Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)O
InChiKey
JKECAYNPJYJGDF-UHFFFAOYSA-N
Route Content Hash
f172b0990f468c986200a140897fb8e10d42cadec14194af71754989f58aca4c
Route Signature
a03e9e08d15b8b0461a1a58ec47df662e5dd1b9a830629b5eb9c4c22c4de89db
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": "cmisbzzy6013g19dd32l9hf07",
"signature": "a03e9e08d15b8b0461a1a58ec47df662e5dd1b9a830629b5eb9c4c22c4de89db",
"contentHash": "f172b0990f468c986200a140897fb8e10d42cadec14194af71754989f58aca4c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cvm00p6a8ddj7n3cd46",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05826",
"moleculeId": "y1a1rwjigcvs3lr52499d60q",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "y1a1rwjigcvs3lr52499d60q",
"inchikey": "JKECAYNPJYJGDF-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzy6013h19ddnpmpg3ho",
"routeId": "cmisbzzy6013g19dd32l9hf07",
"moleculeId": "y1a1rwjigcvs3lr52499d60q",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140128425A1;0389;1522122\",\"rsmi\":\"CC[O:6][C:4]([c:3]1[c:2]([CH3:1])[n:21][c:20]2[n:7]1[cH:8][cH:9][cH:10][c:11]2[O:12][CH2:13][CH:14]1[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]1)=[O:5]>C1COCCO1.Cl.[Na+].O>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[n:7]2[cH:8][cH:9][cH:10][c:11]([O:12][CH2:13][CH:14]3[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]3)[c:20]2[n:21]1\"}",
"molecule": {
"id": "y1a1rwjigcvs3lr52499d60q",
"inchikey": "JKECAYNPJYJGDF-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)O"
},
"children": [
{
"id": "cmisbzzy6013i19ddeuqzk0wl",
"routeId": "cmisbzzy6013g19dd32l9hf07",
"moleculeId": "ebbvmewxldu2lxwl9t1ttc6j",
"parentId": "cmisbzzy6013h19ddnpmpg3ho",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140128425A1;0384;1522121\",\"rsmi\":\"O=[C:7]([CH:6](Cl)[C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:8].[NH2:9][c:10]1[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]2)[cH:20][cH:21][cH:22][n:23]1>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]2[c:11]([O:12][CH2:13][CH:14]3[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]3)[cH:20][cH:21][cH:22][n:23]12\"}",
"molecule": {
"id": "ebbvmewxldu2lxwl9t1ttc6j",
"inchikey": "UWFCQLQHZYDYOB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C)nc2c(OCC3CCCCC3)cccn12"
},
"children": [
{
"id": "cmisbzzy7013j19dd1n6frt41",
"routeId": "cmisbzzy6013g19dd32l9hf07",
"moleculeId": "x4az15810rdumrr9oldipvd2",
"parentId": "cmisbzzy6013i19ddeuqzk0wl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x4az15810rdumrr9oldipvd2",
"inchikey": "RDULEYWUGKOCMR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cl)C(C)=O"
},
"children": []
},
{
"id": "cmisbzzy7013k19ddkqgku8du",
"routeId": "cmisbzzy6013g19dd32l9hf07",
"moleculeId": "wj05tk03ru87vya8g1wji7ip",
"parentId": "cmisbzzy6013i19ddeuqzk0wl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140128425A1;0380;1522120\",\"rsmi\":\"Br[CH2:9][CH:10]1[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]1.[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1[OH:8]>CO.O.[Na+].O>[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1[O:8][CH2:9][CH:10]1[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]1\"}",
"molecule": {
"id": "wj05tk03ru87vya8g1wji7ip",
"inchikey": "GSQLAKVHHSYJHS-UHFFFAOYSA-N",
"smiles": "Nc1ncccc1OCC1CCCCC1"
},
"children": [
{
"id": "cmisbzzy7013l19ddctklb73o",
"routeId": "cmisbzzy6013g19dd32l9hf07",
"moleculeId": "yh9q6pe6rn4yc81o8pjiuh4b",
"parentId": "cmisbzzy7013k19ddkqgku8du",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yh9q6pe6rn4yc81o8pjiuh4b",
"inchikey": "UUWSLBWDFJMSFP-UHFFFAOYSA-N",
"smiles": "BrCC1CCCCC1"
},
"children": []
},
{
"id": "cmisbzzy7013m19ddmnewvebc",
"routeId": "cmisbzzy6013g19dd32l9hf07",
"moleculeId": "md1lvesf4ols5pq11hxoeyh5",
"parentId": "cmisbzzy7013k19ddkqgku8du",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "md1lvesf4ols5pq11hxoeyh5",
"inchikey": "BMTSZVZQNMNPCT-UHFFFAOYSA-N",
"smiles": "Nc1ncccc1O"
},
"children": []
}
]
}
]
}
]
}
}