Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1c(CN2CC(N(C)C(C)(C)C(N)=O)C2)nc2c(N3CCOCC3)nc(Cl)nc21
InChiKey
ZIOBYTWIEAOZQA-UHFFFAOYSA-N
Route Content Hash
3eda85a981a456674bc206b3bfffcdcc58f81758e4213cb48f479599ef6cec69
Route Signature
50edf2f7f19c334fce269397f1d915c7580d5ef666ac8906ea6035e3677e3673
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07ru00vg5iddhytf6lyf",
"signature": "50edf2f7f19c334fce269397f1d915c7580d5ef666ac8906ea6035e3677e3673",
"contentHash": "3eda85a981a456674bc206b3bfffcdcc58f81758e4213cb48f479599ef6cec69",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07ru00vf5iddnegam101",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02990",
"moleculeId": "m5duao9abzxvunddcbvmxho7",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "m5duao9abzxvunddcbvmxho7",
"inchikey": "ZIOBYTWIEAOZQA-UHFFFAOYSA-N",
"smiles": "CCn1c(CN2CC(N(C)C(C)(C)C(N)=O)C2)nc2c(N3CCOCC3)nc(Cl)nc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07rv00vh5idd0n44tfei",
"routeId": "cmisc07ru00vg5iddhytf6lyf",
"moleculeId": "m5duao9abzxvunddcbvmxho7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110230464A1;0449;1105750\",\"rsmi\":\"O=[CH:5][c:4]1[n:3]([CH2:2][CH3:1])[c:31]2[c:19]([n:18]1)[c:20]([N:21]1[CH2:22][CH2:23][O:24][CH2:25][CH2:26]1)[n:27][c:28]([Cl:29])[n:30]2.[NH:6]1[CH2:7][CH:8]([N:9]([CH3:10])[C:11]([CH3:12])([CH3:13])[C:14]([NH2:15])=[O:16])[CH2:17]1>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCCl.[Na+]>[CH3:1][CH2:2][n:3]1[c:4]([CH2:5][N:6]2[CH2:7][CH:8]([N:9]([CH3:10])[C:11]([CH3:12])([CH3:13])[C:14]([NH2:15])=[O:16])[CH2:17]2)[n:18][c:19]2[c:20]([N:21]3[CH2:22][CH2:23][O:24][CH2:25][CH2:26]3)[n:27][c:28]([Cl:29])[n:30][c:31]12\"}",
"molecule": {
"id": "m5duao9abzxvunddcbvmxho7",
"inchikey": "ZIOBYTWIEAOZQA-UHFFFAOYSA-N",
"smiles": "CCn1c(CN2CC(N(C)C(C)(C)C(N)=O)C2)nc2c(N3CCOCC3)nc(Cl)nc21"
},
"children": [
{
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"parentId": "cmisc07rv00vh5idd0n44tfei",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110230464A1;0211;1105672\",\"rsmi\":\"CN(C)[CH:5]=[O:6].[CH3:1][CH2:2][n:3]1[cH:4][n:7][c:8]2[c:9]([N:10]3[CH2:11][CH2:12][O:13][CH2:14][CH2:15]3)[n:16][c:17]([Cl:18])[n:19][c:20]12>C1CCOC1.CN(C)CCN(C)C.[Li]CCCC>[CH3:1][CH2:2][n:3]1[c:4]([CH:5]=[O:6])[n:7][c:8]2[c:9]([N:10]3[CH2:11][CH2:12][O:13][CH2:14][CH2:15]3)[n:16][c:17]([Cl:18])[n:19][c:20]12\"}",
"molecule": {
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"inchikey": "LCCZMOADQWIWNG-UHFFFAOYSA-N",
"smiles": "CCn1c(C=O)nc2c(N3CCOCC3)nc(Cl)nc21"
},
"children": [
{
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"parentId": "cmisc07rv00vi5iddwga7zle9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110230464A1;0208;1105671\",\"rsmi\":\"Cl[c:7]1[c:6]2[n:5][cH:4][n:3]([CH2:2][CH3:1])[c:18]2[n:17][c:15]([Cl:16])[n:14]1.[NH:8]1[CH2:9][CH2:10][O:11][CH2:12][CH2:13]1>ClC(Cl)Cl>[CH3:1][CH2:2][n:3]1[cH:4][n:5][c:6]2[c:7]([N:8]3[CH2:9][CH2:10][O:11][CH2:12][CH2:13]3)[n:14][c:15]([Cl:16])[n:17][c:18]12\"}",
"molecule": {
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"inchikey": "DRUIMZVRNNXJOU-UHFFFAOYSA-N",
"smiles": "CCn1cnc2c(N3CCOCC3)nc(Cl)nc21"
},
"children": [
{
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"molecule": {
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"smiles": "C1COCCN1"
},
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{
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"metadata": null,
"molecule": {
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"inchikey": "PRESUDAFHFFHLT-UHFFFAOYSA-N",
"smiles": "CCn1cnc2c(Cl)nc(Cl)nc21"
},
"children": []
}
]
},
{
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"molecule": {
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"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
}
]
},
{
"id": "cmisc07rv00vj5iddrjf2imf8",
"routeId": "cmisc07ru00vg5iddhytf6lyf",
"moleculeId": "j6k0zbh6899h2g1e05r33p8x",
"parentId": "cmisc07rv00vh5idd0n44tfei",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110230464A1;0426;1105744\",\"rsmi\":\"CC(C)(C)OC(=O)[N:5]1[CH2:4][CH:3]([N:2]([CH3:1])[C:7]([CH3:8])([CH3:9])[C:10]([NH2:11])=[O:12])[CH2:6]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][N:2]([CH:3]1[CH2:4][NH:5][CH2:6]1)[C:7]([CH3:8])([CH3:9])[C:10]([NH2:11])=[O:12]\"}",
"molecule": {
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"smiles": "CN(C1CNC1)C(C)(C)C(N)=O"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20110230464A1;0426;1105743\",\"rsmi\":\"O=[CH2:1].[NH:2]([CH:3]1[CH2:4][N:5]([C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[CH2:13]1)[C:14]([CH3:15])([CH3:16])[C:17]([NH2:18])=[O:19]>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCCl.[Na+]>[CH3:1][N:2]([CH:3]1[CH2:4][N:5]([C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[CH2:13]1)[C:14]([CH3:15])([CH3:16])[C:17]([NH2:18])=[O:19]\"}",
"molecule": {
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"inchikey": "WLNVFXZYHBVHCK-UHFFFAOYSA-N",
"smiles": "CN(C1CN(C(=O)OC(C)(C)C)C1)C(C)(C)C(N)=O"
},
"children": [
{
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"molecule": {
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"smiles": "C=O"
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{
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CC(NC(C)(C)C(N)=O)C1"
},
"children": []
}
]
}
]
}
]
}
}