Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)OCc1ccccc1
InChiKey
PFERTBDBWZTHQN-QUCCMNQESA-N
Route Signature
37b83bed3e42d6a1c63abf1fd6fba5a670b46bfc7300dca2ca24c1771657ce7a
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt3q014jxvddw1j5ebgo",
"signature": "37b83bed3e42d6a1c63abf1fd6fba5a670b46bfc7300dca2ca24c1771657ce7a",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisbzt3q014ixvddkucq0wwl",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-096/190",
"moleculeId": "fe1potdnw7yzcqnzfkgr0ywu",
"routeLength": 9,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "fe1potdnw7yzcqnzfkgr0ywu",
"inchikey": "PFERTBDBWZTHQN-QUCCMNQESA-N",
"smiles": "CC(=O)NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)OCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt3r014kxvdd50egs3jj",
"routeId": "cmisbzt3q014jxvddw1j5ebgo",
"moleculeId": "fe1potdnw7yzcqnzfkgr0ywu",
"parentId": null,
"reactionStepId": "zrh1fs8ve2z74zaeaysffgw7",
"isLeaf": false,
"molecule": {
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"inchikey": "PFERTBDBWZTHQN-QUCCMNQESA-N",
"smiles": "CC(=O)NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)OCc1ccccc1"
},
"reactionStep": {
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"reactionHash": "1dae2821421665f3841b2fc4f5e46f96f5fd9f6e9b09a331be8d386047294c66",
"template": null,
"metadata": "{}"
},
"children": [
{
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"molecule": {
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"smiles": "CC(=O)Cl"
},
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"children": []
},
{
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"molecule": {
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"smiles": "NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)OCc1ccccc1"
},
"reactionStep": {
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"reactionHash": "dbc3d75ccdd3847edd665995aaff50be429acc7093df984673cc1b9ea61b6ff1",
"template": null,
"metadata": "{}"
},
"children": [
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"molecule": {
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"smiles": "[N-]=[N+]=NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)OCc1ccccc1"
},
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"molecule": {
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},
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},
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{
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"isLeaf": false,
"molecule": {
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"smiles": "O=C(Nc1cccc(OC(F)(F)F)c1)[C@@H]1CC[C@H](CO)N1C(=O)OCc1ccccc1"
},
"reactionStep": {
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"template": null,
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"children": [
{
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"isLeaf": true,
"molecule": {
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"smiles": "O=C(Cl)OCc1ccccc1"
},
"reactionStep": null,
"children": []
},
{
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"moleculeId": "gyawjk6r7eh0ugn8rdh4j7r6",
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"molecule": {
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"smiles": "O=C(Nc1cccc(OC(F)(F)F)c1)[C@@H]1CC[C@H](CO)N1"
},
"reactionStep": {
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"template": null,
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"children": [
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{
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{
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}
]
}
}