Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1nc(N2CC[C@H](NC(=O)c3nc(C(F)(F)F)c(CC)[nH]3)[C@H](OC)C2)sc1C
InChiKey
GHFRXKXGWIHVMG-QWHCGFSZSA-N
Route Content Hash
8e3b00821e5e1c3b0fe561ef24be770cc542aced037ccd0c53f70a683e0860df
Route Signature
29f3a9e81cec865263e9388d6a5a338f72678d080f4229fea32180f14775bc66
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": "cmisbzst00017xvdd6pct7whx",
"signature": "29f3a9e81cec865263e9388d6a5a338f72678d080f4229fea32180f14775bc66",
"contentHash": "8e3b00821e5e1c3b0fe561ef24be770cc542aced037ccd0c53f70a683e0860df",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzst00016xvdd8grfcbxz",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-004/190",
"moleculeId": "ghc5oh1vswsv5cqcxtvqkqva",
"routeLength": 5,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ghc5oh1vswsv5cqcxtvqkqva",
"inchikey": "GHFRXKXGWIHVMG-QWHCGFSZSA-N",
"smiles": "CCOC(=O)c1nc(N2CC[C@H](NC(=O)c3nc(C(F)(F)F)c(CC)[nH]3)[C@H](OC)C2)sc1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzst30018xvddk3v79lvp",
"routeId": "cmisbzst00017xvdd6pct7whx",
"moleculeId": "ghc5oh1vswsv5cqcxtvqkqva",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "GHFRXKXGWIHVMG-QWHCGFSZSA-N",
"smiles": "CCOC(=O)c1nc(N2CC[C@H](NC(=O)c3nc(C(F)(F)F)c(CC)[nH]3)[C@H](OC)C2)sc1C"
},
"children": [
{
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},
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{
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"smiles": "CCOC(=O)c1nc(N2CC[C@H](NC(=O)OCc3ccccc3)[C@H](OC)C2)sc1C"
},
"children": [
{
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},
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{
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"metadata": "{}",
"molecule": {
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"smiles": "CO[C@@H]1CNCC[C@@H]1NC(=O)OCc1ccccc1"
},
"children": [
{
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"molecule": {
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"smiles": "CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)OCc1ccccc1"
},
"children": [
{
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{
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"molecule": {
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"smiles": "O=C(Cl)OCc1ccccc1"
},
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]
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]
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]
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]
},
{
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"smiles": "CCc1[nH]c(C(=O)O)nc1C(F)(F)F"
},
"children": [
{
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"smiles": "CCc1[nH]c(C=O)nc1C(F)(F)F"
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"children": [
{
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"children": [
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"smiles": "CCC1(C(=O)C(F)(F)F)SCCCS1"
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"children": [
{
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{
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{
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{
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{
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{
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"smiles": "[O-][Cl+][O-]"
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}
]
}
}