Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(C(C)(C)C)ccc1N
InChiKey
KKWCHQCOINWUAE-UHFFFAOYSA-N
Route Content Hash
2509e7c1198d7aad13665c060d30c2cbf6a426a38ec1ea090072014d47ff957e
Route Signature
153de36fd87d7056df07920d848ff40799be78bc15163302f2e0b194ee80637a
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": "cmisbzzzn018s19dda5gbdzmz",
"signature": "153de36fd87d7056df07920d848ff40799be78bc15163302f2e0b194ee80637a",
"contentHash": "2509e7c1198d7aad13665c060d30c2cbf6a426a38ec1ea090072014d47ff957e",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cwc00s1a8ddrpqxcqi2",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05415",
"moleculeId": "eonwponi78m3tp181qb0gvww",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "eonwponi78m3tp181qb0gvww",
"inchikey": "KKWCHQCOINWUAE-UHFFFAOYSA-N",
"smiles": "COc1cc(C(C)(C)C)ccc1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzzo018t19ddblg0zvf8",
"routeId": "cmisbzzzn018s19dda5gbdzmz",
"moleculeId": "eonwponi78m3tp181qb0gvww",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040102636A1;0156;158520\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[cH:13][c:8]([C:9]([CH3:10])([CH3:11])[CH3:12])[cH:7][cH:6]1>CO.[Pd]>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:6][cH:7][c:8]([C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13]1\"}",
"molecule": {
"id": "eonwponi78m3tp181qb0gvww",
"inchikey": "KKWCHQCOINWUAE-UHFFFAOYSA-N",
"smiles": "COc1cc(C(C)(C)C)ccc1N"
},
"children": [
{
"id": "cmisbzzzo018u19ddpb0e0i47",
"routeId": "cmisbzzzn018s19dda5gbdzmz",
"moleculeId": "pniswfjlbubvzlfeiigcpp6r",
"parentId": "cmisbzzzo018t19ddblg0zvf8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040102636A1;0155;158519\",\"rsmi\":\"I[CH3:1].[OH:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][cH:9][c:10]([C:11]([CH3:12])([CH3:13])[CH3:14])[cH:15]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][cH:9][c:10]([C:11]([CH3:12])([CH3:13])[CH3:14])[cH:15]1\"}",
"molecule": {
"id": "pniswfjlbubvzlfeiigcpp6r",
"inchikey": "BLOORJAVYLDGDT-UHFFFAOYSA-N",
"smiles": "COc1cc(C(C)(C)C)ccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisbzzzo018v19ddjyffohvi",
"routeId": "cmisbzzzn018s19dda5gbdzmz",
"moleculeId": "kaog0168a70ueqrsdvgw7pt7",
"parentId": "cmisbzzzo018u19ddpb0e0i47",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040102636A1;0154;158518\",\"rsmi\":\"O[N+:10](=[O:11])[O-:12].[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([OH:8])[cH:9][cH:13][cH:14]1>CC(=O)O>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([OH:8])[c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "kaog0168a70ueqrsdvgw7pt7",
"inchikey": "FQVUUPPMBGPBRL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc([N+](=O)[O-])c(O)c1"
},
"children": [
{
"id": "cmisbzzzo018x19dd1qpcqp25",
"routeId": "cmisbzzzn018s19dda5gbdzmz",
"moleculeId": "i4hcnkdr3qnmibmbyb6ef70g",
"parentId": "cmisbzzzo018v19ddjyffohvi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i4hcnkdr3qnmibmbyb6ef70g",
"inchikey": "CYEKUDPFXBLGHH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cccc(O)c1"
},
"children": []
},
{
"id": "cmisbzzzo018y19ddb8fw5xow",
"routeId": "cmisbzzzn018s19dda5gbdzmz",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisbzzzo018v19ddjyffohvi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
},
{
"id": "cmisbzzzo018w19ddfmnhuryu",
"routeId": "cmisbzzzn018s19dda5gbdzmz",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisbzzzo018u19ddpb0e0i47",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
}
]
}
]
}
}