Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(Nc2cc(C3CCCC3)[nH]n2)nc(Nc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1
InChiKey
BCFYOLGCMFQGPA-UHFFFAOYSA-N
Route Content Hash
1574cd8f0ba06017397bd66ce90a23ed248937124d327bde3f7f38586e01d805
Route Signature
1f909ba277ff0578f2740ff1a0a3904eb458b2a112887732be87657867187406
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07yt01ln5iddbo4oa7t0",
"signature": "1f909ba277ff0578f2740ff1a0a3904eb458b2a112887732be87657867187406",
"contentHash": "1574cd8f0ba06017397bd66ce90a23ed248937124d327bde3f7f38586e01d805",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07yt01lm5iddb4vnxnck",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01256",
"moleculeId": "nayf4qulq404lv7gxopeolvw",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
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"inchikey": "BCFYOLGCMFQGPA-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2cc(C3CCCC3)[nH]n2)nc(Nc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "nayf4qulq404lv7gxopeolvw",
"parentId": null,
"isLeaf": false,
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"template": null,
"metadata": "{\"ID\":\"US20160250211A1;0287;1926500\",\"rsmi\":\"Cl[c:17]1[n:16][c:4]([NH:5][c:6]2[n:7][nH:8][c:9]([CH:10]3[CH2:11][CH2:12][CH2:13][CH2:14]3)[cH:15]2)[cH:3][c:2]([CH3:1])[n:38]1.[NH2:18][c:19]1[cH:20][cH:21][c:22]([C:23](=[O:24])[NH:25][c:26]2[cH:27][c:28]([C:29]([F:30])([F:31])[F:32])[cH:33][cH:34][cH:35]2)[cH:36][cH:37]1>CCCCO.Cl>[CH3:1][c:2]1[cH:3][c:4]([NH:5][c:6]2[n:7][nH:8][c:9]([CH:10]3[CH2:11][CH2:12][CH2:13][CH2:14]3)[cH:15]2)[n:16][c:17]([NH:18][c:19]2[cH:20][cH:21][c:22]([C:23](=[O:24])[NH:25][c:26]3[cH:27][c:28]([C:29]([F:30])([F:31])[F:32])[cH:33][cH:34][cH:35]3)[cH:36][cH:37]2)[n:38]1\"}",
"molecule": {
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"inchikey": "BCFYOLGCMFQGPA-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2cc(C3CCCC3)[nH]n2)nc(Nc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1"
},
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"metadata": "{\"ID\":\"US20160250211A1;0269;1926490\",\"rsmi\":\"Cl[c:4]1[cH:3][c:2]([CH3:1])[n:19][c:17]([Cl:18])[n:16]1.[NH2:5][c:6]1[n:7][nH:8][c:9]([CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15]1>C1CCOC1.CC(=O)O.O.[K+]>[CH3:1][c:2]1[cH:3][c:4]([NH:5][c:6]2[n:7][nH:8][c:9]([CH:10]3[CH2:11][CH2:12][CH2:13][CH2:14]3)[cH:15]2)[n:16][c:17]([Cl:18])[n:19]1\"}",
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"smiles": "Cc1cc(Nc2cc(C3CCCC3)[nH]n2)nc(Cl)n1"
},
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{
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},
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{
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"metadata": "{\"ID\":\"US20160250211A1;0263;1926489\",\"rsmi\":\"O=[C:5]([CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10]1)[CH2:11][C:2]#[N:1].[NH2:3][NH2:4]>CCO.O>[NH2:1][c:2]1[n:3][nH:4][c:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10]2)[cH:11]1\"}",
"molecule": {
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"metadata": "{\"ID\":\"US20160250211A1;0262;1926488\",\"rsmi\":\"CO[C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10]1.[N:1]#[C:2][CH3:3]>C1CCOC1.[Li]CCCC>[N:1]#[C:2][CH2:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10]1\"}",
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"molecule": {
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"smiles": "CC#N"
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{
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{
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"metadata": "{\"ID\":\"US20160250211A1;0282;1926497\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[NH:8][c:9]2[cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17][cH:18]2)[cH:19][cH:20]1>C1CCOC1.CC(=O)O.[Zn]>[NH2:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[NH:8][c:9]2[cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17][cH:18]2)[cH:19][cH:20]1\"}",
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"smiles": "Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1"
},
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}
}