Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCNC(=O)C(C)c1ccc(C#Cc2ccc(C(C)C)cc2)cc1
InChiKey
WTTGVLBIOINVBN-UHFFFAOYSA-N
Route Content Hash
fa593dea21b72be3dfc6af9dff87935713bbf8c0f2cef2508d529a093c6a602b
Route Signature
fb931f324511249cda8034953ac3bb1996ecc0e01a4d86025717c59e1b4bbd0d
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": "cmisc0ah3025o7qddswm6r4n1",
"signature": "fb931f324511249cda8034953ac3bb1996ecc0e01a4d86025717c59e1b4bbd0d",
"contentHash": "fa593dea21b72be3dfc6af9dff87935713bbf8c0f2cef2508d529a093c6a602b",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ah3025n7qddbpcmbkzg",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02486",
"moleculeId": "jwgw90g3dwhdp2koyqcvxlek",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jwgw90g3dwhdp2koyqcvxlek",
"inchikey": "WTTGVLBIOINVBN-UHFFFAOYSA-N",
"smiles": "CCNC(=O)C(C)c1ccc(C#Cc2ccc(C(C)C)cc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ah4025p7qddg4oflotl",
"routeId": "cmisc0ah3025o7qddswm6r4n1",
"moleculeId": "jwgw90g3dwhdp2koyqcvxlek",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214782A1;0526;1258564\",\"rsmi\":\"I[c:14]1[cH:15][cH:16][c:17]([CH:18]([CH3:19])[CH3:20])[cH:21][cH:22]1.[CH3:1][CH2:2][NH:3][C:4](=[O:5])[CH:6]([CH3:7])[c:8]1[cH:9][cH:10][c:11]([C:12]#[CH:13])[cH:23][cH:24]1>C1CCOC1.CCC(C)N.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[CH:6]([CH3:7])[c:8]1[cH:9][cH:10][c:11]([C:12]#[C:13][c:14]2[cH:15][cH:16][c:17]([CH:18]([CH3:19])[CH3:20])[cH:21][cH:22]2)[cH:23][cH:24]1\"}",
"molecule": {
"id": "jwgw90g3dwhdp2koyqcvxlek",
"inchikey": "WTTGVLBIOINVBN-UHFFFAOYSA-N",
"smiles": "CCNC(=O)C(C)c1ccc(C#Cc2ccc(C(C)C)cc2)cc1"
},
"children": [
{
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"moleculeId": "y20ehy762i1soxwldixgeqqo",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214782A1;0412;1258544\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([CH:7]([CH3:8])[C:9](=[O:10])[NH:11][CH2:12][CH3:13])[cH:14][cH:15]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.O.F>[CH:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([CH:7]([CH3:8])[C:9](=[O:10])[NH:11][CH2:12][CH3:13])[cH:14][cH:15]1\"}",
"molecule": {
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"inchikey": "SINVMIOSXZHHCY-UHFFFAOYSA-N",
"smiles": "C#Cc1ccc(C(C)C(=O)NCC)cc1"
},
"children": [
{
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"parentId": "cmisc0ah5025q7qddjgyev513",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214782A1;0408;1258543\",\"rsmi\":\"I[c:11]1[cH:10][cH:9][c:8]([CH:6]([C:4]([NH:3][CH2:2][CH3:1])=[O:5])[CH3:7])[cH:19][cH:18]1.[CH:12]#[C:13][Si:14]([CH3:15])([CH3:16])[CH3:17]>CC#N.CCOC(C)=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[CH:6]([CH3:7])[c:8]1[cH:9][cH:10][c:11]([C:12]#[C:13][Si:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][cH:19]1\"}",
"molecule": {
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"inchikey": "ZDHDALREBXAMGJ-UHFFFAOYSA-N",
"smiles": "CCNC(=O)C(C)c1ccc(C#C[Si](C)(C)C)cc1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "CWMFRHBXRUITQE-UHFFFAOYSA-N",
"smiles": "C#C[Si](C)(C)C"
},
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},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214782A1;0342;1258532\",\"rsmi\":\"O[C:4](=[O:5])[CH:6]([CH3:7])[c:8]1[cH:9][cH:10][c:11]([I:12])[cH:13][cH:14]1.[CH3:1][CH2:2][NH2:3]>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.Cl.Cl.ClCCl>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[CH:6]([CH3:7])[c:8]1[cH:9][cH:10][c:11]([I:12])[cH:13][cH:14]1\"}",
"molecule": {
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"inchikey": "JSTLTFLSMODSCG-UHFFFAOYSA-N",
"smiles": "CCNC(=O)C(C)c1ccc(I)cc1"
},
"children": [
{
"id": "cmisc0ah6025v7qdd1rv7oc3s",
"routeId": "cmisc0ah3025o7qddswm6r4n1",
"moleculeId": "tmekv6h0fn29vk7ethkwo4y0",
"parentId": "cmisc0ah5025u7qddnkbyjfa6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214782A1;0340;1258531\",\"rsmi\":\"C[O:5][C:3]([CH:2]([CH3:1])[c:6]1[cH:7][cH:8][c:9]([I:10])[cH:11][cH:12]1)=[O:4]>C1CCOC1.CO.O.O.[Li+].O>[CH3:1][CH:2]([C:3](=[O:4])[OH:5])[c:6]1[cH:7][cH:8][c:9]([I:10])[cH:11][cH:12]1\"}",
"molecule": {
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"smiles": "CC(C(=O)O)c1ccc(I)cc1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "COC(=O)C(C)c1ccc(I)cc1"
},
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}
]
},
{
"id": "cmisc0ah6025w7qddpl7p8ajb",
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"template": null,
"metadata": null,
"molecule": {
"id": "xcvdofvkqv7k5e22exglishr",
"inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N",
"smiles": "CCN"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0ah5025r7qdd1avgy5c7",
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"moleculeId": "zhfnpuf5gh9r66dpgvexzfre",
"parentId": "cmisc0ah4025p7qddg4oflotl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "PQJOSEVTIKYWLH-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(I)cc1"
},
"children": []
}
]
}
}