Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(c1cccc(NC(=O)c2cccc(C(C)(C)C#N)c2)c1)c1ncc2nc(NC(=O)c3cccnc3)sc2n1
InChiKey
KBJOREVJTBEBNJ-UHFFFAOYSA-N
Route Signature
3bb2820bdc999629ba58fda39c8065663c9d0334640087725416c70e170078d6
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc049a00yb3oddvpky5lwe",
"signature": "3bb2820bdc999629ba58fda39c8065663c9d0334640087725416c70e170078d6",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisc049a00ya3odd4rt195kf",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00157",
"moleculeId": "sx5g3h9nh8n07e23ep9exej9",
"routeLength": 9,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sx5g3h9nh8n07e23ep9exej9",
"inchikey": "KBJOREVJTBEBNJ-UHFFFAOYSA-N",
"smiles": "CN(c1cccc(NC(=O)c2cccc(C(C)(C)C#N)c2)c1)c1ncc2nc(NC(=O)c3cccnc3)sc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc049a00yb3oddvpky5lwe",
"moleculeId": "sx5g3h9nh8n07e23ep9exej9",
"parentId": null,
"reactionStepId": "ftbqctp7ins3y3nqroa97fgw",
"isLeaf": false,
"molecule": {
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"inchikey": "KBJOREVJTBEBNJ-UHFFFAOYSA-N",
"smiles": "CN(c1cccc(NC(=O)c2cccc(C(C)(C)C#N)c2)c1)c1ncc2nc(NC(=O)c3cccnc3)sc2n1"
},
"reactionStep": {
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"reactionHash": "c793b6ec1233b2ce071310820548d72df6f7f2091798cf75272d504262c7d7a4",
"template": null,
"metadata": "{\"ID\":\"US20100249119A1;2013;949741\",\"rsmi\":\"Cl[C:32](=[O:33])[c:34]1[cH:35][cH:36][cH:37][n:38][cH:39]1.[CH3:1][N:2]([c:3]1[cH:4][c:5]([NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]([C:12]([CH3:13])([CH3:14])[C:15]#[N:16])[cH:17][cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)[c:23]1[n:24][c:25]2[c:26]([cH:27][n:28]1)[n:29][c:30]([NH2:31])[s:40]2>Cl.O=C(O)O.[Na+].c1ccncc1>[CH3:1][N:2]([c:3]1[cH:4][c:5]([NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]([C:12]([CH3:13])([CH3:14])[C:15]#[N:16])[cH:17][cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)[c:23]1[n:24][c:25]2[c:26]([cH:27][n:28]1)[n:29][c:30]([NH:31][C:32](=[O:33])[c:34]1[cH:35][cH:36][cH:37][n:38][cH:39]1)[s:40]2\"}"
},
"children": [
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},
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},
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{
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},
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"metadata": "{\"ID\":\"US20100249119A1;1991;949731\",\"rsmi\":\"O=[CH:18][OH:19].[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[c:6]1[cH:7][cH:8][cH:9][c:10]([C:11](=[O:12])[NH:13][c:14]2[cH:15][c:16]([NH2:17])[cH:20][cH:21][cH:22]2)[cH:23]1>C1CCOC1.CC(=O)OC(C)=O.O=C(O)O.[Na+]>[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[c:6]1[cH:7][cH:8][cH:9][c:10]([C:11](=[O:12])[NH:13][c:14]2[cH:15][c:16]([NH:17][CH:18]=[O:19])[cH:20][cH:21][cH:22]2)[cH:23]1\"}"
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}