Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ncc(Br)nc1-c1nc2ccccc2[nH]1
InChiKey
SRFKVKHDKYNZLA-UHFFFAOYSA-N
Route Content Hash
bea9c97c64e04305673b6b8b20bd4043c9dd95cb257adc73e2be34378edf3463
Route Signature
aa0ec3695f10f78dc93120afff30b00cc4715940e62bbb314e9810ee6852479f
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cwo00t8a8ddoqd3spd6",
"signature": "9cf63ad4ee9ab43886e3d8da4fa2be8b836d70f2b55135705978785c43e91566",
"contentHash": "9f2841f69caae7b78764dd9da2f6e6ba0c78a1271b27603d7295e4326184cfce",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cwn00t5a8ddx3ctgtmz",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05671",
"moleculeId": "x3abhwewf50zybs8xrwrtins",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "x3abhwewf50zybs8xrwrtins",
"inchikey": "SRFKVKHDKYNZLA-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)nc1-c1nc2ccccc2[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0cwo00t9a8dd1imc5j4t",
"routeId": "cmisc0cwo00t8a8ddoqd3spd6",
"moleculeId": "x3abhwewf50zybs8xrwrtins",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100222318A1;0793;937878\",\"rsmi\":\"O=[C:9](O)[c:8]1[c:2]([NH2:1])[n:3][cH:4][c:5]([Br:6])[n:7]1.[NH2:10][c:11]1[c:12]([NH2:17])[cH:13][cH:14][cH:15][cH:16]1>C.CCN(CC)CC.CCOC(C)=O.CCOP(=O)(C#N)OCC.COCCOC.O>[NH2:1][c:2]1[n:3][cH:4][c:5]([Br:6])[n:7][c:8]1-[c:9]1[n:10][c:11]2[c:12]([cH:13][cH:14][cH:15][cH:16]2)[nH:17]1\"}",
"molecule": {
"id": "x3abhwewf50zybs8xrwrtins",
"inchikey": "SRFKVKHDKYNZLA-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)nc1-c1nc2ccccc2[nH]1"
},
"children": [
{
"id": "cmisc0cwo00taa8dde98i9la7",
"routeId": "cmisc0cwo00t8a8ddoqd3spd6",
"moleculeId": "qn0sfhj5few2q6p4nvgl7ky6",
"parentId": "cmisc0cwo00t9a8dd1imc5j4t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qn0sfhj5few2q6p4nvgl7ky6",
"inchikey": "GEYOCULIXLDCMW-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1N"
},
"children": []
},
{
"id": "cmisc0cwo00tba8ddxr3w0rmg",
"routeId": "cmisc0cwo00t8a8ddoqd3spd6",
"moleculeId": "r26a4l26t0oqrman32dpaqq7",
"parentId": "cmisc0cwo00t9a8dd1imc5j4t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100222318A1;0590;937871\",\"rsmi\":\"C[O:11][C:9]([c:8]1[c:2]([NH2:1])[n:3][cH:4][c:5]([Br:6])[n:7]1)=[O:10]>CO.Cl.O.[Li+].O>[NH2:1][c:2]1[n:3][cH:4][c:5]([Br:6])[n:7][c:8]1[C:9](=[O:10])[OH:11]\"}",
"molecule": {
"id": "r26a4l26t0oqrman32dpaqq7",
"inchikey": "MTNAQEKMSVDTAQ-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)nc1C(=O)O"
},
"children": [
{
"id": "cmisc0cwo00tca8dd3jujdgfy",
"routeId": "cmisc0cwo00t8a8ddoqd3spd6",
"moleculeId": "u9fesk7tggrj35ltoni0z21i",
"parentId": "cmisc0cwo00tba8ddxr3w0rmg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u9fesk7tggrj35ltoni0z21i",
"inchikey": "CNXSIRHOIFRMOB-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nc(Br)cnc1N"
},
"children": []
}
]
}
]
}
}