Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ccc(CN2CCOCC2)cn1
InChiKey
XQPFECSWBBZEOO-UHFFFAOYSA-N
Route Content Hash
3f68bfbfc10bc73f86c1ca3bf2f09e4d627deb4df653e7c7a1f1c9863b1afd5c
Route Signature
f8301d3de97b363293c6c3d430ff9a567666882a92d1615ed7413c3304c355af
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": "cmisc00jm03fo19ddar56ykff",
"signature": "f8301d3de97b363293c6c3d430ff9a567666882a92d1615ed7413c3304c355af",
"contentHash": "3f68bfbfc10bc73f86c1ca3bf2f09e4d627deb4df653e7c7a1f1c9863b1afd5c",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0d8v02b3a8ddswae0ycu",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00886",
"moleculeId": "mtm8oghcmqaxkilyz0mqp36k",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mtm8oghcmqaxkilyz0mqp36k",
"inchikey": "XQPFECSWBBZEOO-UHFFFAOYSA-N",
"smiles": "Nc1ccc(CN2CCOCC2)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
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"routeId": "cmisc00jm03fo19ddar56ykff",
"moleculeId": "mtm8oghcmqaxkilyz0mqp36k",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150057272A1;0445;1657689\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][c:2]1[n:3][cH:4][c:5]([CH2:6][N:7]2[CH2:8][CH2:9][O:10][CH2:11][CH2:12]2)[cH:13][cH:14]1>ClCCl.O=C(O)C(F)(F)F>[NH2:1][c:2]1[n:3][cH:4][c:5]([CH2:6][N:7]2[CH2:8][CH2:9][O:10][CH2:11][CH2:12]2)[cH:13][cH:14]1\"}",
"molecule": {
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"inchikey": "XQPFECSWBBZEOO-UHFFFAOYSA-N",
"smiles": "Nc1ccc(CN2CCOCC2)cn1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20150057272A1;0443;1657688\",\"rsmi\":\"CS(=O)(=O)O[CH2:13][c:12]1[cH:11][n:10][c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:21][cH:20]1.[NH:14]1[CH2:15][CH2:16][O:17][CH2:18][CH2:19]1>CN(C)C=O.O.O=C(O)O.I.[K+].[K+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[n:10][cH:11][c:12]([CH2:13][N:14]2[CH2:15][CH2:16][O:17][CH2:18][CH2:19]2)[cH:20][cH:21]1\"}",
"molecule": {
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"inchikey": "YSNZBPHCKAZEJV-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ccc(CN2CCOCC2)cn1"
},
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{
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},
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},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150057272A1;0433;1657684\",\"rsmi\":\"Cl[S:15]([CH3:16])(=[O:17])=[O:18].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[cH:10][cH:11][c:12]([CH2:13][OH:14])[cH:19][n:20]1>C1CCOC1.CCN(C(C)C)C(C)C>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[cH:10][cH:11][c:12]([CH2:13][O:14][S:15]([CH3:16])(=[O:17])=[O:18])[cH:19][n:20]1\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(=O)Nc1ccc(COS(C)(=O)=O)cn1"
},
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{
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"metadata": "{\"ID\":\"US20150057272A1;0431;1657683\",\"rsmi\":\"CCO[C:13]([c:12]1[cH:11][n:10][c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:16][cH:15]1)=[O:14]>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[n:10][cH:11][c:12]([CH2:13][OH:14])[cH:15][cH:16]1\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(O)=Nc1ccc(CO)cn1"
},
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"metadata": "{\"ID\":\"US20150057272A1;0429;1657682\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([NH2:10])[cH:18][cH:19]1>CC(C)(C)O.CC(C)=O.CN(C)c1ccncc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([NH:10][C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][cH:19]1\"}",
"molecule": {
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"inchikey": "MCQWEDNIHBKKJY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(NC(=O)OC(C)(C)C)nc1"
},
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{
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"metadata": "{\"ID\":\"US20150057272A1;0427;1657681\",\"rsmi\":\"O[C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([NH2:10])[cH:11][cH:12]1.[CH3:1][CH2:2][OH:3]>O=S(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([NH2:10])[cH:11][cH:12]1\"}",
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{
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{
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}
]
}
}