Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(COc2cc(F)ccc2[N+](=O)[O-])CO1
InChiKey
WBOZVBAYZNKBIA-UHFFFAOYSA-N
Route Signature
4802da300c437590eec8e82a09b3e9c2e3445bda1ca8099faffc45fb3bb2bb96
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_875b0731544edd42b2144a36",
"signature": "4802da300c437590eec8e82a09b3e9c2e3445bda1ca8099faffc45fb3bb2bb96",
"contentHash": "cefbaad6ebd39ba502304560f728e65cac2440b4df820e32189553ecce9a43d8",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_5d300e6a799294dccab4f5cc",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09201",
"moleculeId": "sa_d78a9cd572eabc12b1d61109",
"smiles": "CC1(COc2cc(F)ccc2[N+](=O)[O-])CO1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d78a9cd572eabc12b1d61109",
"inchikey": "WBOZVBAYZNKBIA-UHFFFAOYSA-N",
"smiles": "CC1(COc2cc(F)ccc2[N+](=O)[O-])CO1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16536",
"routeId": "sa_875b0731544edd42b2144a36",
"moleculeId": "sa_d78a9cd572eabc12b1d61109",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d78a9cd572eabc12b1d61109",
"inchikey": "WBOZVBAYZNKBIA-UHFFFAOYSA-N",
"smiles": "CC1(COc2cc(F)ccc2[N+](=O)[O-])CO1"
},
"smiles": "CC1(COc2cc(F)ccc2[N+](=O)[O-])CO1",
"reactionStepId": "sa_3bb2eb14552a4189aeb62906",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100041905A1;0131;838045\",\"rsmi\":\"O=C(O[OH:16])c1cccc(Cl)c1.[CH3:1][C:2]([CH2:3][O:4][c:5]1[c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11][c:12]([F:13])[cH:14]1)=[CH2:15]>ClCCl.[Na+].O>[CH3:1][C:2]1([CH2:3][O:4][c:5]2[c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11][c:12]([F:13])[cH:14]2)[CH2:15][O:16]1\"},\"mapped_reaction_smiles\":\"O=C(O[OH:16])c1cccc(Cl)c1.[CH3:1][C:2]([CH2:3][O:4][c:5]1[c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11][c:12]([F:13])[cH:14]1)=[CH2:15]>ClCCl.[Na+].O>[CH3:1][C:2]1([CH2:3][O:4][c:5]2[c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11][c:12]([F:13])[cH:14]2)[CH2:15][O:16]1\"}",
"reactionStep": {
"id": "sa_3bb2eb14552a4189aeb62906",
"reactionHash": "4ea1253eac67b994ab8f39ab51a5f4524f7f41ea3ec8c31fbcf90953b06923e2"
},
"children": [
{
"id": "16537",
"routeId": "sa_875b0731544edd42b2144a36",
"moleculeId": "sa_292aab804b3670e84ce954f3",
"parentId": "16536",
"isLeaf": true,
"molecule": {
"id": "sa_292aab804b3670e84ce954f3",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"smiles": "O=C(OO)c1cccc(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16538",
"routeId": "sa_875b0731544edd42b2144a36",
"moleculeId": "sa_7404d845c2e4550b37fad292",
"parentId": "16536",
"isLeaf": false,
"molecule": {
"id": "sa_7404d845c2e4550b37fad292",
"inchikey": "OLLPOHYWYALSRE-UHFFFAOYSA-N",
"smiles": "C=C(C)COc1cc(F)ccc1[N+](=O)[O-]"
},
"smiles": "C=C(C)COc1cc(F)ccc1[N+](=O)[O-]",
"reactionStepId": "sa_36db5e1551ba8e4a35c10c59",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100041905A1;0096;838035\",\"rsmi\":\"F[c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12][c:13]([F:14])[cH:15]1.[CH2:1]=[C:2]([CH3:3])[CH2:4][OH:5]>CC(C)(C)O.CCCCC.Cc1ccccc1.O.[K+]>[CH2:1]=[C:2]([CH3:3])[CH2:4][O:5][c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12][c:13]([F:14])[cH:15]1\"},\"mapped_reaction_smiles\":\"F[c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12][c:13]([F:14])[cH:15]1.[CH2:1]=[C:2]([CH3:3])[CH2:4][OH:5]>CC(C)(C)O.CCCCC.Cc1ccccc1.O.[K+]>[CH2:1]=[C:2]([CH3:3])[CH2:4][O:5][c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12][c:13]([F:14])[cH:15]1\"}",
"reactionStep": {
"id": "sa_36db5e1551ba8e4a35c10c59",
"reactionHash": "0f4dda3f71dae4ff5e2fc853f96665d343f401d0bcf4017bfbd6e24deab13adc"
},
"children": [
{
"id": "16539",
"routeId": "sa_875b0731544edd42b2144a36",
"moleculeId": "sa_ff0e755c5e545dfe90eb0727",
"parentId": "16538",
"isLeaf": true,
"molecule": {
"id": "sa_ff0e755c5e545dfe90eb0727",
"inchikey": "BYDRTKVGBRTTIT-UHFFFAOYSA-N",
"smiles": "C=C(C)CO"
},
"smiles": "C=C(C)CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16540",
"routeId": "sa_875b0731544edd42b2144a36",
"moleculeId": "sa_9b3869475d92724c48265494",
"parentId": "16538",
"isLeaf": true,
"molecule": {
"id": "sa_9b3869475d92724c48265494",
"inchikey": "RJXOVESYJFXCGI-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(F)cc1F"
},
"smiles": "O=[N+]([O-])c1ccc(F)cc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}