Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CNc1cc(-n2ccnc2)c(F)cc1[N+](=O)[O-]
InChiKey
RZDKBTGXRSGGBD-UHFFFAOYSA-N
Route Content Hash
d66e62b4bfd5cea41be2b3eb0cdf501b2f1d1f898814ec04b569599b9792623d
Route Signature
63f22cec9c4036b6337d36c99b39cd2772b8b17d3dbc49ff578805374d3e2e09
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": "cmisbzzqw00cy19ddrk7o7px4",
"signature": "63f22cec9c4036b6337d36c99b39cd2772b8b17d3dbc49ff578805374d3e2e09",
"contentHash": "d66e62b4bfd5cea41be2b3eb0cdf501b2f1d1f898814ec04b569599b9792623d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cr0008ba8dd8qq9sqof",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-08349",
"moleculeId": "bmt3op4wuttmuvohmeu1705b",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "bmt3op4wuttmuvohmeu1705b",
"inchikey": "RZDKBTGXRSGGBD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CNc1cc(-n2ccnc2)c(F)cc1[N+](=O)[O-]"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzqw00cz19ddu9pxsox1",
"routeId": "cmisbzzqw00cy19ddrk7o7px4",
"moleculeId": "bmt3op4wuttmuvohmeu1705b",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06096743;;479304\",\"rsmi\":\"F[c:16]1[c:14]([F:15])[cH:13][c:9]([N+:10](=[O:11])[O-:12])[c:8]([NH:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:22]1.[nH:17]1[cH:18][cH:19][n:20][cH:21]1>CS(C)=O.c1ccncc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][NH:7][c:8]1[c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]([F:15])[c:16](-[n:17]2[cH:18][cH:19][n:20][cH:21]2)[cH:22]1\"}",
"molecule": {
"id": "bmt3op4wuttmuvohmeu1705b",
"inchikey": "RZDKBTGXRSGGBD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CNc1cc(-n2ccnc2)c(F)cc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisbzzqx00d019ddn0ffdw9x",
"routeId": "cmisbzzqw00cy19ddrk7o7px4",
"moleculeId": "p1hk9duf04uig01ohj5ipnyq",
"parentId": "cmisbzzqw00cz19ddu9pxsox1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06096743;;479303\",\"rsmi\":\"F[c:8]1[c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]([F:15])[c:16]([F:17])[cH:18]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][NH2:7]>C1CCOC1.CCN(CC)CC.CN(C)C=O.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][NH:7][c:8]1[c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]([F:15])[c:16]([F:17])[cH:18]1\"}",
"molecule": {
"id": "p1hk9duf04uig01ohj5ipnyq",
"inchikey": "PNKUHRGQCGTIFF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CNc1cc(F)c(F)cc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisbzzqx00d219dd6rzi3rxs",
"routeId": "cmisbzzqw00cy19ddrk7o7px4",
"moleculeId": "oiaqn1v1m18m37z0ylk16zom",
"parentId": "cmisbzzqx00d019ddn0ffdw9x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oiaqn1v1m18m37z0ylk16zom",
"inchikey": "NTNZTEQNFHNYBC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CN"
},
"children": []
},
{
"id": "cmisbzzqx00d319ddk8ojhwn3",
"routeId": "cmisbzzqw00cy19ddrk7o7px4",
"moleculeId": "xc5z0ty8x1apcx5ukg5jdpzr",
"parentId": "cmisbzzqx00d019ddn0ffdw9x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xc5z0ty8x1apcx5ukg5jdpzr",
"inchikey": "ROJNMGYMBLNTPK-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(F)c(F)cc1F"
},
"children": []
}
]
},
{
"id": "cmisbzzqx00d119ddt6ucspo7",
"routeId": "cmisbzzqw00cy19ddrk7o7px4",
"moleculeId": "z91ewzrzj43ktndnebykclh3",
"parentId": "cmisbzzqw00cz19ddu9pxsox1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z91ewzrzj43ktndnebykclh3",
"inchikey": "RAXXELZNTBOGNW-UHFFFAOYSA-N",
"smiles": "c1c[nH]cn1"
},
"children": []
}
]
}
}