Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)CC1CCCN1c1cc2[nH]c(Nc3cc(CNC(=O)C(C)(C)C)ccc3Cl)nc2cc1Cl
InChiKey
SYKYLWLREXOYMH-UHFFFAOYSA-N
Route Content Hash
f8bf64175e1ba5da8e0313f2ad6e39114dabcd7fc10d57d2d2d171a8fe50a5e5
Route Signature
68f2fcb629133ce7ba100f07c388447127d0e799cff88ab2bdbf66953e53ccda
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": "cmisc0ajh02e67qddr44yspcw",
"signature": "68f2fcb629133ce7ba100f07c388447127d0e799cff88ab2bdbf66953e53ccda",
"contentHash": "f8bf64175e1ba5da8e0313f2ad6e39114dabcd7fc10d57d2d2d171a8fe50a5e5",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ajh02e57qddejk1b98w",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02230",
"moleculeId": "sbgeivz8aqfydzegjjm5ffzc",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sbgeivz8aqfydzegjjm5ffzc",
"inchikey": "SYKYLWLREXOYMH-UHFFFAOYSA-N",
"smiles": "CN(C)CC1CCCN1c1cc2[nH]c(Nc3cc(CNC(=O)C(C)(C)C)ccc3Cl)nc2cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0ajh02e67qddr44yspcw",
"moleculeId": "sbgeivz8aqfydzegjjm5ffzc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08466186B2;0468;1332855\",\"rsmi\":\"Cl[C:28](=[O:29])[C:30]([CH3:31])([CH3:32])[CH3:33].[CH3:1][N:2]([CH3:3])[CH2:4][CH:5]1[CH2:6][CH2:7][CH2:8][N:9]1[c:10]1[cH:11][c:12]2[c:13]([cH:14][c:15]1[Cl:16])[n:17][c:18]([NH:19][c:20]1[c:21]([Cl:22])[cH:23][cH:24][c:25]([CH2:26][NH2:27])[cH:34]1)[nH:35]2>C1CCOC1>[CH3:1][N:2]([CH3:3])[CH2:4][CH:5]1[CH2:6][CH2:7][CH2:8][N:9]1[c:10]1[cH:11][c:12]2[c:13]([cH:14][c:15]1[Cl:16])[n:17][c:18]([NH:19][c:20]1[c:21]([Cl:22])[cH:23][cH:24][c:25]([CH2:26][NH:27][C:28](=[O:29])[C:30]([CH3:31])([CH3:32])[CH3:33])[cH:34]1)[nH:35]2\"}",
"molecule": {
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"inchikey": "SYKYLWLREXOYMH-UHFFFAOYSA-N",
"smiles": "CN(C)CC1CCCN1c1cc2[nH]c(Nc3cc(CNC(=O)C(C)(C)C)ccc3Cl)nc2cc1Cl"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US08466186B2;0466;1332854\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:27][CH2:26][c:25]1[cH:24][cH:23][c:21]([Cl:22])[c:20]([NH:19][c:18]2[n:17][c:13]3[c:12]([cH:11][c:10]([N:9]4[CH:5]([CH2:4][N:2]([CH3:1])[CH3:3])[CH2:6][CH2:7][CH2:8]4)[c:15]([Cl:16])[cH:14]3)[nH:29]2)[cH:28]1>C1CCOC1.Cl>[CH3:1][N:2]([CH3:3])[CH2:4][CH:5]1[CH2:6][CH2:7][CH2:8][N:9]1[c:10]1[cH:11][c:12]2[c:13]([cH:14][c:15]1[Cl:16])[n:17][c:18]([NH:19][c:20]1[c:21]([Cl:22])[cH:23][cH:24][c:25]([CH2:26][NH2:27])[cH:28]1)[nH:29]2\"}",
"molecule": {
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"smiles": "CN(C)CC1CCCN1c1cc2[nH]c(Nc3cc(CN)ccc3Cl)nc2cc1Cl"
},
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{
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"metadata": "{\"ID\":\"US08466186B2;0464;1332853\",\"rsmi\":\"S=[C:18]=[N:19][c:20]1[c:21]([Cl:22])[cH:23][cH:24][c:25]([CH2:26][NH:27][C:28](=[O:29])[O:30][C:31]([CH3:32])([CH3:33])[CH3:34])[cH:35]1.[CH3:1][N:2]([CH3:3])[CH2:4][CH:5]1[CH2:6][CH2:7][CH2:8][N:9]1[c:10]1[cH:11][c:12]([NH2:36])[c:13]([NH2:17])[cH:14][c:15]1[Cl:16]>CN(C)C=O>[CH3:1][N:2]([CH3:3])[CH2:4][CH:5]1[CH2:6][CH2:7][CH2:8][N:9]1[c:10]1[cH:11][c:12]2[c:13]([cH:14][c:15]1[Cl:16])[n:17][c:18]([NH:19][c:20]1[c:21]([Cl:22])[cH:23][cH:24][c:25]([CH2:26][NH:27][C:28](=[O:29])[O:30][C:31]([CH3:32])([CH3:33])[CH3:34])[cH:35]1)[nH:36]2\"}",
"molecule": {
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"smiles": "CN(C)CC1CCCN1c1cc2[nH]c(Nc3cc(CNC(=O)OC(C)(C)C)ccc3Cl)nc2cc1Cl"
},
"children": [
{
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)NCc1ccc(Cl)c(N=C=S)c1"
},
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},
{
"id": "cmisc0aji02ec7qddw5u58gp0",
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"moleculeId": "nz1ruvs17saufth6nortqmqi",
"parentId": "cmisc0aji02ea7qdd863hj1in",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08466186B2;0462;1332852\",\"rsmi\":\"O=[N+:15]([O-])[c:14]1[cH:13][c:11]([Cl:12])[c:10]([N:9]2[CH:5]([CH2:4][N:2]([CH3:1])[CH3:3])[CH2:6][CH2:7][CH2:8]2)[cH:18][c:16]1[NH2:17]>CCOC(C)=O.[Ni]>[CH3:1][N:2]([CH3:3])[CH2:4][CH:5]1[CH2:6][CH2:7][CH2:8][N:9]1[c:10]1[c:11]([Cl:12])[cH:13][c:14]([NH2:15])[c:16]([NH2:17])[cH:18]1\"}",
"molecule": {
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"smiles": "CN(C)CC1CCCN1c1cc(N)c(N)cc1Cl"
},
"children": [
{
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"metadata": "{\"ID\":\"US08466186B2;0460;1332851\",\"rsmi\":\"Cl[c:10]1[cH:11][c:12]([NH2:13])[c:14]([N+:15](=[O:16])[O-:17])[cH:18][c:19]1[Cl:20].[CH3:1][N:2]([CH3:3])[CH2:4][CH:5]1[CH2:6][CH2:7][CH2:8][NH:9]1>CS(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][N:2]([CH3:3])[CH2:4][CH:5]1[CH2:6][CH2:7][CH2:8][N:9]1[c:10]1[cH:11][c:12]([NH2:13])[c:14]([N+:15](=[O:16])[O-:17])[cH:18][c:19]1[Cl:20]\"}",
"molecule": {
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"smiles": "CN(C)CC1CCCN1"
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{
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"smiles": "Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-]"
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}
]
}
]
}
]
}
]
}
]
}
}