Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OC[C@H]1O[C@](O)(c2ccc(Cl)c(Cc3ccc(C#Cc4cnccn4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChiKey
DYLCLMKWVLHXMS-NHTNDUFYSA-N
Route Content Hash
03a5f8e176e9a963e955c7ee3c2c27db55da41efde64ffeb97e0576d6c2c29e1
Route Signature
12a6b240e6f07095c89e72cb0eaf555b89ad8ac65b8c88fd1354041b1cdae42f
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": "cmisbzt2900y5xvddj3mk4e1u",
"signature": "12a6b240e6f07095c89e72cb0eaf555b89ad8ac65b8c88fd1354041b1cdae42f",
"contentHash": "03a5f8e176e9a963e955c7ee3c2c27db55da41efde64ffeb97e0576d6c2c29e1",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzt2900y4xvddbnu3q2k5",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-082/190",
"moleculeId": "xsgwe3kbo26xq59fca4pld4j",
"routeLength": 5,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "xsgwe3kbo26xq59fca4pld4j",
"inchikey": "DYLCLMKWVLHXMS-NHTNDUFYSA-N",
"smiles": "OC[C@H]1O[C@](O)(c2ccc(Cl)c(Cc3ccc(C#Cc4cnccn4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt2a00y6xvddohdn1qig",
"routeId": "cmisbzt2900y5xvddj3mk4e1u",
"moleculeId": "xsgwe3kbo26xq59fca4pld4j",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "DYLCLMKWVLHXMS-NHTNDUFYSA-N",
"smiles": "OC[C@H]1O[C@](O)(c2ccc(Cl)c(Cc3ccc(C#Cc4cnccn4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O"
},
"children": [
{
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"smiles": "C#Cc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1"
},
"children": [
{
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"smiles": "CCN(CC)CC"
},
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},
{
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},
"children": [
{
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"molecule": {
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"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F"
},
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},
{
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},
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"smiles": "O=C1OC(=O)c2c(Cl)cccc21"
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},
{
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"molecule": {
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"inchikey": "DGZRKOVWOYLOAW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(Cc2cc(Br)ccc2Cl)cc1"
},
"children": [
{
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"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
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{
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"smiles": "Oc1ccc(Cc2cc(Br)ccc2Cl)cc1"
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{
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{
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{
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{
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{
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}
}