Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCNC(=O)[C@H](NC(=O)c1ccc(N=[N+]=[N-])cc1O)[C@H](C)O
InChiKey
SVSQGLDFMQDDEV-WRWORJQWSA-N
Route Content Hash
0b2cd91e6ed7ddb7dde9844b37968ea812891acda18e5d30d8ff110f341f5804
Route Signature
c9c1b8577f6e36a5b9f674db1f6340f026b3b255edf6f16e97eee52b4a118fa9
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07iy001y5iddhwsvmczd",
"signature": "c9c1b8577f6e36a5b9f674db1f6340f026b3b255edf6f16e97eee52b4a118fa9",
"contentHash": "0b2cd91e6ed7ddb7dde9844b37968ea812891acda18e5d30d8ff110f341f5804",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07iy001x5iddanr5c1me",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08924",
"moleculeId": "xijvywdiwkxxlyqq2oost5uv",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "xijvywdiwkxxlyqq2oost5uv",
"inchikey": "SVSQGLDFMQDDEV-WRWORJQWSA-N",
"smiles": "CCNC(=O)[C@H](NC(=O)c1ccc(N=[N+]=[N-])cc1O)[C@H](C)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07iz001z5iddsu6akplq",
"routeId": "cmisc07iy001y5iddhwsvmczd",
"moleculeId": "xijvywdiwkxxlyqq2oost5uv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160002269A1;0234;1815135\",\"rsmi\":\"O[C:8](=[O:9])[c:10]1[c:11]([OH:12])[cH:13][c:14]([N:15]=[N+:16]=[N-:17])[cH:18][cH:19]1.[CH3:1][CH2:2][NH:3][C:4](=[O:5])[C@H:6]([NH2:7])[C@H:20]([CH3:21])[OH:22]>C(=NC1CCCCC1)=NC1CCCCC1.CCN(CC)CC.ClCCl.On1nnc2ccccc21>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[C@H:6]([NH:7][C:8](=[O:9])[c:10]1[c:11]([OH:12])[cH:13][c:14]([N:15]=[N+:16]=[N-:17])[cH:18][cH:19]1)[C@H:20]([CH3:21])[OH:22]\"}",
"molecule": {
"id": "xijvywdiwkxxlyqq2oost5uv",
"inchikey": "SVSQGLDFMQDDEV-WRWORJQWSA-N",
"smiles": "CCNC(=O)[C@H](NC(=O)c1ccc(N=[N+]=[N-])cc1O)[C@H](C)O"
},
"children": [
{
"id": "cmisc07iz00205idd8yfhz0mz",
"routeId": "cmisc07iy001y5iddhwsvmczd",
"moleculeId": "et064tboc1ko3he0snzwfzon",
"parentId": "cmisc07iz001z5iddsu6akplq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160002269A1;0233;1815134\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:7][C@@H:6]([C:4]([NH:3][CH2:2][CH3:1])=[O:5])[C@H:8]([CH3:9])[OH:10]>C1COCCO1.CO.Cl>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[C@H:6]([NH2:7])[C@H:8]([CH3:9])[OH:10]\"}",
"molecule": {
"id": "et064tboc1ko3he0snzwfzon",
"inchikey": "ORLLEBDTFFYNCJ-CRCLSJGQSA-N",
"smiles": "CCNC(=O)[C@H](N)[C@H](C)O"
},
"children": [
{
"id": "cmisc07iz00225idd9dby75nc",
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"moleculeId": "s98olw5es3egky8k1eraa1b8",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s98olw5es3egky8k1eraa1b8",
"inchikey": "UHTIGFWSXJYIFZ-JGVFFNPUSA-N",
"smiles": "CCNC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)O"
},
"children": []
}
]
},
{
"id": "cmisc07iz00215idd1r8k1j51",
"routeId": "cmisc07iy001y5iddhwsvmczd",
"moleculeId": "q06xno68z7ktf08n9qdumji8",
"parentId": "cmisc07iz001z5iddsu6akplq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160002269A1;0224;1815131\",\"rsmi\":\"[N-]=[N+:2]=[N-:1].[NH2:3][c:4]1[cH:5][c:6]([OH:7])[c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13]1>CCOC(C)=O.O.O=NO.O=S(=O)(O)O.[Na+].[Na+]>[N-:1]=[N+:2]=[N:3][c:4]1[cH:5][c:6]([OH:7])[c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "q06xno68z7ktf08n9qdumji8",
"inchikey": "NLPWSMKACWGINL-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=Nc1ccc(C(=O)O)c(O)c1"
},
"children": [
{
"id": "cmisc07iz00235idd0o0qkgn0",
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"parentId": "cmisc07iz00215idd1r8k1j51",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "WUBBRNOQWQTFEX-UHFFFAOYSA-N",
"smiles": "Nc1ccc(C(=O)O)c(O)c1"
},
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},
{
"id": "cmisc07iz00245idd4y3stgog",
"routeId": "cmisc07iy001y5iddhwsvmczd",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisc07iz00215idd1r8k1j51",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"children": []
}
]
}
]
}
}