Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1ccc2ncc(C(=O)OCn3ccnc3)c(Nc3ccc(OC)cc3)c2c1
InChiKey
MNBRHRREABFESC-UHFFFAOYSA-N
Route Content Hash
ae0d3e53254fce74bc526c3785ec61891c222348f7e50d48b53dfedae22d764c
Route Signature
c959a43e085ad760f8697340f7342e269e6d4015499710ff6c2c6611de8def86
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt4v0197xvddqdmr4iq5",
"signature": "c959a43e085ad760f8697340f7342e269e6d4015499710ff6c2c6611de8def86",
"contentHash": "ae0d3e53254fce74bc526c3785ec61891c222348f7e50d48b53dfedae22d764c",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzt4v0196xvddh4dne7c5",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-106/190",
"moleculeId": "d2vxnp5ly61964b8myr1hz8k",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "d2vxnp5ly61964b8myr1hz8k",
"inchikey": "MNBRHRREABFESC-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccc2ncc(C(=O)OCn3ccnc3)c(Nc3ccc(OC)cc3)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt4v0198xvdd5o7aekan",
"routeId": "cmisbzt4v0197xvddqdmr4iq5",
"moleculeId": "d2vxnp5ly61964b8myr1hz8k",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "d2vxnp5ly61964b8myr1hz8k",
"inchikey": "MNBRHRREABFESC-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccc2ncc(C(=O)OCn3ccnc3)c(Nc3ccc(OC)cc3)c2c1"
},
"children": [
{
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"moleculeId": "k16ham8vh8g2qxhjqjwa7ti0",
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"inchikey": "TYORCOLIIIUMSE-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccc2ncc(C(=O)O)c(Nc3ccc(OC)cc3)c2c1"
},
"children": [
{
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"moleculeId": "ihrcfja518orxp1xm182n4ga",
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"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"inchikey": "KBAWZQZAIPSCPM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc2ccc(C(=O)NC)cc2c1Nc1ccc(OC)cc1"
},
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{
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"isLeaf": true,
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"molecule": {
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"smiles": "C1CCC2=NCCCN2CC1"
},
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},
{
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"molecule": {
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"inchikey": "WYURNTSHIVDZCO-UHFFFAOYSA-N",
"smiles": "C1CCOC1"
},
"children": []
},
{
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"moleculeId": "mnsrwh87oradplmbtevdzxj2",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "UIMLMBPTVVZKIU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(OC)cc1"
},
"children": [
{
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"smiles": "CCOC(=O)c1cnc2ccc(Br)cc2c1Cl"
},
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},
{
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"molecule": {
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"inchikey": "BHAAPTBBJKJZER-UHFFFAOYSA-N",
"smiles": "COc1ccc(N)cc1"
},
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}
]
}
]
}
]
},
{
"id": "cmisbzt4w019axvddavugq0dn",
"routeId": "cmisbzt4v0197xvddqdmr4iq5",
"moleculeId": "gl8ym4p04ub0e1i8b2bppe4w",
"parentId": "cmisbzt4v0198xvdd5o7aekan",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "XPPVBKJELBDMMR-UHFFFAOYSA-N",
"smiles": "OCn1ccnc1"
},
"children": []
}
]
}
}