Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(CCCc1ccccc1)NC(Cc1cccc(C(F)(F)F)c1)C(O)c1ccc(F)cc1
InChiKey
WVDHLVMYPAZALQ-UHFFFAOYSA-N
Route Signature
5e104ff95b43a564a2495e788564ead83a41258d9869631c69309572e475088f
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_86997b9953fc12881a3b2dad",
"signature": "5e104ff95b43a564a2495e788564ead83a41258d9869631c69309572e475088f",
"contentHash": "dd86d6316d31c4c4c4bf29aa6470d0aa089a0cc8ae92a532f29ab7315bd91663",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_089cd36445b73886b131d2bb",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-03023",
"moleculeId": "sa_d1736156696b2d288f1e39d5",
"smiles": "O=C(CCCc1ccccc1)NC(Cc1cccc(C(F)(F)F)c1)C(O)c1ccc(F)cc1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d1736156696b2d288f1e39d5",
"inchikey": "WVDHLVMYPAZALQ-UHFFFAOYSA-N",
"smiles": "O=C(CCCc1ccccc1)NC(Cc1cccc(C(F)(F)F)c1)C(O)c1ccc(F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14942",
"routeId": "sa_86997b9953fc12881a3b2dad",
"moleculeId": "sa_d1736156696b2d288f1e39d5",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "WVDHLVMYPAZALQ-UHFFFAOYSA-N",
"smiles": "O=C(CCCc1ccccc1)NC(Cc1cccc(C(F)(F)F)c1)C(O)c1ccc(F)cc1"
},
"smiles": "O=C(CCCc1ccccc1)NC(Cc1cccc(C(F)(F)F)c1)C(O)c1ccc(F)cc1",
"reactionStepId": "sa_d6b1f15058b373043756dd8d",
"template": null,
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"reactionStep": {
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"molecule": {
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"smiles": "NC(Cc1cccc(C(F)(F)F)c1)C(O)c1ccc(F)cc1"
},
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"template": null,
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"smiles": "O=C1NC(Cc2cccc(C(F)(F)F)c2)C(c2ccc(F)cc2)O1"
},
"smiles": "O=C1NC(Cc2cccc(C(F)(F)F)c2)C(c2ccc(F)cc2)O1",
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"smiles": "O=C(O)C(Cc1cccc(C(F)(F)F)c1)C(O)c1ccc(F)cc1"
},
"smiles": "O=C(O)C(Cc1cccc(C(F)(F)F)c1)C(O)c1ccc(F)cc1",
"reactionStepId": "sa_56642f0f48c53913f33e9877",
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{
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{
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{
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