Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1C(=O)Oc2c(Oc3ccccc3F)cccc21
InChiKey
GQONSSBYJRMZLB-UHFFFAOYSA-N
Route Content Hash
9ae34cedcc12c894d8183789a99849f5c088a4d3ce12ef4a3548a1a500923621
Route Signature
5da125a1a52bc2b289065d0d6fed0a8bef9db70327fd1068c60a4b9b43fc86e7
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc044000eb3odd6uy04589",
"signature": "5da125a1a52bc2b289065d0d6fed0a8bef9db70327fd1068c60a4b9b43fc86e7",
"contentHash": "9ae34cedcc12c894d8183789a99849f5c088a4d3ce12ef4a3548a1a500923621",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc044000ea3oddi41g3qic",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00225",
"moleculeId": "su12d6dfyubq8d9sv3wbpiqn",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "su12d6dfyubq8d9sv3wbpiqn",
"inchikey": "GQONSSBYJRMZLB-UHFFFAOYSA-N",
"smiles": "CC1C(=O)Oc2c(Oc3ccccc3F)cccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc044100ec3oddxa2sp7pn",
"routeId": "cmisc044000eb3odd6uy04589",
"moleculeId": "su12d6dfyubq8d9sv3wbpiqn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04367238;;103216\",\"rsmi\":\"CO[c:6]1[c:7]([CH:2]([CH3:1])[C:3](=[O:4])[OH:5])[cH:8][cH:9][cH:10][c:11]1[O:12][c:13]1[c:14]([F:15])[cH:16][cH:17][cH:18][cH:19]1>CC(=O)OC(C)=O.I.O=S(O)O.[Na+]>[CH3:1][CH:2]1[C:3](=[O:4])[O:5][c:6]2[c:7]1[cH:8][cH:9][cH:10][c:11]2[O:12][c:13]1[c:14]([F:15])[cH:16][cH:17][cH:18][cH:19]1\"}",
"molecule": {
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"inchikey": "GQONSSBYJRMZLB-UHFFFAOYSA-N",
"smiles": "CC1C(=O)Oc2c(Oc3ccccc3F)cccc21"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US04367238;;103215\",\"rsmi\":\"CC[O:9][C:7]([C:5](C#N)([c:4]1[c:3]([O:2][CH3:1])[c:13]([O:14][c:15]2[c:16]([F:17])[cH:18][cH:19][cH:20][cH:21]2)[cH:12][cH:11][cH:10]1)[CH3:6])=[O:8]>CCO.O.[K+].O>[CH3:1][O:2][c:3]1[c:4]([CH:5]([CH3:6])[C:7](=[O:8])[OH:9])[cH:10][cH:11][cH:12][c:13]1[O:14][c:15]1[c:16]([F:17])[cH:18][cH:19][cH:20][cH:21]1\"}",
"molecule": {
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"inchikey": "ZORMWWKHZNZGFS-UHFFFAOYSA-N",
"smiles": "COc1c(Oc2ccccc2F)cccc1C(C)C(=O)O"
},
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{
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"metadata": "{\"ID\":\"US04367238;;103214\",\"rsmi\":\"I[CH3:7].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([C:8]#[N:9])[c:10]1[c:11]([O:12][CH3:13])[c:14]([O:15][c:16]2[c:17]([F:18])[cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24][cH:25]1>[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH3:7])([C:8]#[N:9])[c:10]1[c:11]([O:12][CH3:13])[c:14]([O:15][c:16]2[c:17]([F:18])[cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24][cH:25]1\"}",
"molecule": {
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"inchikey": "RVIFNJCSZWWVPX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)(C#N)c1cccc(Oc2ccccc2F)c1OC"
},
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"metadata": "{\"ID\":\"US04367238;;103213\",\"rsmi\":\"CCO[C:4]([O:3][CH2:2][CH3:1])=[O:5].[CH2:6]([C:7]#[N:8])[c:9]1[c:10]([O:11][CH3:12])[c:13]([O:14][c:15]2[c:16]([F:17])[cH:18][cH:19][cH:20][cH:21]2)[cH:22][cH:23][cH:24]1>CCO.CCO.Cc1ccccc1.[Na+].[Na]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([C:7]#[N:8])[c:9]1[c:10]([O:11][CH3:12])[c:13]([O:14][c:15]2[c:16]([F:17])[cH:18][cH:19][cH:20][cH:21]2)[cH:22][cH:23][cH:24]1\"}",
"molecule": {
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"smiles": "CCOC(=O)C(C#N)c1cccc(Oc2ccccc2F)c1OC"
},
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{
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"molecule": {
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"smiles": "CCOC(=O)OCC"
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{
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"moleculeId": "f33gnnj7v2kwttyselphurh8",
"parentId": "cmisc044100ef3oddnw5vzriu",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US04367238;;103212\",\"rsmi\":\"Br[CH2:5][c:4]1[c:3]([O:2][CH3:1])[c:11]([O:12][c:13]2[c:14]([F:15])[cH:16][cH:17][cH:18][cH:19]2)[cH:10][cH:9][cH:8]1.[CH:6]#[N:7]>CS(C)=O.[Na+]>[CH3:1][O:2][c:3]1[c:4]([CH2:5][C:6]#[N:7])[cH:8][cH:9][cH:10][c:11]1[O:12][c:13]1[c:14]([F:15])[cH:16][cH:17][cH:18][cH:19]1\"}",
"molecule": {
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"smiles": "COc1c(CC#N)cccc1Oc1ccccc1F"
},
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"molecule": {
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"smiles": "C#N"
},
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{
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"metadata": "{\"ID\":\"US04367238;;103211\",\"rsmi\":\"O=C1CCC(=O)N1[Br:18].[CH3:1][O:2][c:3]1[c:4]([O:5][c:6]2[c:7]([F:8])[cH:9][cH:10][cH:11][cH:12]2)[cH:13][cH:14][cH:15][c:16]1[CH3:17]>CC(C)(C#N)N=NC(C)(C)C#N.c1ccccc1>[CH3:1][O:2][c:3]1[c:4]([O:5][c:6]2[c:7]([F:8])[cH:9][cH:10][cH:11][cH:12]2)[cH:13][cH:14][cH:15][c:16]1[CH2:17][Br:18]\"}",
"molecule": {
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"inchikey": "MVMJGZPJTRGUIS-UHFFFAOYSA-N",
"smiles": "COc1c(CBr)cccc1Oc1ccccc1F"
},
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"metadata": "{\"ID\":\"US04367238;;103210\",\"rsmi\":\"COS(=O)(=O)O[CH3:1].[OH:2][c:3]1[c:4]([O:5][c:6]2[c:7]([F:8])[cH:9][cH:10][cH:11][cH:12]2)[cH:13][cH:14][cH:15][c:16]1[CH3:17]>[K+].O>[CH3:1][O:2][c:3]1[c:4]([O:5][c:6]2[c:7]([F:8])[cH:9][cH:10][cH:11][cH:12]2)[cH:13][cH:14][cH:15][c:16]1[CH3:17]\"}",
"molecule": {
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{
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{
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{
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}
}