Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(O)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChiKey
GGNIFXBIJCNXCT-CQSZACIVSA-N
Route Signature
46659eec5a6f7c3f5b309e14209ff58c8d1f388b93809dcfc43e661be63ddccc
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a3400qv7qdd221ka3ql",
"signature": "46659eec5a6f7c3f5b309e14209ff58c8d1f388b93809dcfc43e661be63ddccc",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a3400qu7qdd4iq8w67o",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01887",
"moleculeId": "pyatrlrjfmnlq21w345jlksk",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pyatrlrjfmnlq21w345jlksk",
"inchikey": "GGNIFXBIJCNXCT-CQSZACIVSA-N",
"smiles": "CC(C)(O)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a3500qw7qdd92vwq0t2",
"routeId": "cmisc0a3400qv7qdd221ka3ql",
"moleculeId": "pyatrlrjfmnlq21w345jlksk",
"parentId": null,
"reactionStepId": "s3eqa2mgnhs6j8yirg88faz5",
"isLeaf": false,
"molecule": {
"id": "pyatrlrjfmnlq21w345jlksk",
"inchikey": "GGNIFXBIJCNXCT-CQSZACIVSA-N",
"smiles": "CC(C)(O)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21"
},
"reactionStep": {
"id": "s3eqa2mgnhs6j8yirg88faz5",
"reactionHash": "2ad6b48b303f83dbc01516577e256b9084631d75e3c25508acd11b2a803525b5",
"template": null,
"metadata": "{\"ID\":\"US20090298811A1;0871;797810\",\"rsmi\":\"O=[N+]([O-])c1ccc(O[C:11](Cl)=[O:12])cc1.[CH3:1][C:2]([CH3:3])([OH:4])[CH2:5][CH2:6][n:7]1[c:8](=[O:9])[nH:10][c:22]2[c:23]1[cH:24][cH:25][cH:26][cH:27]2.[NH2:13][C@H:14]([C:15]([NH2:16])=[O:17])[C:18]([CH3:19])([CH3:20])[CH3:21]>CCN(CC)CC.ClCCCl>[CH3:1][C:2]([CH3:3])([OH:4])[CH2:5][CH2:6][n:7]1[c:8](=[O:9])[n:10]([C:11](=[O:12])[NH:13][C@H:14]([C:15]([NH2:16])=[O:17])[C:18]([CH3:19])([CH3:20])[CH3:21])[c:22]2[c:23]1[cH:24][cH:25][cH:26][cH:27]2\"}"
},
"children": [
{
"id": "cmisc0a3500qx7qdd7fg4e0wd",
"routeId": "cmisc0a3400qv7qdd221ka3ql",
"moleculeId": "eeturdsge5xbw3zg9hj1us8n",
"parentId": "cmisc0a3500qw7qdd92vwq0t2",
"reactionStepId": "ppahzqonbhy2am66uyegl9of",
"isLeaf": false,
"molecule": {
"id": "eeturdsge5xbw3zg9hj1us8n",
"inchikey": "QCVCCWSPZIUXEA-SCSAIBSYSA-N",
"smiles": "CC(C)(C)[C@H](N)C(N)=O"
},
"reactionStep": {
"id": "ppahzqonbhy2am66uyegl9of",
"reactionHash": "75f1a907a2356b0c8e5adfd3a5ef8564837dccfe7bac930e7c6e91003d83b59c",
"template": null,
"metadata": "{\"ID\":\"US20090298811A1;0514;797786\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:6][C@@H:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[C:7]([NH2:8])=[O:9]>C1CCOC1.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[C@H:5]([NH2:6])[C:7]([NH2:8])=[O:9]\"}"
},
"children": [
{
"id": "cmisc0a3600r07qdd7dzma6tu",
"routeId": "cmisc0a3400qv7qdd221ka3ql",
"moleculeId": "pxwtnssb3nwg2e4e4pwv4gch",
"parentId": "cmisc0a3500qx7qdd7fg4e0wd",
"reactionStepId": "ln1x5p3sv1j1dxu4gpizkq48",
"isLeaf": false,
"molecule": {
"id": "pxwtnssb3nwg2e4e4pwv4gch",
"inchikey": "XNKSZOUDECZPNR-LLVKDONJSA-N",
"smiles": "CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(N)=O"
},
"reactionStep": {
"id": "ln1x5p3sv1j1dxu4gpizkq48",
"reactionHash": "776acd4f1c896c1783e30e0bb1744ddcc03a315c2241793c8d682d2efb542e95",
"template": null,
"metadata": "{\"ID\":\"US20090298811A1;0512;797785\",\"rsmi\":\"O[C:17]([C@H:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[NH:6][C:7](=[O:8])[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)=[O:19].[NH3:18]>CCN(CC)CC.CN(C)C=O.On1nnc2ccccc21.Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[C@H:5]([NH:6][C:7](=[O:8])[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)[C:17]([NH2:18])=[O:19]\"}"
},
"children": [
{
"id": "cmisc0a3600r17qddukn9s0di",
"routeId": "cmisc0a3400qv7qdd221ka3ql",
"moleculeId": "nwlszni4382vjkgcpos05dgj",
"parentId": "cmisc0a3600r07qdd7dzma6tu",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "nwlszni4382vjkgcpos05dgj",
"inchikey": "NSVNKQLSGGKNKB-LLVKDONJSA-N",
"smiles": "CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a3700r27qdd7ykpk89z",
"routeId": "cmisc0a3400qv7qdd221ka3ql",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc0a3600r07qdd7dzma6tu",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0a3600qy7qddf8q3uvur",
"routeId": "cmisc0a3400qv7qdd221ka3ql",
"moleculeId": "z9sqlk94m698dvylvk28tbbp",
"parentId": "cmisc0a3500qw7qdd92vwq0t2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "z9sqlk94m698dvylvk28tbbp",
"inchikey": "QSCRZCRIRXRTJV-UHFFFAOYSA-N",
"smiles": "CC(C)(O)CCn1c(=O)[nH]c2ccccc21"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a3600qz7qdd0s6j7zpe",
"routeId": "cmisc0a3400qv7qdd221ka3ql",
"moleculeId": "sh2my0ruvn2m5gc9llggwto3",
"parentId": "cmisc0a3500qw7qdd92vwq0t2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "sh2my0ruvn2m5gc9llggwto3",
"inchikey": "NXLNNXIXOYSCMB-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccc([N+](=O)[O-])cc1"
},
"reactionStep": null,
"children": []
}
]
}
}