Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)CC(=O)Nc1cnc(Nc2cnc(C#N)cn2)cc1OCC1CCNCC1
InChiKey
XZWYXBPMIPCKRO-UHFFFAOYSA-N
Route Signature
89f3b198a1de08152883904662b71417a72efe8eb80491f674edf88ba16e51c0
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_85e60da5611a5ab9abc43e7c",
"signature": "89f3b198a1de08152883904662b71417a72efe8eb80491f674edf88ba16e51c0",
"contentHash": "59a0ef25b67562ab24e90f7a890ba544cbb748b699e7f6fec39479d7d0a2ad41",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_9204e4a306cfa5c0b6425345",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04544",
"moleculeId": "sa_18a6bc51288b8f85a484c08c",
"smiles": "CN(C)CC(=O)Nc1cnc(Nc2cnc(C#N)cn2)cc1OCC1CCNCC1",
"routeLength": 5,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_18a6bc51288b8f85a484c08c",
"inchikey": "XZWYXBPMIPCKRO-UHFFFAOYSA-N",
"smiles": "CN(C)CC(=O)Nc1cnc(Nc2cnc(C#N)cn2)cc1OCC1CCNCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7321",
"routeId": "sa_85e60da5611a5ab9abc43e7c",
"moleculeId": "sa_18a6bc51288b8f85a484c08c",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "XZWYXBPMIPCKRO-UHFFFAOYSA-N",
"smiles": "CN(C)CC(=O)Nc1cnc(Nc2cnc(C#N)cn2)cc1OCC1CCNCC1"
},
"smiles": "CN(C)CC(=O)Nc1cnc(Nc2cnc(C#N)cn2)cc1OCC1CCNCC1",
"reactionStepId": "sa_070f5850060a8550e72a5019",
"template": null,
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"reactionStep": {
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"reactionHash": "f2fea8167c9fd51076a7f3e0b0f14f16241b8fcb08221563c96deedee5d63cb3"
},
"children": [
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"moleculeId": "sa_0483d188bc6255cc996bff7d",
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"isLeaf": false,
"molecule": {
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"inchikey": "NQROCICBOBFVMC-UHFFFAOYSA-N",
"smiles": "CN(C)CC(=O)Nc1cnc(Nc2cnc(C#N)cn2)cc1OCC1CCN(C(=O)OC(C)(C)C)CC1"
},
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"reactionStepId": "sa_881b36486a2afb87985a3424",
"template": null,
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"reactionStep": {
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"reactionHash": "5540012aa784f4588d41c827b89975acc4eb0bd445f0c0643b34cf044c04e7d7"
},
"children": [
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"moleculeId": "sa_d54e289e3666a89d8765f483",
"parentId": "7322",
"isLeaf": true,
"molecule": {
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"inchikey": "FFDGPVCHZBVARC-UHFFFAOYSA-N",
"smiles": "CN(C)CC(=O)O"
},
"smiles": "CN(C)CC(=O)O",
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{
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"isLeaf": false,
"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCC(COc2cc(Nc3cnc(C#N)cn3)ncc2N)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(COc2cc(Nc3cnc(C#N)cn3)ncc2N)CC1",
"reactionStepId": "sa_97e5f2f068746e4158cb3879",
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}
}