Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)COCc2nc3cnc(Br)cc3n21
InChiKey
QPVXAGVMOUUOTK-UHFFFAOYSA-N
Route Content Hash
a14b8992f666844c76ef077f68559884465a92b35826a980cea1ce15eca2253d
Route Signature
3b906df84bd48aba05bac45918c2b40c624f461bcb45a78bb2db7db2c4e05e4a
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt6k01gwxvdd80f9qnz8",
"signature": "3b906df84bd48aba05bac45918c2b40c624f461bcb45a78bb2db7db2c4e05e4a",
"contentHash": "a14b8992f666844c76ef077f68559884465a92b35826a980cea1ce15eca2253d",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbzt6k01gvxvddrjt0qcmc",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-125/190",
"moleculeId": "kst47bh9bp9a5ykgt8odivn4",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "kst47bh9bp9a5ykgt8odivn4",
"inchikey": "QPVXAGVMOUUOTK-UHFFFAOYSA-N",
"smiles": "CC1(C)COCc2nc3cnc(Br)cc3n21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt6k01gxxvddnwzpqdef",
"routeId": "cmisbzt6k01gwxvdd80f9qnz8",
"moleculeId": "kst47bh9bp9a5ykgt8odivn4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "kst47bh9bp9a5ykgt8odivn4",
"inchikey": "QPVXAGVMOUUOTK-UHFFFAOYSA-N",
"smiles": "CC1(C)COCc2nc3cnc(Br)cc3n21"
},
"children": [
{
"id": "cmisbzt6k01gyxvdd1gola0c3",
"routeId": "cmisbzt6k01gwxvdd80f9qnz8",
"moleculeId": "ncdp08n2eesjkmwasnudguhl",
"parentId": "cmisbzt6k01gxxvddnwzpqdef",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ncdp08n2eesjkmwasnudguhl",
"inchikey": "INFWZHVDCIYRNY-UHFFFAOYSA-N",
"smiles": "CC(C)(CO)n1c(CO)nc2cnc(Br)cc21"
},
"children": [
{
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"moleculeId": "p3cd9lxcsviioawqm0su4zti",
"parentId": "cmisbzt6k01gyxvdd1gola0c3",
"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": "cmisbzt6l01h0xvddp3wr9k76",
"routeId": "cmisbzt6k01gwxvdd80f9qnz8",
"moleculeId": "u8li37orws2id005w9pcnz7p",
"parentId": "cmisbzt6k01gzxvddtyhxs0hg",
"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": [
{
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"moleculeId": "re2pcvmfdtwwuu3s9bkk8rvp",
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"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": "cmisbzt6l01h2xvddsqpn59l7",
"routeId": "cmisbzt6k01gwxvdd80f9qnz8",
"moleculeId": "s35bf952ex8kcy3goxoll9gb",
"parentId": "cmisbzt6l01h0xvddp3wr9k76",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "LXVALBGUYDEBSA-UHFFFAOYSA-N",
"smiles": "CC(=O)OCC(C)(C)Nc1cc(Br)ncc1N"
},
"children": [
{
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"moleculeId": "gccpu41qh1v5y1xutc91tujc",
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"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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"isLeaf": true,
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"molecule": {
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"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"children": []
},
{
"id": "cmisbzt6l01h5xvddj1jdt4x7",
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"moleculeId": "lt7xcy68mwqinnkkcb4wmgdd",
"parentId": "cmisbzt6l01h3xvdd5zbow19y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "lt7xcy68mwqinnkkcb4wmgdd",
"inchikey": "KLULTPVBMPCMTM-UHFFFAOYSA-N",
"smiles": "CC(C)(CO)Nc1cc(Br)ncc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisbzt6l01h6xvdd2i39hguh",
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"moleculeId": "o7xv62ckbsj2jxgleh27gzks",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "o7xv62ckbsj2jxgleh27gzks",
"inchikey": "CBTVGIZVANVGBH-UHFFFAOYSA-N",
"smiles": "CC(C)(N)CO"
},
"children": []
},
{
"id": "cmisbzt6l01h7xvdds5ade0eg",
"routeId": "cmisbzt6k01gwxvdd80f9qnz8",
"moleculeId": "slounw2q657q2cyz8aouemui",
"parentId": "cmisbzt6l01h5xvddj1jdt4x7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "slounw2q657q2cyz8aouemui",
"inchikey": "RZZGFCFQBVRQSX-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnc(Br)cc1Br"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
]
}
}