Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCNc1cc(C(F)(F)F)ccc1C=CC(=O)O
InChiKey
WNAFVTRWEYEPJH-UHFFFAOYSA-N
Route Content Hash
3f88e7dbca7e64b32fdc37c051763c23c10f3a71d6445926cab283e28f32de02
Route Signature
b165022b364256151e48d5e30e007e6ad40ed7ac6d13545f49e63b302377b6ec
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00oh03zs19ddl1cop6mf",
"signature": "b165022b364256151e48d5e30e007e6ad40ed7ac6d13545f49e63b302377b6ec",
"contentHash": "3f88e7dbca7e64b32fdc37c051763c23c10f3a71d6445926cab283e28f32de02",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0dc402rpa8ddf5okeki4",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01309",
"moleculeId": "nbhqn6ue60gc9zxp8d6hbvem",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nbhqn6ue60gc9zxp8d6hbvem",
"inchikey": "WNAFVTRWEYEPJH-UHFFFAOYSA-N",
"smiles": "CCNc1cc(C(F)(F)F)ccc1C=CC(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00oi03zt19ddk8k459um",
"routeId": "cmisc00oh03zs19ddl1cop6mf",
"moleculeId": "nbhqn6ue60gc9zxp8d6hbvem",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110015230A1;0241;1003322\",\"rsmi\":\"C[O:10][C:8]([CH:7]=[CH:6][c:5]1[c:4]([NH:3][CH2:2][CH3:1])[cH:18][c:13]([C:14]([F:15])([F:16])[F:17])[cH:12][cH:11]1)=[O:9]>[Li+].O>[CH3:1][CH2:2][NH:3][c:4]1[c:5]([CH:6]=[CH:7][C:8](=[O:9])[OH:10])[cH:11][cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18]1\"}",
"molecule": {
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"inchikey": "WNAFVTRWEYEPJH-UHFFFAOYSA-N",
"smiles": "CCNc1cc(C(F)(F)F)ccc1C=CC(=O)O"
},
"children": [
{
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"metadata": "{\"ID\":\"US20110015230A1;0241;1003321\",\"rsmi\":\"O=[CH:6][c:5]1[c:4]([NH:3][CH2:2][CH3:1])[cH:19][c:14]([C:15]([F:16])([F:17])[F:18])[cH:13][cH:12]1.c1ccc(P(c2ccccc2)(c2ccccc2)=[CH:7][C:8](=[O:9])[O:10][CH3:11])cc1>>[CH3:1][CH2:2][NH:3][c:4]1[c:5]([CH:6]=[CH:7][C:8](=[O:9])[O:10][CH3:11])[cH:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19]1\"}",
"molecule": {
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"inchikey": "ADVKGCGYRBMLSJ-UHFFFAOYSA-N",
"smiles": "CCNc1cc(C(F)(F)F)ccc1C=CC(=O)OC"
},
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"metadata": "{\"ID\":\"US20110015230A1;0239;1003320\",\"rsmi\":\"CON(C)[C:6]([c:5]1[c:4]([NH:3][CH2:2][CH3:1])[cH:15][c:10]([C:11]([F:12])([F:13])[F:14])[cH:9][cH:8]1)=[O:7]>C1CCOC1.CCCCCC.CCOC(C)=O.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][CH2:2][NH:3][c:4]1[c:5]([CH:6]=[O:7])[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15]1\"}",
"molecule": {
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"inchikey": "PIFOMSMUWZBHSL-UHFFFAOYSA-N",
"smiles": "CCNc1cc(C(F)(F)F)ccc1C=O"
},
"children": [
{
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"metadata": "{\"ID\":\"US20110015230A1;0237;1003319\",\"rsmi\":\"O=[CH:2][CH3:1].[NH2:3][c:4]1[c:5]([C:6](=[O:7])[N:8]([CH3:9])[O:10][CH3:11])[cH:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19]1>ClCCl.BOC(C)=O.[Na+]>[CH3:1][CH2:2][NH:3][c:4]1[c:5]([C:6](=[O:7])[N:8]([CH3:9])[O:10][CH3:11])[cH:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19]1\"}",
"molecule": {
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"smiles": "CCNc1cc(C(F)(F)F)ccc1C(=O)N(C)OC"
},
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{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "IKHGUXGNUITLKF-UHFFFAOYSA-N",
"smiles": "CC=O"
},
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},
{
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"metadata": "{\"ID\":\"US20110015230A1;0235;1003318\",\"rsmi\":\"O=[N+:9]([O-])[c:8]1[c:7]([C:5]([N:3]([O:2][CH3:1])[CH3:4])=[O:6])[cH:17][cH:16][c:11]([C:12]([F:13])([F:14])[F:15])[cH:10]1>[Pd]>[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[c:7]1[c:8]([NH2:9])[cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]1\"}",
"molecule": {
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"inchikey": "KUQWZUCDNWJUGB-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)c1ccc(C(F)(F)F)cc1N"
},
"children": [
{
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"metadata": "{\"ID\":\"US20110015230A1;0233;1003317\",\"rsmi\":\"O[C:5](=[O:6])[c:7]1[c:8]([N+:9](=[O:10])[O-:11])[cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18][cH:19]1.[CH3:1][O:2][NH:3][CH3:4]>C1CCOC1.CN1CCOCC1.COc1nc(OC)nc([N+]2(C)CCOCC2)n1.Cl>[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[c:7]1[c:8]([N+:9](=[O:10])[O-:11])[cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18][cH:19]1\"}",
"molecule": {
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"molecule": {
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"smiles": "CNOC"
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{
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"molecule": {
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{
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"molecule": {
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"smiles": "COC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1"
},
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}
]
}
]
}
}