Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1c(CC(=O)O)cccc1Oc1ccccc1
InChiKey
QKXCSJVIPOBOCR-UHFFFAOYSA-N
Route Content Hash
0ed3a8df9b116a84ff3de5367c0d5d0d2d39e73fba798ebdcea64a2b1ff36e11
Route Signature
8697ec642e508fb45a3d0e9bc3d3fe9eed81614b266e4ac4d011b125d2eecaa5
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aln02mh7qdd4qz5f20e",
"signature": "8697ec642e508fb45a3d0e9bc3d3fe9eed81614b266e4ac4d011b125d2eecaa5",
"contentHash": "0ed3a8df9b116a84ff3de5367c0d5d0d2d39e73fba798ebdcea64a2b1ff36e11",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0alm02mg7qdd2n2c8y5o",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01393",
"moleculeId": "f3skturje4ldqvr9pnvzf25h",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "f3skturje4ldqvr9pnvzf25h",
"inchikey": "QKXCSJVIPOBOCR-UHFFFAOYSA-N",
"smiles": "COc1c(CC(=O)O)cccc1Oc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aln02mi7qddgoljzx7m",
"routeId": "cmisc0aln02mh7qdd4qz5f20e",
"moleculeId": "f3skturje4ldqvr9pnvzf25h",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04367238;;103229\",\"rsmi\":\"CC[OH:8].N#[C:6][CH2:5][c:4]1[c:3]([O:2][CH3:1])[c:12]([O:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:11][cH:10][cH:9]1.[OH2:7]>[K+].O>[CH3:1][O:2][c:3]1[c:4]([CH2:5][C:6](=[O:7])[OH:8])[cH:9][cH:10][cH:11][c:12]1[O:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "f3skturje4ldqvr9pnvzf25h",
"inchikey": "QKXCSJVIPOBOCR-UHFFFAOYSA-N",
"smiles": "COc1c(CC(=O)O)cccc1Oc1ccccc1"
},
"children": [
{
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"parentId": "cmisc0aln02mi7qddgoljzx7m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
"id": "cmisc0alo02mk7qddszs6wxr1",
"routeId": "cmisc0aln02mh7qdd4qz5f20e",
"moleculeId": "nqqo5aiqwd0tm42srnn91tsw",
"parentId": "cmisc0aln02mi7qddgoljzx7m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04367238;;103228\",\"rsmi\":\"Br[CH2:5][c:4]1[c:3]([O:2][CH3:1])[c:11]([O:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:10][cH:9][cH:8]1.[CH:6]#[N:7]>CS(C)=O.[Na+]>[CH3:1][O:2][c:3]1[c:4]([CH2:5][C:6]#[N:7])[cH:8][cH:9][cH:10][c:11]1[O:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "nqqo5aiqwd0tm42srnn91tsw",
"inchikey": "IFUJEJMWGYOLFK-UHFFFAOYSA-N",
"smiles": "COc1c(CC#N)cccc1Oc1ccccc1"
},
"children": [
{
"id": "cmisc0alo02mm7qddg8oieon1",
"routeId": "cmisc0aln02mh7qdd4qz5f20e",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc0alo02mk7qddszs6wxr1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc0alo02mn7qddix9cucvz",
"routeId": "cmisc0aln02mh7qdd4qz5f20e",
"moleculeId": "tzv8z3cpd32ex921iblsgbwk",
"parentId": "cmisc0alo02mk7qddszs6wxr1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04367238;;103227\",\"rsmi\":\"O=C1CCC(=O)N1[Br:17].[CH3:1][O:2][c:3]1[c:4]([O:5][c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[cH:12][cH:13][cH:14][c:15]1[CH3:16]>CC(C)(C#N)N=NC(C)(C)C#N.c1ccccc1>[CH3:1][O:2][c:3]1[c:4]([O:5][c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[cH:12][cH:13][cH:14][c:15]1[CH2:16][Br:17]\"}",
"molecule": {
"id": "tzv8z3cpd32ex921iblsgbwk",
"inchikey": "QSKISEGPOPYMHL-UHFFFAOYSA-N",
"smiles": "COc1c(CBr)cccc1Oc1ccccc1"
},
"children": [
{
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"moleculeId": "uf13ubkf24wm4hz6ogzs9i7l",
"parentId": "cmisc0alo02mn7qddix9cucvz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04367238;;103226\",\"rsmi\":\"COS(=O)(=O)O[CH3:1].[OH:2][c:3]1[c:4]([O:5][c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[cH:12][cH:13][cH:14][c:15]1[CH3:16]>CCO.[K+].O>[CH3:1][O:2][c:3]1[c:4]([O:5][c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[cH:12][cH:13][cH:14][c:15]1[CH3:16]\"}",
"molecule": {
"id": "uf13ubkf24wm4hz6ogzs9i7l",
"inchikey": "VWUVNZAQODSBIK-UHFFFAOYSA-N",
"smiles": "COc1c(C)cccc1Oc1ccccc1"
},
"children": [
{
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"routeId": "cmisc0aln02mh7qdd4qz5f20e",
"moleculeId": "vj16lm6yre2oo0e482pur74b",
"parentId": "cmisc0alo02mo7qddj5of6miz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "VAYGXNSJCAHWJZ-UHFFFAOYSA-N",
"smiles": "COS(=O)(=O)OC"
},
"children": []
},
{
"id": "cmisc0alo02mr7qddf3t4exqz",
"routeId": "cmisc0aln02mh7qdd4qz5f20e",
"moleculeId": "b3ihvv9f4e9bfd7stuucwi22",
"parentId": "cmisc0alo02mo7qddj5of6miz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04367238;;103225\",\"rsmi\":\"N[c:14]1[c:2]([CH3:1])[cH:3][cH:4][cH:5][c:6]1[O:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1.O=N[OH:15]>CC(=O)O.Cl.F[B-](F)(F)F.O.[H+].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([O:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]1[OH:15]\"}",
"molecule": {
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"inchikey": "ITWSSHAQDQRJDP-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Oc2ccccc2)c1O"
},
"children": [
{
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"molecule": {
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"inchikey": "UIYWSRILONNTRY-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Oc2ccccc2)c1N"
},
"children": []
},
{
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"metadata": null,
"molecule": {
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"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-N",
"smiles": "[O-]N=[OH+]"
},
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}
]
}
]
},
{
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"routeId": "cmisc0aln02mh7qdd4qz5f20e",
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"parentId": "cmisc0alo02mn7qddix9cucvz",
"isLeaf": true,
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"molecule": {
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"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0alo02ml7qdd0xeaskai",
"routeId": "cmisc0aln02mh7qdd4qz5f20e",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
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"molecule": {
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"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
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}
]
}
}