Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C)cc(-c2c(OCCC3CCCCN3C)c3cc([N+](=O)[O-])c(Cl)cc3[nH]c2=O)c1
InChiKey
WCHAXXSYDDEDIK-UHFFFAOYSA-N
Route Content Hash
d58cd46c6531d8ca080715a507acb78afaa97a6ac4164a7184c41a244c2dcfd2
Route Signature
11f2412ef20398e2a9cb21b8f297399f64f0ee580c5275dd2c1796765df33393
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc086e02ej5iddags93mop",
"signature": "11f2412ef20398e2a9cb21b8f297399f64f0ee580c5275dd2c1796765df33393",
"contentHash": "d58cd46c6531d8ca080715a507acb78afaa97a6ac4164a7184c41a244c2dcfd2",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc086e02ei5iddctrlu0hx",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03720",
"moleculeId": "rfzsedyn42d4x0xt94963edr",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "rfzsedyn42d4x0xt94963edr",
"inchikey": "WCHAXXSYDDEDIK-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)cc(-c2c(OCCC3CCCCN3C)c3cc([N+](=O)[O-])c(Cl)cc3[nH]c2=O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc086e02ej5iddags93mop",
"moleculeId": "rfzsedyn42d4x0xt94963edr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06147088;;491574\",\"rsmi\":\"Cl[CH2:11][CH2:12][CH:13]1[CH2:14][CH2:15][CH2:16][CH2:17][N:18]1[CH3:19].[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[cH:6][c:7](-[c:8]2[c:9]([OH:10])[c:20]3[cH:21][c:22]([N+:23](=[O:24])[O-:25])[c:26]([Cl:27])[cH:28][c:29]3[nH:30][c:31]2=[O:32])[cH:33]1>CN(C)C=O.Cl.O=C(O)O.I.[Na+].[Na+]>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[cH:6][c:7](-[c:8]2[c:9]([O:10][CH2:11][CH2:12][CH:13]3[CH2:14][CH2:15][CH2:16][CH2:17][N:18]3[CH3:19])[c:20]3[cH:21][c:22]([N+:23](=[O:24])[O-:25])[c:26]([Cl:27])[cH:28][c:29]3[nH:30][c:31]2=[O:32])[cH:33]1\"}",
"molecule": {
"id": "rfzsedyn42d4x0xt94963edr",
"inchikey": "WCHAXXSYDDEDIK-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)cc(-c2c(OCCC3CCCCN3C)c3cc([N+](=O)[O-])c(Cl)cc3[nH]c2=O)c1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "UMYMWCKSANKFPI-UHFFFAOYSA-N",
"smiles": "CN1CCCCC1CCCl"
},
"children": []
},
{
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"metadata": "{\"ID\":\"US06147088;;491573\",\"rsmi\":\"CO[C:9](=[O:10])[c:11]1[cH:12][c:13]([N+:14](=[O:15])[O-:16])[c:17]([Cl:18])[cH:19][c:20]1[NH:21][C:22]([CH2:8][c:7]1[cH:6][c:4]([CH3:5])[cH:3][c:2]([CH3:1])[cH:24]1)=[O:23]>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Na+]>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[cH:6][c:7](-[c:8]2[c:9]([OH:10])[c:11]3[cH:12][c:13]([N+:14](=[O:15])[O-:16])[c:17]([Cl:18])[cH:19][c:20]3[nH:21][c:22]2=[O:23])[cH:24]1\"}",
"molecule": {
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"inchikey": "BHXCYYJAKSKFGK-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)cc(-c2c(O)c3cc([N+](=O)[O-])c(Cl)cc3[nH]c2=O)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US06147088;;491572\",\"rsmi\":\"Cl[C:8](=[O:9])[CH2:10][c:11]1[cH:12][c:13]([CH3:14])[cH:15][c:16]([CH3:17])[cH:18]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[cH:19][c:20]([Cl:21])[c:22]([N+:23](=[O:24])[O-:25])[cH:26]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][C:8](=[O:9])[CH2:10][c:11]2[cH:12][c:13]([CH3:14])[cH:15][c:16]([CH3:17])[cH:18]2)[cH:19][c:20]([Cl:21])[c:22]([N+:23](=[O:24])[O-:25])[cH:26]1\"}",
"molecule": {
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"inchikey": "SMMRLBSHMQQHFV-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc([N+](=O)[O-])c(Cl)cc1NC(=O)Cc1cc(C)cc(C)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US06147088;;491576\",\"rsmi\":\"CC(=O)[NH:7][c:6]1[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:15][c:11]([N+:12](=[O:13])[O-:14])[c:9]([Cl:10])[cH:8]1>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[cH:8][c:9]([Cl:10])[c:11]([N+:12](=[O:13])[O-:14])[cH:15]1\"}",
"molecule": {
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"inchikey": "SVKISRAJLSOKLR-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc([N+](=O)[O-])c(Cl)cc1N"
},
"children": [
{
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"parentId": "cmisc086f02eo5iddyg34rzum",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US06147088;;491575\",\"rsmi\":\"O[N+:15](=[O:16])[O-:17].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][C:8]([CH3:9])=[O:10])[cH:11][c:12]([Cl:13])[cH:14][cH:18]1>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][C:8]([CH3:9])=[O:10])[cH:11][c:12]([Cl:13])[c:14]([N+:15](=[O:16])[O-:17])[cH:18]1\"}",
"molecule": {
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"inchikey": "XIMSLPBLUXHJIS-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc([N+](=O)[O-])c(Cl)cc1NC(C)=O"
},
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{
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"molecule": {
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"smiles": "COC(=O)c1ccc(Cl)cc1NC(C)=O"
},
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},
{
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"smiles": "O=[N+]([O-])O"
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}
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{
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"metadata": "{\"ID\":\"US06147088;;491577\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:11].O[C:9]([CH2:8][c:7]1[cH:6][c:4]([CH3:5])[cH:3][c:2]([CH3:1])[cH:12]1)=[O:10]>CN(C)C=O>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[cH:6][c:7]([CH2:8][C:9](=[O:10])[Cl:11])[cH:12]1\"}",
"molecule": {
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{
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]
}
]
}
}