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 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc000501ao19dd7o7wd6t4",
"signature": "aa0ec3695f10f78dc93120afff30b00cc4715940e62bbb314e9810ee6852479f",
"contentHash": "bea9c97c64e04305673b6b8b20bd4043c9dd95cb257adc73e2be34378edf3463",
"length": 3,
"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": "cmisc000601ap19dd78ou7wvq",
"routeId": "cmisc000501ao19dd7o7wd6t4",
"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": "cmisc000601aq19dd5i0327r0",
"routeId": "cmisc000501ao19dd7o7wd6t4",
"moleculeId": "qn0sfhj5few2q6p4nvgl7ky6",
"parentId": "cmisc000601ap19dd78ou7wvq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qn0sfhj5few2q6p4nvgl7ky6",
"inchikey": "GEYOCULIXLDCMW-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1N"
},
"children": []
},
{
"id": "cmisc000601ar19dd0ufh8x8d",
"routeId": "cmisc000501ao19dd7o7wd6t4",
"moleculeId": "r26a4l26t0oqrman32dpaqq7",
"parentId": "cmisc000601ap19dd78ou7wvq",
"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": "cmisc000601as19ddavq4pt5i",
"routeId": "cmisc000501ao19dd7o7wd6t4",
"moleculeId": "u9fesk7tggrj35ltoni0z21i",
"parentId": "cmisc000601ar19dd0ufh8x8d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100222318A1;0587;937870\",\"rsmi\":\"O=C1CCC(=O)N1[Br:8].[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][cH:7][cH:9][n:10][c:11]1[NH2:12]>CC#N>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7]([Br:8])[cH:9][n:10][c:11]1[NH2:12]\"}",
"molecule": {
"id": "u9fesk7tggrj35ltoni0z21i",
"inchikey": "CNXSIRHOIFRMOB-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nc(Br)cnc1N"
},
"children": [
{
"id": "cmisc000601at19ddirnzfjlb",
"routeId": "cmisc000501ao19dd7o7wd6t4",
"moleculeId": "tmctwmh0dslgjxa3npenaibu",
"parentId": "cmisc000601as19ddavq4pt5i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tmctwmh0dslgjxa3npenaibu",
"inchikey": "INCSQLZZXBPATR-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nccnc1N"
},
"children": []
},
{
"id": "cmisc000601au19ddyjdjg3xm",
"routeId": "cmisc000501ao19dd7o7wd6t4",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc000601as19ddavq4pt5i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
}
]
}
}