Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3n2)c(C)n1-c1ccccc1
InChiKey
PFYKNHDYTIWYDT-ZRDIBKRKSA-N
Route Content Hash
904ecbc49964778b7c1d56a58fc7bbad177042bae179b276cf49cda2072d522d
Route Signature
ae94d3aeff50a3c1a5b7f55648b1d5cfdd1bf2c41ffa7a88d9e530e14b6739e5
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07sl00yf5iddkwh67uyb",
"signature": "ae94d3aeff50a3c1a5b7f55648b1d5cfdd1bf2c41ffa7a88d9e530e14b6739e5",
"contentHash": "904ecbc49964778b7c1d56a58fc7bbad177042bae179b276cf49cda2072d522d",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07sl00ye5iddrn2lch2l",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01137",
"moleculeId": "kvtv42ghyapgxk7khnea53ck",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "kvtv42ghyapgxk7khnea53ck",
"inchikey": "PFYKNHDYTIWYDT-ZRDIBKRKSA-N",
"smiles": "Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3n2)c(C)n1-c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc07sl00yf5iddkwh67uyb",
"moleculeId": "kvtv42ghyapgxk7khnea53ck",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100168128A1;0096;906650\",\"rsmi\":\"O=[CH:5][c:4]1[cH:3][c:2]([CH3:1])[n:22](-[c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[c:20]1[CH3:21].[CH3:6][c:7]1[n:8][c:9]2[cH:10][cH:11][c:12]([N:13]([CH3:14])[CH3:15])[cH:16][c:17]2[cH:18][cH:19]1>CN(C)C=O.Cl.Cl.[Na+].O.[Zn+2]>[CH3:1][c:2]1[cH:3][c:4](/[CH:5]=[CH:6]/[c:7]2[n:8][c:9]3[cH:10][cH:11][c:12]([N:13]([CH3:14])[CH3:15])[cH:16][c:17]3[cH:18][cH:19]2)[c:20]([CH3:21])[n:22]1-[c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1\"}",
"molecule": {
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"smiles": "Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3n2)c(C)n1-c1ccccc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100168128A1;0094;906649\",\"rsmi\":\"CN(C)[CH:5]=[O:6].[CH3:1][c:2]1[cH:3][cH:4][c:7]([CH3:8])[n:9]1-[c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1>Cc1ccccc1.O=C(O)O.O=P(Cl)(Cl)Cl.[Na+].[Na+]>[CH3:1][c:2]1[cH:3][c:4]([CH:5]=[O:6])[c:7]([CH3:8])[n:9]1-[c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1\"}",
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},
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"molecule": {
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},
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},
{
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"metadata": "{\"ID\":\"US20100168128A1;0092;906648\",\"rsmi\":\"O=[C:2]([CH3:1])[CH2:3][CH2:4][C:5](=O)[CH3:6].[NH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1>CC(=O)O.Cl>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1\"}",
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},
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{
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{
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{
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"metadata": "{\"ID\":\"US20100168128A1;0090;906647\",\"rsmi\":\"CN(C=O)[CH3:11].I[CH3:12].[CH3:1][c:2]1[n:3][c:4]2[c:5]([cH:6][cH:7]1)[cH:8][c:9]([NH2:10])[cH:13][cH:14]2>O.[HH].[Na+]>[CH3:1][c:2]1[n:3][c:4]2[c:5]([cH:6][cH:7]1)[cH:8][c:9]([N:10]([CH3:11])[CH3:12])[cH:13][cH:14]2\"}",
"molecule": {
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"inchikey": "JGRWYZQONRFIFH-UHFFFAOYSA-N",
"smiles": "Cc1ccc2cc(N(C)C)ccc2n1"
},
"children": [
{
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},
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{
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{
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"metadata": "{\"ID\":\"US20100168128A1;0088;906646\",\"rsmi\":\"O=[N+:8]([O-])[c:7]1[cH:6][cH:5][c:4]2[n:3][c:2]([CH3:1])[cH:12][cH:11][c:10]2[cH:9]1>Cl.Cl[Sn]Cl.O.O>[CH3:1][c:2]1[n:3][c:4]2[cH:5][cH:6][c:7]([NH2:8])[cH:9][c:10]2[cH:11][cH:12]1\"}",
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"smiles": "Cc1ccc2cc(N)ccc2n1"
},
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{
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}
]
}
}