Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OCC1=Cc2cccc(OCc3ccccc3)c2CC1
InChiKey
SXEXPNGKZFKGOK-UHFFFAOYSA-N
Route Content Hash
366a668d77d48d100cd4b6bec3aa024c818804f69bf8ed01fb5db008dc518638
Route Signature
f83a400b9fb1b9c384d34f8a25550e3f5ecb8a448ab3f90d1eaf463eff4efd09
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ed02uq19ddvjid8v78",
"signature": "f83a400b9fb1b9c384d34f8a25550e3f5ecb8a448ab3f90d1eaf463eff4efd09",
"contentHash": "366a668d77d48d100cd4b6bec3aa024c818804f69bf8ed01fb5db008dc518638",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d5c01u9a8dd0ytwih0c",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00596",
"moleculeId": "gl4kmebof2nf6phzl5uv4llu",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "gl4kmebof2nf6phzl5uv4llu",
"inchikey": "SXEXPNGKZFKGOK-UHFFFAOYSA-N",
"smiles": "OCC1=Cc2cccc(OCc3ccccc3)c2CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ee02ur19dd12d4rapp",
"routeId": "cmisc00ed02uq19ddvjid8v78",
"moleculeId": "gl4kmebof2nf6phzl5uv4llu",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040102436A1;0446;157498\",\"rsmi\":\"CO[C:2](=[O:1])[C:3]1=[CH:4][c:5]2[cH:6][cH:7][cH:8][c:9]([O:10][CH2:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[c:18]2[CH2:19][CH2:20]1>CC(C)C[Al+]CC(C)C.ClCCl.[HH].[Na+].O>[OH:1][CH2:2][C:3]1=[CH:4][c:5]2[cH:6][cH:7][cH:8][c:9]([O:10][CH2:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[c:18]2[CH2:19][CH2:20]1\"}",
"molecule": {
"id": "gl4kmebof2nf6phzl5uv4llu",
"inchikey": "SXEXPNGKZFKGOK-UHFFFAOYSA-N",
"smiles": "OCC1=Cc2cccc(OCc3ccccc3)c2CC1"
},
"children": [
{
"id": "cmisc00ee02us19dd9d5qbxn6",
"routeId": "cmisc00ed02uq19ddvjid8v78",
"moleculeId": "eglcm2t367stxoqpdv9nl57y",
"parentId": "cmisc00ee02ur19dd12d4rapp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040102436A1;0443;157497\",\"rsmi\":\"O[CH:6]1[CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH2:22][CH2:21][c:20]2[c:7]1[cH:8][cH:9][cH:10][c:11]2[O:12][CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1>Cc1ccc(S(=O)(=O)Cl)cc1.c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[C:5]1=[CH:6][c:7]2[cH:8][cH:9][cH:10][c:11]([O:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[c:20]2[CH2:21][CH2:22]1\"}",
"molecule": {
"id": "eglcm2t367stxoqpdv9nl57y",
"inchikey": "DLRRSVQSSVKECU-UHFFFAOYSA-N",
"smiles": "COC(=O)C1=Cc2cccc(OCc3ccccc3)c2CC1"
},
"children": [
{
"id": "cmisc00ee02ut19ddhwusc5vt",
"routeId": "cmisc00ed02uq19ddvjid8v78",
"moleculeId": "o48ap4dzrmf4tl7vngiquqtw",
"parentId": "cmisc00ee02us19dd9d5qbxn6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040102436A1;0440;157496\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][c:8]2[c:9]([O:10][CH2:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[cH:18][cH:19][cH:20][c:21]2[C:22]1=[O:23]>CO.B.[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][c:8]2[c:9]([O:10][CH2:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[cH:18][cH:19][cH:20][c:21]2[CH:22]1[OH:23]\"}",
"molecule": {
"id": "o48ap4dzrmf4tl7vngiquqtw",
"inchikey": "XRJXEFPUSWDAQA-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCc2c(OCc3ccccc3)cccc2C1O"
},
"children": [
{
"id": "cmisc00ee02uu19ddha98zdme",
"routeId": "cmisc00ed02uq19ddvjid8v78",
"moleculeId": "q50uhibr8koii4dv69sfp4nt",
"parentId": "cmisc00ee02ut19ddhwusc5vt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040102436A1;0437;157495\",\"rsmi\":\"CO[C:3]([O:2][CH3:1])=[O:4].[CH2:5]1[CH2:6][CH2:7][c:8]2[c:9]([O:10][CH2:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[cH:18][cH:19][cH:20][c:21]2[C:22]1=[O:23]>C1COCCO1.CC(=O)O.O.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][c:8]2[c:9]([O:10][CH2:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[cH:18][cH:19][cH:20][c:21]2[C:22]1=[O:23]\"}",
"molecule": {
"id": "q50uhibr8koii4dv69sfp4nt",
"inchikey": "FLAUSWDSUBUNFY-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCc2c(OCc3ccccc3)cccc2C1=O"
},
"children": [
{
"id": "cmisc00ee02uv19ddckonm7k7",
"routeId": "cmisc00ed02uq19ddvjid8v78",
"moleculeId": "cr4ls4wsc6cevq0657xqlbmc",
"parentId": "cmisc00ee02uu19ddha98zdme",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cr4ls4wsc6cevq0657xqlbmc",
"inchikey": "IEJIGPNLZYLLBP-UHFFFAOYSA-N",
"smiles": "COC(=O)OC"
},
"children": []
},
{
"id": "cmisc00ef02uw19ddit37xh55",
"routeId": "cmisc00ed02uq19ddvjid8v78",
"moleculeId": "fbpoy423e765s08uwv07io8a",
"parentId": "cmisc00ee02uu19ddha98zdme",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040102436A1;0434;157494\",\"rsmi\":\"Br[CH2:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1.[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][c:6]2[c:7]([OH:8])[cH:16][cH:17][cH:18][c:19]21>CC#N.O=C(O)O.[K+].[K+]>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][c:6]2[c:7]([O:8][CH2:9][c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[cH:16][cH:17][cH:18][c:19]21\"}",
"molecule": {
"id": "fbpoy423e765s08uwv07io8a",
"inchikey": "MIXYKCZHTSEKKW-UHFFFAOYSA-N",
"smiles": "O=C1CCCc2c(OCc3ccccc3)cccc21"
},
"children": [
{
"id": "cmisc00ef02ux19ddl9aa8nud",
"routeId": "cmisc00ed02uq19ddvjid8v78",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisc00ef02uw19ddit37xh55",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisc00ef02uy19ddin5epffv",
"routeId": "cmisc00ed02uq19ddvjid8v78",
"moleculeId": "lsyuxl2qj9ulrke9urhcz6gd",
"parentId": "cmisc00ef02uw19ddit37xh55",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lsyuxl2qj9ulrke9urhcz6gd",
"inchikey": "YPPZCRZRQHFRBH-UHFFFAOYSA-N",
"smiles": "O=C1CCCc2c(O)cccc21"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}