(=O)[O:16][CH2:15][C:13](Cl)=[O:14].[CH3:1][CH2:2][c:3]1[c:4]([O:5][c:6]2[cH:7][cH:8][c:9]3[n:10][c:11]([NH2:12])[s:17][c:18]3[n:19]2)[cH:20][c:21]([NH:22][C:23](=[O:24])[c:25]2[cH:26][c:27]([C:28]([CH3:29])([CH3:30])[C:31]#[N:32])[cH:33][cH:34][cH:35]2)[cH:36][cH:37]1>O=C(O)O.[K+].[K+].c1ccncc1>[CH3:1][CH2:2][c:3]1[c:4]([O:5][c:6]2[cH:7][cH:8][c:9]3[n:10][c:11]([NH:12][C:13](=[O:14])[CH2:15][OH:16])[s:17][c:18]3[n:19]2)[cH:20][c:21]([NH:22][C:23](=[O:24])[c:25]2[cH:26][c:27]([C:28]([CH3:29])([CH3:30])[C:31]#[N:32])[cH:33][cH:34][cH:35]2)[cH:36][cH:37]1\"}",
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},
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"metadata": "{\"ID\":\"US20100249119A1;1348;949526\",\"rsmi\":\"Cl[c:6]1[n:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1.[CH3:1][CH2:2][c:3]1[c:4]([OH:5])[cH:15][c:16]([NH:17][C:18](=[O:19])[c:20]2[cH:21][c:22]([C:23]([CH3:24])([CH3:25])[C:26]#[N:27])[cH:28][cH:29][cH:30]2)[cH:31][cH:32]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][c:3]1[c:4]([O:5][c:6]2[n:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]2)[cH:15][c:16]([NH:17][C:18](=[O:19])[c:20]2[cH:21][c:22]([C:23]([CH3:24])([CH3:25])[C:26]#[N:27])[cH:28][cH:29][cH:30]2)[cH:31][cH:32]1\"}",
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"metadata": "{\"ID\":\"US20100249119A1;1346;949525\",\"rsmi\":\"Cl[C:9](=[O:10])[c:11]1[cH:12][c:13]([C:14]([CH3:15])([CH3:16])[C:17]#[N:18])[cH:19][cH:20][cH:21]1.[CH3:1][CH2:2][c:3]1[c:4]([OH:5])[cH:6][c:7]([NH2:8])[cH:22][cH:23]1>C1CCOC1.Cl.O=C(O)O.[Na+]>[CH3:1][CH2:2][c:3]1[c:4]([OH:5])[cH:6][c:7]([NH:8][C:9](=[O:10])[c:11]2[cH:12][c:13]([C:14]([CH3:15])([CH3:16])[C:17]#[N:18])[cH:19][cH:20][cH:21]2)[cH:22][cH:23]1\"}",
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}