Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc2ncnc(N3CCc4c(N5CCOCC5)cccc43)c2cc1OC
InChiKey
ZUAGUKODAVBCLP-UHFFFAOYSA-N
Route Content Hash
3ed2994c49ef8fdb45d849b23505d5942fc7453ac21310671e65bdedb0d07065
Route Signature
2464307689bbeae64e076d86208a06646491b951368d4d55617cfe619a7343f3
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ctj00hda8ddq3boujgr",
"signature": "7278cc7f9421ad7b1ef4f46b70bb386102f1cb0b4d4d13cb57e524331802abf6",
"contentHash": "77437415813e0017002c78d06393096d1b25355b0254a525861b6c40c0eb710e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0ctj00haa8ddrxn2e6sc",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04637",
"moleculeId": "g9yt9t5229mbuelay0lks1eo",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "g9yt9t5229mbuelay0lks1eo",
"inchikey": "ZUAGUKODAVBCLP-UHFFFAOYSA-N",
"smiles": "COc1cc2ncnc(N3CCc4c(N5CCOCC5)cccc43)c2cc1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0ctk00hea8dd6bj72z8u",
"routeId": "cmisc0ctj00hda8ddq3boujgr",
"moleculeId": "g9yt9t5229mbuelay0lks1eo",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070265258A1;0238;517896\",\"rsmi\":\"Br[c:19]1[c:18]2[c:29]([cH:28][cH:27][cH:26]1)[N:15]([c:14]1[c:8]3[cH:7][c:4]([O:5][CH3:6])[c:3]([O:2][CH3:1])[cH:10][c:9]3[n:11][cH:12][n:13]1)[CH2:16][CH2:17]2.[NH:20]1[CH2:21][CH2:22][O:23][CH2:24][CH2:25]1>CC(C)(C)O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Na+].[Pd].[Pd]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8]2[c:9]([cH:10]1)[n:11][cH:12][n:13][c:14]2[N:15]1[CH2:16][CH2:17][c:18]2[c:19]([N:20]3[CH2:21][CH2:22][O:23][CH2:24][CH2:25]3)[cH:26][cH:27][cH:28][c:29]21\"}",
"molecule": {
"id": "g9yt9t5229mbuelay0lks1eo",
"inchikey": "ZUAGUKODAVBCLP-UHFFFAOYSA-N",
"smiles": "COc1cc2ncnc(N3CCc4c(N5CCOCC5)cccc43)c2cc1OC"
},
"children": [
{
"id": "cmisc0ctk00hfa8ddsqpqeli3",
"routeId": "cmisc0ctj00hda8ddq3boujgr",
"moleculeId": "np4o8yh4scy7x9gcx1qgjoz6",
"parentId": "cmisc0ctk00hea8dd6bj72z8u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "np4o8yh4scy7x9gcx1qgjoz6",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"children": []
},
{
"id": "cmisc0ctk00hga8dd531tr7p5",
"routeId": "cmisc0ctj00hda8ddq3boujgr",
"moleculeId": "aujtd1eqg0swenne22vvt8fy",
"parentId": "cmisc0ctk00hea8dd6bj72z8u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070265258A1;0237;517895\",\"rsmi\":\"Cl[c:14]1[c:8]2[cH:7][c:4]([O:5][CH3:6])[c:3]([O:2][CH3:1])[cH:10][c:9]2[n:11][cH:12][n:13]1.[NH:15]1[CH2:16][CH2:17][c:18]2[c:19]([Br:20])[cH:21][cH:22][cH:23][c:24]21>CC(=O)N(C)C.O.O=C(O)O.I.[K+].[K+].[Na+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8]2[c:9]([cH:10]1)[n:11][cH:12][n:13][c:14]2[N:15]1[CH2:16][CH2:17][c:18]2[c:19]([Br:20])[cH:21][cH:22][cH:23][c:24]21\"}",
"molecule": {
"id": "aujtd1eqg0swenne22vvt8fy",
"inchikey": "KCONVQBKDYQMOF-UHFFFAOYSA-N",
"smiles": "COc1cc2ncnc(N3CCc4c(Br)cccc43)c2cc1OC"
},
"children": [
{
"id": "cmisc0ctk00hha8ddnlj9r0ga",
"routeId": "cmisc0ctj00hda8ddq3boujgr",
"moleculeId": "gkc4hu8hwgewgg4beh3bvq4n",
"parentId": "cmisc0ctk00hga8dd531tr7p5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gkc4hu8hwgewgg4beh3bvq4n",
"inchikey": "YCJCSDSXVHEBRU-UHFFFAOYSA-N",
"smiles": "Brc1cccc2c1CCN2"
},
"children": []
},
{
"id": "cmisc0ctk00hia8ddgfu24sis",
"routeId": "cmisc0ctj00hda8ddq3boujgr",
"moleculeId": "nldewipcrf5jm2yikwkbxxc5",
"parentId": "cmisc0ctk00hga8dd531tr7p5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nldewipcrf5jm2yikwkbxxc5",
"inchikey": "LLLHRNQLGUOJHP-UHFFFAOYSA-N",
"smiles": "COc1cc2ncnc(Cl)c2cc1OC"
},
"children": []
}
]
}
]
}
}