Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC2CCCCC2)NC(=O)OC(C)(C)C)C(=O)O)c(OC)c1OC
InChiKey
RYNOFJWKNMVEMS-OBDYRVMHSA-N
Route Content Hash
5380ec62b75301be8ab05cac1cb88f1b8cf7939d403d111f38be86b989ceac43
Route Signature
b614792116c64b4ab23e6c51c0b3058071c8b42c42765de00462098055c47e1d
Synthesis route with 7 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt4n017xxvddiqbjjqox",
"signature": "b614792116c64b4ab23e6c51c0b3058071c8b42c42765de00462098055c47e1d",
"contentHash": "5380ec62b75301be8ab05cac1cb88f1b8cf7939d403d111f38be86b989ceac43",
"length": 7,
"isConvergent": true
},
"target": {
"id": "cmisbzt4m017wxvddv4tdn2e4",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-103/190",
"moleculeId": "ccpd2w8bi1p4hlglbwngdkba",
"routeLength": 7,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ccpd2w8bi1p4hlglbwngdkba",
"inchikey": "RYNOFJWKNMVEMS-OBDYRVMHSA-N",
"smiles": "COc1ccc(C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC2CCCCC2)NC(=O)OC(C)(C)C)C(=O)O)c(OC)c1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt4n017yxvddjppyu2k6",
"routeId": "cmisbzt4n017xxvddiqbjjqox",
"moleculeId": "ccpd2w8bi1p4hlglbwngdkba",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "RYNOFJWKNMVEMS-OBDYRVMHSA-N",
"smiles": "COc1ccc(C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC2CCCCC2)NC(=O)OC(C)(C)C)C(=O)O)c(OC)c1OC"
},
"children": [
{
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"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
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},
{
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},
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},
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},
"children": [
{
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"smiles": "C=C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C"
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"smiles": "CC(C)(C)OC(=O)N[C@H](C=O)Cc1ccccc1"
},
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},
{
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"molecule": {
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"smiles": "CC(C)(C)[O-]"
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]
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{
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"smiles": "O=C(OO)c1cccc(Cl)c1"
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{
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},
{
"id": "cmisbzt4o0184xvdd636g6vfs",
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"smiles": "COc1ccc(CI)c(OC)c1OC"
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{
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{
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]
}
}