Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCCCCCCN1CCCNCC1
InChiKey
SVLBOOVTOVGMMF-UHFFFAOYSA-N
Route Signature
1aace207176411e852366ca7a4388029580be64ffd9f80d79911b36daf0ca073
Synthesis route with 9 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzstg002ixvddvl0ty7so",
"signature": "1aace207176411e852366ca7a4388029580be64ffd9f80d79911b36daf0ca073",
"length": 9,
"isConvergent": true
},
"target": {
"id": "cmisbzstf002hxvddizmdn9lg",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-006/190",
"moleculeId": "glpvhiok9tn55h8domz0ggvm",
"routeLength": 9,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "glpvhiok9tn55h8domz0ggvm",
"inchikey": "SVLBOOVTOVGMMF-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCCCCCCN1CCCNCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbzstg002ixvddvl0ty7so",
"moleculeId": "glpvhiok9tn55h8domz0ggvm",
"parentId": null,
"reactionStepId": "ygu2ysgifvqmqi7k4oya5qj5",
"isLeaf": false,
"molecule": {
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"inchikey": "SVLBOOVTOVGMMF-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCCCCCCN1CCCNCC1"
},
"reactionStep": {
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"reactionHash": "26ccca7a5a2b2bb5dabbb14e2dac6da5030046f7e1891050b583266cccfdcf0d",
"template": null,
"metadata": "{}"
},
"children": [
{
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"molecule": {
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"inchikey": "FQUYSHZXSKYCSY-UHFFFAOYSA-N",
"smiles": "C1CNCCNC1"
},
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},
{
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"smiles": "COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCCCCCCCl"
},
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"metadata": "{}"
},
"children": [
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},
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},
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},
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"metadata": "{}"
},
"children": [
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"molecule": {
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"smiles": "COc1ccc2c(N)cc(=O)[nH]c2c1OCC1CC1"
},
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"isLeaf": false,
"molecule": {
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"inchikey": "NTONLSDYSKFLKO-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(O)cc(=O)[nH]c2c1OCC1CC1"
},
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"template": null,
"metadata": "{}"
},
"children": [
{
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"reactionStepId": "eps5yjc4hltzxydgg1729q46",
"isLeaf": false,
"molecule": {
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"inchikey": "CWKHZIRBUSMCMT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(OC)c(OCC2CC2)c1NC(C)=O"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzstg002ixvddvl0ty7so",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
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"molecule": {
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"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"reactionStep": {
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"reactionHash": "953ec97e47c3aef8c1394ce00bc21ffdb57c1f3ab6a19381ab01e40eafe751a6",
"template": null,
"metadata": "{}"
},
"children": [
{
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"isLeaf": true,
"molecule": {
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"smiles": "O=C1OC(=O)c2c(Cl)cccc21"
},
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}
]
},
{
"id": "cmisbzstk002vxvddyqey29nn",
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"smiles": "COC(=O)c1ccc(OC)c(OCC2CC2)c1N"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
{
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"molecule": {
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"smiles": "COC(=O)c1ccc(OC)c(OCC2CC2)c1[N+](=O)[O-]"
},
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{
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"smiles": "BrCC1CC1"
},
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},
{
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},
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}
]
}
]
}
]
}
]
},
{
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{
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"smiles": "Clc1cncc(Cl)c1Cl"
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},
{
"id": "cmisbzstj002nxvddwd6x9b0e",
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}
]
}
]
}
}