Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC[CH2][Sn](/[CH]=C/C1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2)([CH2]CCC)[CH2]CCC
InChiKey
BFYYOEJRSHLITG-UHFFFAOYSA-N
Route Content Hash
c6b24dee8e1915326b7d251603de7a2914b878b14c002d3efa54f852467c1703
Route Signature
024d5a5c66cf26922bd83df6082d093589b505f5e99798d56980521bfbbbba5d
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt2x011fxvddj397b3rv",
"signature": "024d5a5c66cf26922bd83df6082d093589b505f5e99798d56980521bfbbbba5d",
"contentHash": "c6b24dee8e1915326b7d251603de7a2914b878b14c002d3efa54f852467c1703",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzt2x011exvddn4p55xtn",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-089/190",
"moleculeId": "btkim58ju6tafe3g3h1rcy4d",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "btkim58ju6tafe3g3h1rcy4d",
"inchikey": "BFYYOEJRSHLITG-UHFFFAOYSA-N",
"smiles": "CCC[CH2][Sn](/[CH]=C/C1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2)([CH2]CCC)[CH2]CCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt2y011gxvddjfjutncp",
"routeId": "cmisbzt2x011fxvddj397b3rv",
"moleculeId": "btkim58ju6tafe3g3h1rcy4d",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "BFYYOEJRSHLITG-UHFFFAOYSA-N",
"smiles": "CCC[CH2][Sn](/[CH]=C/C1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2)([CH2]CCC)[CH2]CCC"
},
"children": [
{
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},
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{
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"smiles": "C1CCOC1"
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},
{
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},
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"molecule": {
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"smiles": "CC1=CC(=O)CC(C)(C(F)(F)F)C1=O"
},
"children": [
{
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"molecule": {
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"smiles": "CC1=CC(=O)CC(C)(C(F)(F)F)C1"
},
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{
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"molecule": {
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"smiles": "CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1"
},
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{
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"molecule": {
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"smiles": "O=C=O"
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}
]
},
{
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"molecule": {
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"smiles": "CCOC(=O)CC(C)=O"
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{
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"smiles": "CC[O-]"
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{
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"smiles": "O"
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]
},
{
"id": "cmisbzt2y011mxvdd44ohf5dm",
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"molecule": {
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"smiles": "COC(OC)OC"
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{
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]
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{
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"smiles": "CCC[CH2][SnH]([CH2]CCC)[CH2]CCC"
},
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}
]
}
}