Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1nnnc1C1CCNCC1
InChiKey
BMTDIQWEYQKVCR-UHFFFAOYSA-N
Route Content Hash
642b8909d27389236e53f2a1c3fbf51daf6504e7f5798208b9ec55595475a1ac
Route Signature
eba9489242202365b9fc918a2161d99cb3692ac2309c0226a67918a49d5f71b2
Synthesis route with 3 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a6z014t7qddjnacbki0",
"signature": "eba9489242202365b9fc918a2161d99cb3692ac2309c0226a67918a49d5f71b2",
"contentHash": "642b8909d27389236e53f2a1c3fbf51daf6504e7f5798208b9ec55595475a1ac",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a6z014s7qddkugfmtan",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08897",
"moleculeId": "yd2smlh19sei00erm0tawg4o",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "yd2smlh19sei00erm0tawg4o",
"inchikey": "BMTDIQWEYQKVCR-UHFFFAOYSA-N",
"smiles": "Cn1nnnc1C1CCNCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a70014u7qddewjbta4d",
"routeId": "cmisc0a6z014t7qddjnacbki0",
"moleculeId": "yd2smlh19sei00erm0tawg4o",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08748435B2;0381;1467081\",\"rsmi\":\"c1ccc(C[N:10]2[CH2:9][CH2:8][CH:7]([c:6]3[n:2]([CH3:1])[n:3][n:4][n:5]3)[CH2:12][CH2:11]2)cc1>CCO.O.O.[Pd+2]>[CH3:1][n:2]1[n:3][n:4][n:5][c:6]1[CH:7]1[CH2:8][CH2:9][NH:10][CH2:11][CH2:12]1\"}",
"molecule": {
"id": "yd2smlh19sei00erm0tawg4o",
"inchikey": "BMTDIQWEYQKVCR-UHFFFAOYSA-N",
"smiles": "Cn1nnnc1C1CCNCC1"
},
"children": [
{
"id": "cmisc0a70014v7qddh4th1ryj",
"routeId": "cmisc0a6z014t7qddjnacbki0",
"moleculeId": "ka3lojpa78bphtq9haoacqvl",
"parentId": "cmisc0a70014u7qddewjbta4d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08748435B2;0379;1467080\",\"rsmi\":\"C[Si](C)(C)[N:5]=[N+:3]=[N-:4].O=[C:6]([NH:2][CH3:1])[CH:7]1[CH2:8][CH2:9][N:10]([CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[CH2:18][CH2:19]1>ClCCl.ClP(Cl)(Cl)(Cl)Cl>[CH3:1][n:2]1[n:3][n:4][n:5][c:6]1[CH:7]1[CH2:8][CH2:9][N:10]([CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[CH2:18][CH2:19]1\"}",
"molecule": {
"id": "ka3lojpa78bphtq9haoacqvl",
"inchikey": "CKTRUVVRZBAHOY-UHFFFAOYSA-N",
"smiles": "Cn1nnnc1C1CCN(Cc2ccccc2)CC1"
},
"children": [
{
"id": "cmisc0a70014w7qddvlvmkmom",
"routeId": "cmisc0a6z014t7qddjnacbki0",
"moleculeId": "igihzlsrelznckhgq70ayek2",
"parentId": "cmisc0a70014v7qddh4th1ryj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08748435B2;0377;1467079\",\"rsmi\":\"O[C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][N:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16][CH2:17]1.[CH3:1][NH2:2]>C1CCOC1.CCN=C=NCCCN(C)C.CN(C)C=O.O=C(O)O.On1nnc2ccccc21.[Na+]>[CH3:1][NH:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][N:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16][CH2:17]1\"}",
"molecule": {
"id": "igihzlsrelznckhgq70ayek2",
"inchikey": "MKQRPOKJNOOUIN-UHFFFAOYSA-N",
"smiles": "CNC(=O)C1CCN(Cc2ccccc2)CC1"
},
"children": [
{
"id": "cmisc0a70014y7qddkzrlvrh1",
"routeId": "cmisc0a6z014t7qddjnacbki0",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc0a70014w7qddvlvmkmom",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
},
{
"id": "cmisc0a71014z7qddhly0fzt3",
"routeId": "cmisc0a6z014t7qddjnacbki0",
"moleculeId": "dtf7nh095emerhfj1l27arkl",
"parentId": "cmisc0a70014w7qddvlvmkmom",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dtf7nh095emerhfj1l27arkl",
"inchikey": "ZMVSVQMWFTZSJQ-UHFFFAOYSA-N",
"smiles": "O=C(O)C1CCN(Cc2ccccc2)CC1"
},
"children": []
}
]
},
{
"id": "cmisc0a70014x7qddap2ads2s",
"routeId": "cmisc0a6z014t7qddjnacbki0",
"moleculeId": "rexa319bfgu6pllvn6kd0sic",
"parentId": "cmisc0a70014v7qddh4th1ryj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rexa319bfgu6pllvn6kd0sic",
"inchikey": "SEDZOYHHAIAQIW-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)N=[N+]=[N-]"
},
"children": []
}
]
}
]
}
}