Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCN1C(=O)C2(CNC(=O)c3cc4c(cc32)OCO4)c2ccccc21
InChiKey
NAECDUFDXJDYAG-UHFFFAOYSA-N
Route Signature
7675015b6507b1423085ac6b9b7a565efccd2271061c8b325c1c2fab32b4ce8f
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt4x019jxvddgyhr596p",
"signature": "7675015b6507b1423085ac6b9b7a565efccd2271061c8b325c1c2fab32b4ce8f",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzt4x019ixvddtuhsezll",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-107/190",
"moleculeId": "iovohwlngpk1dccxt6fat6cq",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "iovohwlngpk1dccxt6fat6cq",
"inchikey": "NAECDUFDXJDYAG-UHFFFAOYSA-N",
"smiles": "CCCCCN1C(=O)C2(CNC(=O)c3cc4c(cc32)OCO4)c2ccccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbzt4x019jxvddgyhr596p",
"moleculeId": "iovohwlngpk1dccxt6fat6cq",
"parentId": null,
"reactionStepId": "i0nswgxg5wcdqa1spvui3dts",
"isLeaf": false,
"molecule": {
"id": "iovohwlngpk1dccxt6fat6cq",
"inchikey": "NAECDUFDXJDYAG-UHFFFAOYSA-N",
"smiles": "CCCCCN1C(=O)C2(CNC(=O)c3cc4c(cc32)OCO4)c2ccccc21"
},
"reactionStep": {
"id": "i0nswgxg5wcdqa1spvui3dts",
"reactionHash": "3ed4c9a8dc9eb5ef2913826d92a545afacf80b825d597a042d880cfa5db8896f",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzt4x019jxvddgyhr596p",
"moleculeId": "whwf6uqqqt5rejtmeaarkkr2",
"parentId": "cmisbzt4y019kxvddn48ilsig",
"reactionStepId": "sb63nehkhvnro0rbxq2y98sj",
"isLeaf": false,
"molecule": {
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"inchikey": "UGTQLKHEIQMVBY-UHFFFAOYSA-N",
"smiles": "CCCCCN1C(=O)C2(CC(=O)c3cc4c(cc32)OCO4)c2ccccc21"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
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"moleculeId": "qsbrehew0u9ivwe04ravnn4h",
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"isLeaf": false,
"molecule": {
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"inchikey": "ZWYNIVUTOLSLTD-UHFFFAOYSA-N",
"smiles": "CCCCCN1C(=O)C(CC(=O)O)(c2ccc3c(c2)OCO3)c2ccccc21"
},
"reactionStep": {
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"reactionHash": "c8ab7ce1586fc1ce40c429cd5a4192e7fc7d22f6e9965e677f1293c5e1fd4143",
"template": null,
"metadata": "{}"
},
"children": [
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"isLeaf": false,
"molecule": {
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"smiles": "CCCCCN1C(=O)C(CC(=O)OC)(c2ccc3c(c2)OCO3)c2ccccc21"
},
"reactionStep": {
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"metadata": "{}"
},
"children": [
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"isLeaf": false,
"molecule": {
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"inchikey": "PWXPBRRUHDWZQV-UHFFFAOYSA-N",
"smiles": "CCCCCN1C(=O)C(c2ccc3c(c2)OCO3)c2ccccc21"
},
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"metadata": "{}"
},
"children": [
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"molecule": {
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"inchikey": "OMQQRJJVQCYFKS-UHFFFAOYSA-N",
"smiles": "O=C1N(CCC2CC2)c2ccccc2C1(O)c1cc2c(cc1O)OCO2"
},
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"template": null,
"metadata": "{}"
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"molecule": {
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"smiles": "O=C1C(=O)N(CCC2CC2)c2ccccc21"
},
"reactionStep": null,
"children": []
},
{
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"moleculeId": "qbwmgawglq7b4paj43ohrikd",
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"isLeaf": true,
"molecule": {
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"inchikey": "LUSZGTFNYDARNI-UHFFFAOYSA-N",
"smiles": "Oc1ccc2c(c1)OCO2"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt4z019qxvddviegk9xr",
"routeId": "cmisbzt4x019jxvddgyhr596p",
"moleculeId": "uahxkgyifeepsggk4g6ncj96",
"parentId": "cmisbzt4y019oxvdd9x228u6j",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "YDCHPLOFQATIDS-UHFFFAOYSA-N",
"smiles": "COC(=O)CBr"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
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"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisbzt4y019kxvddn48ilsig",
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"isLeaf": true,
"molecule": {
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"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"reactionStep": null,
"children": []
}
]
}
}