Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(CO)N1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1
InChiKey
KYQHZWOECHMXAX-UHFFFAOYSA-N
Route Signature
6712fd97fc5ef835e84c01aed9186fdcfedc5e3a7ed2e0d8a34c8b1cb871532a
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbztc3027zxvdd4w999rah",
"signature": "6712fd97fc5ef835e84c01aed9186fdcfedc5e3a7ed2e0d8a34c8b1cb871532a",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisbztc3027yxvdd1sevylcz",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-188/190",
"moleculeId": "rod1tzwzxnrraf8gsxmxx5dc",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "rod1tzwzxnrraf8gsxmxx5dc",
"inchikey": "KYQHZWOECHMXAX-UHFFFAOYSA-N",
"smiles": "O=C(CO)N1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbztc3027zxvdd4w999rah",
"moleculeId": "rod1tzwzxnrraf8gsxmxx5dc",
"parentId": null,
"reactionStepId": "n1np79jn43y24bjtytpwnyfo",
"isLeaf": false,
"molecule": {
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"inchikey": "KYQHZWOECHMXAX-UHFFFAOYSA-N",
"smiles": "O=C(CO)N1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
},
"reactionStep": {
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"reactionHash": "55137d1b32169b8cb43c214b6b4950f7f6bf6d4481d656965258f60b7bee89f5",
"template": null,
"metadata": "{}"
},
"children": [
{
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},
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},
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"smiles": "CC(C)(C)OC(=O)N1CC=C(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
},
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},
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},
{
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"molecule": {
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"smiles": "FC(F)(F)Cn1ncnc1-c1cc2n(n1)-c1cc(Br)ccc1OCC2"
},
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},
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"smiles": "COC(OC)N(C)C"
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{
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"molecule": {
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"smiles": "NC(=O)c1cc2n(n1)-c1cc(Br)ccc1OCC2"
},
"reactionStep": {
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"children": [
{
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{
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{
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{
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{
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{
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}