Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(c1ccc(Oc2ccc(C(=O)O)cn2)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChiKey
AKKDGRFKYNZPRU-UHFFFAOYSA-N
Route Signature
3312b4367417d6faa261d7a98d2a93c33a6c313dbe3452b16098cbc53d703ce7
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a933d83b979f89b1ad7e28a1",
"signature": "3312b4367417d6faa261d7a98d2a93c33a6c313dbe3452b16098cbc53d703ce7",
"contentHash": "30449eea02d53beefce2df12a50ffdcc6d0a33ce3cd57dad1462f02298e58099",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_dd298b55900b162a6b647c73",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-01229",
"moleculeId": "sa_a5386e1aebb99bf45c537552",
"smiles": "CC(c1ccc(Oc2ccc(C(=O)O)cn2)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F",
"routeLength": 6,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a5386e1aebb99bf45c537552",
"inchikey": "AKKDGRFKYNZPRU-UHFFFAOYSA-N",
"smiles": "CC(c1ccc(Oc2ccc(C(=O)O)cn2)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "5372",
"routeId": "sa_a933d83b979f89b1ad7e28a1",
"moleculeId": "sa_a5386e1aebb99bf45c537552",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a5386e1aebb99bf45c537552",
"inchikey": "AKKDGRFKYNZPRU-UHFFFAOYSA-N",
"smiles": "CC(c1ccc(Oc2ccc(C(=O)O)cn2)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F"
},
"smiles": "CC(c1ccc(Oc2ccc(C(=O)O)cn2)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F",
"reactionStepId": "sa_817fdcd423805fabea59aa1f",
"template": null,
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"reactionHash": "3fb8844b0d23bb97024ab40e5cddcba06396eec4bf0bbbc17bf21657ef431ce7"
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"children": [
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"moleculeId": "sa_36f8b6064e6837187543e018",
"parentId": "5372",
"isLeaf": false,
"molecule": {
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"inchikey": "IMMTXUVRKXLCTO-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Oc2ccc(C(C)C(O)(c3ccc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)nc1"
},
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{
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"smiles": "CC(c1ccc(O)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F"
},
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{
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