Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H](C(=O)NCCF)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChiKey
JHPJVQBUBAAIOD-PYUWXLGESA-N
Route Signature
e82f4a4c3ba625a66dd8f422ec29eb3e19bc21cda4d2e051186b2111533dd672
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbztb3023jxvdd6v6c771w",
"signature": "e82f4a4c3ba625a66dd8f422ec29eb3e19bc21cda4d2e051186b2111533dd672",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbztb3023ixvdd7gdzf9hv",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-176/190",
"moleculeId": "ewczq5y0yyavjc94kggm97y1",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ewczq5y0yyavjc94kggm97y1",
"inchikey": "JHPJVQBUBAAIOD-PYUWXLGESA-N",
"smiles": "C[C@H](C(=O)NCCF)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbztb4023kxvddxexizuek",
"routeId": "cmisbztb3023jxvdd6v6c771w",
"moleculeId": "ewczq5y0yyavjc94kggm97y1",
"parentId": null,
"reactionStepId": "hxvuqi9yzyqnbo9w6usa3ezc",
"isLeaf": false,
"molecule": {
"id": "ewczq5y0yyavjc94kggm97y1",
"inchikey": "JHPJVQBUBAAIOD-PYUWXLGESA-N",
"smiles": "C[C@H](C(=O)NCCF)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1"
},
"reactionStep": {
"id": "hxvuqi9yzyqnbo9w6usa3ezc",
"reactionHash": "08b74c879002f4942a1fe1004e2c1bebdfc0190f02d283462536ab18cdb08815",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbztb3023jxvdd6v6c771w",
"moleculeId": "lvbtn2a2wbwnkr9ub8pegktl",
"parentId": "cmisbztb4023kxvddxexizuek",
"reactionStepId": "ml2k6unzbwbuits9j7yygfuy",
"isLeaf": false,
"molecule": {
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"inchikey": "GJZQXHCKTIUYNO-IURRXHLWSA-N",
"smiles": "C[C@H](C(=O)O)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1"
},
"reactionStep": {
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"reactionHash": "a6ed892bf5be036f74c3e72f487cf66043e22bc05f93612c9353ed411ef66437",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "l4502y3od8nrcll758un4ti9",
"parentId": "cmisbztb5023lxvdd4u9uegxf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "GDFAOVXKHJXLEI-GSVOUGTGSA-N",
"smiles": "CN[C@H](C)C(=O)O"
},
"reactionStep": null,
"children": []
},
{
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"routeId": "cmisbztb3023jxvdd6v6c771w",
"moleculeId": "x5nq01n7unsha24fh6pm5jsa",
"parentId": "cmisbztb5023lxvdd4u9uegxf",
"reactionStepId": "mc6oqfv9nza2p026dbhc3c1f",
"isLeaf": false,
"molecule": {
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"inchikey": "SMBLHONPTHWDCN-UHFFFAOYSA-N",
"smiles": "Cn1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2"
},
"reactionStep": {
"id": "mc6oqfv9nza2p026dbhc3c1f",
"reactionHash": "cc99144a9896a7b7f2f11f324d21fc32d8a215c9df1b2be0020e49d35e383acf",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "ja39pr4g289gdo5nsss0v6at",
"parentId": "cmisbztb5023oxvdd82rkulvj",
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"isLeaf": false,
"molecule": {
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"inchikey": "NRVPZIKONGGLJU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
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"isLeaf": true,
"molecule": {
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"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"reactionStep": null,
"children": []
},
{
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"isLeaf": true,
"molecule": {
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"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"reactionStep": null,
"children": []
},
{
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"moleculeId": "uh5tu4m8fqcj9gpnwdl9mb9y",
"parentId": "cmisbztb5023pxvddsgox20tr",
"reactionStepId": "hsxy2e8j3wv3a2243r1462mj",
"isLeaf": false,
"molecule": {
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"inchikey": "QWUDYFPLLCLTTJ-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc2[nH]c3c(c2c1)CC(C1CCOCC1)CC3"
},
"reactionStep": {
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"reactionHash": "98110c70e73f66817aeea194e941565d708323879ee0c17626de12b70fd116fd",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "ziw53q6cflnnvew8ptbwbz6t",
"parentId": "cmisbztb5023sxvdd4tk2dhdq",
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"isLeaf": true,
"molecule": {
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"inchikey": "PCNFLKVWBDNNOW-UHFFFAOYSA-N",
"smiles": "NNc1ccc(C(=O)O)cc1"
},
"reactionStep": null,
"children": []
},
{
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"routeId": "cmisbztb3023jxvdd6v6c771w",
"moleculeId": "atgekd48lig1hgvxh1v24vb4",
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"isLeaf": false,
"molecule": {
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"inchikey": "RVMOPOWIEXBDSP-UHFFFAOYSA-N",
"smiles": "O=C1CCC(C2CCOCC2)CC1"
},
"reactionStep": {
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"metadata": "{}"
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"children": [
{
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"smiles": "OC1CCC(C2CCOCC2)CC1"
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"metadata": "{}"
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"children": [
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}
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}
]
},
{
"id": "cmisbztb5023mxvddg9puwq9e",
"routeId": "cmisbztb3023jxvdd6v6c771w",
"moleculeId": "d96ymzuho7uafglsb67bq2d8",
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"isLeaf": true,
"molecule": {
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"smiles": "NCCF"
},
"reactionStep": null,
"children": []
}
]
}
}