Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1cn(C(C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChiKey
MHLRUCJOXJQBOK-UHFFFAOYSA-N
Route Content Hash
2ae312d0793c06ab57d2f4f6dbf846f26afd68e667ce60f5ed7a035dd29176b6
Route Signature
08932de3d3dec01bfce6ca395f32024fda9f4063675a39638d4345fd18d9c6d5
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": "cmisc0ar1038l7qdd1poms1ri",
"signature": "08932de3d3dec01bfce6ca395f32024fda9f4063675a39638d4345fd18d9c6d5",
"contentHash": "2ae312d0793c06ab57d2f4f6dbf846f26afd68e667ce60f5ed7a035dd29176b6",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0ar1038k7qddk3kuk4w9",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00623",
"moleculeId": "lrxv8tc3wqnskflnq8h134ni",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lrxv8tc3wqnskflnq8h134ni",
"inchikey": "MHLRUCJOXJQBOK-UHFFFAOYSA-N",
"smiles": "CCOc1cn(C(C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ar2038m7qddoy36pubn",
"routeId": "cmisc0ar1038l7qdd1poms1ri",
"moleculeId": "lrxv8tc3wqnskflnq8h134ni",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160052884A1;2551;1843105\",\"rsmi\":\"CC(C)(C)[O:18][C:16]([c:15]1[cH:14][cH:13][c:12]([NH:11][C:9]([CH:7]([n:6]2[cH:5][c:4]([O:3][CH2:2][CH3:1])[c:24](-[c:25]3[c:26]([C:27]#[N:28])[cH:29][cH:30][c:31]([Cl:32])[cH:33]3)[cH:23][c:21]2=[O:22])[CH3:8])=[O:10])[cH:20][cH:19]1)=[O:17]>O=C(O)C(F)(F)F>[CH3:1][CH2:2][O:3][c:4]1[cH:5][n:6]([CH:7]([CH3:8])[C:9](=[O:10])[NH:11][c:12]2[cH:13][cH:14][c:15]([C:16](=[O:17])[OH:18])[cH:19][cH:20]2)[c:21](=[O:22])[cH:23][c:24]1-[c:25]1[c:26]([C:27]#[N:28])[cH:29][cH:30][c:31]([Cl:32])[cH:33]1\"}",
"molecule": {
"id": "lrxv8tc3wqnskflnq8h134ni",
"inchikey": "MHLRUCJOXJQBOK-UHFFFAOYSA-N",
"smiles": "CCOc1cn(C(C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160052884A1;1594;1842913\",\"rsmi\":\"O[C:9]([CH:7]([n:6]1[cH:5][c:4]([O:3][CH2:2][CH3:1])[c:28](-[c:29]2[c:30]([C:31]#[N:32])[cH:33][cH:34][c:35]([Cl:36])[cH:37]2)[cH:27][c:25]1=[O:26])[CH3:8])=[O:10].[NH2:11][c:12]1[cH:13][cH:14][c:15]([C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[cH:23][cH:24]1>>[CH3:1][CH2:2][O:3][c:4]1[cH:5][n:6]([CH:7]([CH3:8])[C:9](=[O:10])[NH:11][c:12]2[cH:13][cH:14][c:15]([C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[cH:23][cH:24]2)[c:25](=[O:26])[cH:27][c:28]1-[c:29]1[c:30]([C:31]#[N:32])[cH:33][cH:34][c:35]([Cl:36])[cH:37]1\"}",
"molecule": {
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"smiles": "CCOc1cn(C(C)C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)c1ccc(N)cc1"
},
"children": []
},
{
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"isLeaf": false,
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"template": null,
"metadata": "{\"ID\":\"US20160052884A1;1591;1842912\",\"rsmi\":\"Br[CH:7]([CH3:8])[C:9](=[O:10])[OH:11].[CH3:1][CH2:2][O:3][c:4]1[cH:5][nH:6][c:12](=[O:13])[cH:14][c:15]1-[c:16]1[c:17]([C:18]#[N:19])[cH:20][cH:21][c:22]([Cl:23])[cH:24]1>>[CH3:1][CH2:2][O:3][c:4]1[cH:5][n:6]([CH:7]([CH3:8])[C:9](=[O:10])[OH:11])[c:12](=[O:13])[cH:14][c:15]1-[c:16]1[c:17]([C:18]#[N:19])[cH:20][cH:21][c:22]([Cl:23])[cH:24]1\"}",
"molecule": {
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"inchikey": "WKDLCNWIGMJDOI-UHFFFAOYSA-N",
"smiles": "CCOc1cn(C(C)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C#N"
},
"children": [
{
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"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "MONMFXREYOKQTI-UHFFFAOYSA-N",
"smiles": "CC(Br)C(=O)O"
},
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},
{
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"routeId": "cmisc0ar1038l7qdd1poms1ri",
"moleculeId": "icmiywus5ejhmj90eenuwxi0",
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20160052884A1;1588;1842911\",\"rsmi\":\"C[O:8][c:7]1[n:6][cH:5][c:4]([O:3][CH2:2][CH3:1])[c:10](-[c:11]2[c:12]([C:13]#[N:14])[cH:15][cH:16][c:17]([Cl:18])[cH:19]2)[cH:9]1>Br.c1ccncc1>[CH3:1][CH2:2][O:3][c:4]1[cH:5][nH:6][c:7](=[O:8])[cH:9][c:10]1-[c:11]1[c:12]([C:13]#[N:14])[cH:15][cH:16][c:17]([Cl:18])[cH:19]1\"}",
"molecule": {
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"smiles": "CCOc1c[nH]c(=O)cc1-c1cc(Cl)ccc1C#N"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160052884A1;1585;1842910\",\"rsmi\":\"I[c:11]1[c:4]([O:3][CH2:2][CH3:1])[cH:5][n:6][c:7]([O:8][CH3:9])[cH:10]1.OB(O)[c:12]1[c:13]([C:14]#[N:15])[cH:16][cH:17][c:18]([Cl:19])[cH:20]1>>[CH3:1][CH2:2][O:3][c:4]1[cH:5][n:6][c:7]([O:8][CH3:9])[cH:10][c:11]1-[c:12]1[c:13]([C:14]#[N:15])[cH:16][cH:17][c:18]([Cl:19])[cH:20]1\"}",
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},
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"metadata": "{\"ID\":\"US20160052884A1;1582;1842909\",\"rsmi\":\"I[CH2:2][CH3:1].[OH:3][c:4]1[cH:5][n:6][c:7]([O:8][CH3:9])[cH:10][c:11]1[I:12]>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][c:4]1[cH:5][n:6][c:7]([O:8][CH3:9])[cH:10][c:11]1[I:12]\"}",
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{
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]
}
]
}
]
}
}