Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(CO)n1c(CO)nc2cnc(Br)cc21
InChiKey
INFWZHVDCIYRNY-UHFFFAOYSA-N
Route Content Hash
d771629b8cc2bb38667c8e42985dac0eec209e6ee01be93e30dfde9ebd4a9590
Route Signature
bd19e59a2a57d639b028bec7a3270b41807935b9190abf5902aac640856a7744
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt0d00q6xvddhe77qob3",
"signature": "bd19e59a2a57d639b028bec7a3270b41807935b9190abf5902aac640856a7744",
"contentHash": "d771629b8cc2bb38667c8e42985dac0eec209e6ee01be93e30dfde9ebd4a9590",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzt0d00q5xvdd6crvmwp8",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-061/190",
"moleculeId": "ncdp08n2eesjkmwasnudguhl",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ncdp08n2eesjkmwasnudguhl",
"inchikey": "INFWZHVDCIYRNY-UHFFFAOYSA-N",
"smiles": "CC(C)(CO)n1c(CO)nc2cnc(Br)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt0e00q7xvddgzomygkv",
"routeId": "cmisbzt0d00q6xvddhe77qob3",
"moleculeId": "ncdp08n2eesjkmwasnudguhl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ncdp08n2eesjkmwasnudguhl",
"inchikey": "INFWZHVDCIYRNY-UHFFFAOYSA-N",
"smiles": "CC(C)(CO)n1c(CO)nc2cnc(Br)cc21"
},
"children": [
{
"id": "cmisbzt0f00q8xvddylz43jd3",
"routeId": "cmisbzt0d00q6xvddhe77qob3",
"moleculeId": "p3cd9lxcsviioawqm0su4zti",
"parentId": "cmisbzt0e00q7xvddgzomygkv",
"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": "cmisbzt0f00q9xvddhx8o21ke",
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"moleculeId": "u8li37orws2id005w9pcnz7p",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "GVAMYWLSZIALSP-UHFFFAOYSA-N",
"smiles": "CC(=O)OCC(=O)Nc1cnc(Br)cc1NC(C)(C)COC(C)=O"
},
"children": [
{
"id": "cmisbzt0f00qaxvddn2w8kvl8",
"routeId": "cmisbzt0d00q6xvddhe77qob3",
"moleculeId": "re2pcvmfdtwwuu3s9bkk8rvp",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "re2pcvmfdtwwuu3s9bkk8rvp",
"inchikey": "HZDNNJABYXNPPV-UHFFFAOYSA-N",
"smiles": "CC(=O)OCC(=O)Cl"
},
"children": []
},
{
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"moleculeId": "s35bf952ex8kcy3goxoll9gb",
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"metadata": "{}",
"molecule": {
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"inchikey": "LXVALBGUYDEBSA-UHFFFAOYSA-N",
"smiles": "CC(=O)OCC(C)(C)Nc1cc(Br)ncc1N"
},
"children": [
{
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"routeId": "cmisbzt0d00q6xvddhe77qob3",
"moleculeId": "gccpu41qh1v5y1xutc91tujc",
"parentId": "cmisbzt0f00qbxvddqaq2pxwk",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"inchikey": "GEMOKQBMHIRYRJ-UHFFFAOYSA-N",
"smiles": "CC(=O)OCC(C)(C)Nc1cc(Br)ncc1[N+](=O)[O-]"
},
"children": [
{
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"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
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"molecule": {
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"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"children": []
},
{
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"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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"moleculeId": "o7xv62ckbsj2jxgleh27gzks",
"parentId": "cmisbzt0f00qexvdd7fthz8mr",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "CBTVGIZVANVGBH-UHFFFAOYSA-N",
"smiles": "CC(C)(N)CO"
},
"children": []
},
{
"id": "cmisbzt0g00qgxvdd77knrdup",
"routeId": "cmisbzt0d00q6xvddhe77qob3",
"moleculeId": "slounw2q657q2cyz8aouemui",
"parentId": "cmisbzt0f00qexvdd7fthz8mr",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "RZZGFCFQBVRQSX-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnc(Br)cc1Br"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
}