Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)OCc1nc2cnc(Br)cc2n1C(C)(C)COC(C)=O
InChiKey
XDMFBJUSPTVFMI-UHFFFAOYSA-N
Route Content Hash
99dc7272c6a0bd2582795a3556f578502eb1c7347abf7afdfcb6c06e0e96e36c
Route Signature
c0a4092129404cf99fb183eb4bf2f15ef2fc64fc55e451f3362974ae40c2e81d
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt1t00wnxvdds2rums2n",
"signature": "c0a4092129404cf99fb183eb4bf2f15ef2fc64fc55e451f3362974ae40c2e81d",
"contentHash": "99dc7272c6a0bd2582795a3556f578502eb1c7347abf7afdfcb6c06e0e96e36c",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzt1t00wmxvddv40vnben",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-077/190",
"moleculeId": "p3cd9lxcsviioawqm0su4zti",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "p3cd9lxcsviioawqm0su4zti",
"inchikey": "XDMFBJUSPTVFMI-UHFFFAOYSA-N",
"smiles": "CC(=O)OCc1nc2cnc(Br)cc2n1C(C)(C)COC(C)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt1u00woxvdds619d1ls",
"routeId": "cmisbzt1t00wnxvdds2rums2n",
"moleculeId": "p3cd9lxcsviioawqm0su4zti",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "p3cd9lxcsviioawqm0su4zti",
"inchikey": "XDMFBJUSPTVFMI-UHFFFAOYSA-N",
"smiles": "CC(=O)OCc1nc2cnc(Br)cc2n1C(C)(C)COC(C)=O"
},
"children": [
{
"id": "cmisbzt1u00wpxvddkhu5bf4f",
"routeId": "cmisbzt1t00wnxvdds2rums2n",
"moleculeId": "u8li37orws2id005w9pcnz7p",
"parentId": "cmisbzt1u00woxvdds619d1ls",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "u8li37orws2id005w9pcnz7p",
"inchikey": "GVAMYWLSZIALSP-UHFFFAOYSA-N",
"smiles": "CC(=O)OCC(=O)Nc1cnc(Br)cc1NC(C)(C)COC(C)=O"
},
"children": [
{
"id": "cmisbzt1v00wqxvddfr15o0mu",
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"moleculeId": "re2pcvmfdtwwuu3s9bkk8rvp",
"parentId": "cmisbzt1u00wpxvddkhu5bf4f",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "re2pcvmfdtwwuu3s9bkk8rvp",
"inchikey": "HZDNNJABYXNPPV-UHFFFAOYSA-N",
"smiles": "CC(=O)OCC(=O)Cl"
},
"children": []
},
{
"id": "cmisbzt1v00wrxvddjewz97jp",
"routeId": "cmisbzt1t00wnxvdds2rums2n",
"moleculeId": "s35bf952ex8kcy3goxoll9gb",
"parentId": "cmisbzt1u00wpxvddkhu5bf4f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "s35bf952ex8kcy3goxoll9gb",
"inchikey": "LXVALBGUYDEBSA-UHFFFAOYSA-N",
"smiles": "CC(=O)OCC(C)(C)Nc1cc(Br)ncc1N"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{}",
"molecule": {
"id": "gccpu41qh1v5y1xutc91tujc",
"inchikey": "GEMOKQBMHIRYRJ-UHFFFAOYSA-N",
"smiles": "CC(=O)OCC(C)(C)Nc1cc(Br)ncc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisbzt1v00wtxvdd2addniy4",
"routeId": "cmisbzt1t00wnxvdds2rums2n",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisbzt1v00wsxvddcc0e5zpy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"children": []
},
{
"id": "cmisbzt1v00wuxvddff4axp5u",
"routeId": "cmisbzt1t00wnxvdds2rums2n",
"moleculeId": "lt7xcy68mwqinnkkcb4wmgdd",
"parentId": "cmisbzt1v00wsxvddcc0e5zpy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "KLULTPVBMPCMTM-UHFFFAOYSA-N",
"smiles": "CC(C)(CO)Nc1cc(Br)ncc1[N+](=O)[O-]"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "CBTVGIZVANVGBH-UHFFFAOYSA-N",
"smiles": "CC(C)(N)CO"
},
"children": []
},
{
"id": "cmisbzt1v00wwxvdd77yzk6nr",
"routeId": "cmisbzt1t00wnxvdds2rums2n",
"moleculeId": "slounw2q657q2cyz8aouemui",
"parentId": "cmisbzt1v00wuxvddff4axp5u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "slounw2q657q2cyz8aouemui",
"inchikey": "RZZGFCFQBVRQSX-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnc(Br)cc1Br"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}