Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NC[C@@H]1CC[C@@H](COc2ccccc2)OC1)c1ccc(O)cc1
InChiKey
IIFYDCPQKZPCHY-KXBFYZLASA-N
Route Signature
c1ed7082edcfcc047ee06687d83817aabda1823f3712e908f86901fd33d1f551
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt9b01uyxvddt2v4r0n1",
"signature": "c1ed7082edcfcc047ee06687d83817aabda1823f3712e908f86901fd33d1f551",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisbzt9b01uxxvddiqdsd8ys",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-157/190",
"moleculeId": "an98y3qlmvid5n6ssjy2icyx",
"routeLength": 9,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "an98y3qlmvid5n6ssjy2icyx",
"inchikey": "IIFYDCPQKZPCHY-KXBFYZLASA-N",
"smiles": "O=C(NC[C@@H]1CC[C@@H](COc2ccccc2)OC1)c1ccc(O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "an98y3qlmvid5n6ssjy2icyx",
"parentId": null,
"reactionStepId": "qmj1nffev64tpybzwpd5vw7o",
"isLeaf": false,
"molecule": {
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"inchikey": "IIFYDCPQKZPCHY-KXBFYZLASA-N",
"smiles": "O=C(NC[C@@H]1CC[C@@H](COc2ccccc2)OC1)c1ccc(O)cc1"
},
"reactionStep": {
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"reactionHash": "6b0f329b1f0cd527ea5dc3fd0edf38fba82605509971cc374c376e164f1be305",
"template": null,
"metadata": "{}"
},
"children": [
{
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"smiles": "NCC1CCC(COc2ccccc2)OC1"
},
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},
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},
"reactionStep": {
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},
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},
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"molecule": {
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{
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"molecule": {
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"smiles": "OCC1CCC(COCc2ccccc2)CO1"
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{
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{
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{
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{
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{
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}