Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1c(C(=O)O)cc(Cl)c2[nH]c(C)nc12
InChiKey
DIUUUEQAILUGBX-UHFFFAOYSA-N
Route Content Hash
ae4397f761e94b6c027c506b6a40df0a19bdb529f8057f071cc95c506ad1a6a3
Route Signature
58689f025bbe8d051da60b1171268608de0b203f93e94d8735b43d4829e4e71f
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc005201sv19ddriquw95f",
"signature": "58689f025bbe8d051da60b1171268608de0b203f93e94d8735b43d4829e4e71f",
"contentHash": "ae4397f761e94b6c027c506b6a40df0a19bdb529f8057f071cc95c506ad1a6a3",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cz9013fa8ddjn95dzdx",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05550",
"moleculeId": "iic876ckz2l146n7op0tvvc6",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "iic876ckz2l146n7op0tvvc6",
"inchikey": "DIUUUEQAILUGBX-UHFFFAOYSA-N",
"smiles": "COc1c(C(=O)O)cc(Cl)c2[nH]c(C)nc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc005301sw19ddlf7eg6r0",
"routeId": "cmisc005201sv19ddriquw95f",
"moleculeId": "iic876ckz2l146n7op0tvvc6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090270435A1;0211;782215\",\"rsmi\":\"C[O:7][C:5]([c:4]1[c:3]([O:2][CH3:1])[c:12]2[c:11]([c:9]([Cl:10])[cH:8]1)[nH:16][c:14]([CH3:15])[n:13]2)=[O:6]>C1CCOC1.[Na+].O>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[OH:7])[cH:8][c:9]([Cl:10])[c:11]2[c:12]1[n:13][c:14]([CH3:15])[nH:16]2\"}",
"molecule": {
"id": "iic876ckz2l146n7op0tvvc6",
"inchikey": "DIUUUEQAILUGBX-UHFFFAOYSA-N",
"smiles": "COc1c(C(=O)O)cc(Cl)c2[nH]c(C)nc12"
},
"children": [
{
"id": "cmisc005301sx19dd6l2vh6ze",
"routeId": "cmisc005201sv19ddriquw95f",
"moleculeId": "s99xtz7vy7zu5mofr6fvr5k4",
"parentId": "cmisc005301sw19ddlf7eg6r0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090270435A1;0210;782214\",\"rsmi\":\"O=[C:12]([NH:11][c:10]1[c:9]([NH2:14])[c:6]([O:7][CH3:8])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:17][c:15]1[Cl:16])[CH3:13]>Cc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH3:8])[c:9]2[c:10]([nH:11][c:12]([CH3:13])[n:14]2)[c:15]([Cl:16])[cH:17]1\"}",
"molecule": {
"id": "s99xtz7vy7zu5mofr6fvr5k4",
"inchikey": "XIBZFHYFKUCVTF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)c2[nH]c(C)nc2c1OC"
},
"children": [
{
"id": "cmisc005301sy19ddcoju9rn5",
"routeId": "cmisc005201sv19ddriquw95f",
"moleculeId": "bva6pijct7g9i48mamvoopqz",
"parentId": "cmisc005301sx19dd6l2vh6ze",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090270435A1;0209;782213\",\"rsmi\":\"O=[N+:10]([O-])[c:9]1[c:6]([O:7][CH3:8])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:18][c:16]([Cl:17])[c:11]1[NH:12][C:13]([CH3:14])=[O:15]>CCO.O.[H][H].[Ni]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH3:8])[c:9]([NH2:10])[c:11]([NH:12][C:13]([CH3:14])=[O:15])[c:16]([Cl:17])[cH:18]1\"}",
"molecule": {
"id": "bva6pijct7g9i48mamvoopqz",
"inchikey": "VTECMRKKYXWWIS-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)c(NC(C)=O)c(N)c1OC"
},
"children": [
{
"id": "cmisc005301sz19ddolye574z",
"routeId": "cmisc005201sv19ddriquw95f",
"moleculeId": "d7c4e9x73b0nric291ly57eg",
"parentId": "cmisc005301sy19ddcoju9rn5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090270435A1;0208;782212\",\"rsmi\":\"O[N+:10](=[O:11])[O-:12].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH3:8])[cH:9][c:13]([NH:14][C:15]([CH3:16])=[O:17])[c:18]([Cl:19])[cH:20]1>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([O:7][CH3:8])[c:9]([N+:10](=[O:11])[O-:12])[c:13]([NH:14][C:15]([CH3:16])=[O:17])[c:18]([Cl:19])[cH:20]1\"}",
"molecule": {
"id": "d7c4e9x73b0nric291ly57eg",
"inchikey": "MKTWSLYICULVNP-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)c(NC(C)=O)c([N+](=O)[O-])c1OC"
},
"children": [
{
"id": "cmisc005401t019ddalspit7d",
"routeId": "cmisc005201sv19ddriquw95f",
"moleculeId": "pyxq9d87wml8n53sgt0pxbf0",
"parentId": "cmisc005301sz19ddolye574z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pyxq9d87wml8n53sgt0pxbf0",
"inchikey": "OUEXNQRVYGYGIK-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)c(NC(C)=O)cc1OC"
},
"children": []
},
{
"id": "cmisc005401t119ddk93qjb05",
"routeId": "cmisc005201sv19ddriquw95f",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc005301sz19ddolye574z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
}
]
}
]
}
}