Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=NOCC1CC1)c1c(F)cccc1C(F)(F)F
InChiKey
XARFYWLPWXJPAZ-UHFFFAOYSA-N
Route Content Hash
180a0397c241339e7aa19a85160cfaabd33d98fd24bac61eabe737359662ed17
Route Signature
a921e9a7affb59d935938ae4ee4766ffe64a9af716a527d2a8a726af5b1cd158
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzre00ep19dd4zynef7d",
"signature": "a921e9a7affb59d935938ae4ee4766ffe64a9af716a527d2a8a726af5b1cd158",
"contentHash": "180a0397c241339e7aa19a85160cfaabd33d98fd24bac61eabe737359662ed17",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cra0099a8ddhtcvx5k0",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09345",
"moleculeId": "x35sqsa4uq0c2r7ti48r4hs4",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "x35sqsa4uq0c2r7ti48r4hs4",
"inchikey": "XARFYWLPWXJPAZ-UHFFFAOYSA-N",
"smiles": "NC(=NOCC1CC1)c1c(F)cccc1C(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzrf00eq19dda2s8zjy5",
"routeId": "cmisbzzre00ep19dd4zynef7d",
"moleculeId": "x35sqsa4uq0c2r7ti48r4hs4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05942538;;445415\",\"rsmi\":\"Br[CH2:5][CH:6]1[CH2:7][CH2:8]1.[NH2:1][C:2](=[N:3][OH:4])[c:9]1[c:10]([F:11])[cH:12][cH:13][cH:14][c:15]1[C:16]([F:17])([F:18])[F:19]>CN(C)C=O.[HH].[Na+]>[NH2:1][C:2](=[N:3][O:4][CH2:5][CH:6]1[CH2:7][CH2:8]1)[c:9]1[c:10]([F:11])[cH:12][cH:13][cH:14][c:15]1[C:16]([F:17])([F:18])[F:19]\"}",
"molecule": {
"id": "x35sqsa4uq0c2r7ti48r4hs4",
"inchikey": "XARFYWLPWXJPAZ-UHFFFAOYSA-N",
"smiles": "NC(=NOCC1CC1)c1c(F)cccc1C(F)(F)F"
},
"children": [
{
"id": "cmisbzzrf00er19dd4m46ak7t",
"routeId": "cmisbzzre00ep19dd4zynef7d",
"moleculeId": "maz641tyst5liob4bj9aiqf7",
"parentId": "cmisbzzrf00eq19dda2s8zjy5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "maz641tyst5liob4bj9aiqf7",
"inchikey": "AEILLAXRDHDKDY-UHFFFAOYSA-N",
"smiles": "BrCC1CC1"
},
"children": []
},
{
"id": "cmisbzzrf00es19dd8lyp4q8y",
"routeId": "cmisbzzre00ep19dd4zynef7d",
"moleculeId": "jzbu2nzorau6u4ac18h3z5n4",
"parentId": "cmisbzzrf00eq19dda2s8zjy5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05942538;;445414\",\"rsmi\":\"[N:1]#[C:2][c:5]1[c:6]([F:7])[cH:8][cH:9][cH:10][c:11]1[C:12]([F:13])([F:14])[F:15].[NH2:3][OH:4]>CO.Cl.Cl.O=C(O)O.[Na+].[Na+]>[NH2:1][C:2](=[N:3][OH:4])[c:5]1[c:6]([F:7])[cH:8][cH:9][cH:10][c:11]1[C:12]([F:13])([F:14])[F:15]\"}",
"molecule": {
"id": "jzbu2nzorau6u4ac18h3z5n4",
"inchikey": "FMOHILHXPAVOMF-UHFFFAOYSA-N",
"smiles": "NC(=NO)c1c(F)cccc1C(F)(F)F"
},
"children": [
{
"id": "cmisbzzrf00et19ddk0yw33kj",
"routeId": "cmisbzzre00ep19dd4zynef7d",
"moleculeId": "sqjrxy4vp0qfk8tu0nb7tetv",
"parentId": "cmisbzzrf00es19dd8lyp4q8y",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sqjrxy4vp0qfk8tu0nb7tetv",
"inchikey": "OGQYJDHTHFAPRN-UHFFFAOYSA-N",
"smiles": "N#Cc1c(F)cccc1C(F)(F)F"
},
"children": []
},
{
"id": "cmisbzzrf00eu19dd1mq4wo8b",
"routeId": "cmisbzzre00ep19dd4zynef7d",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisbzzrf00es19dd8lyp4q8y",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
}
}