Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(OCCCS(C)(=O)=O)ccc1N
InChiKey
WGRXXVJBRWLNAN-UHFFFAOYSA-N
Route Signature
28ad7d26ee6bcaa3b32eee680343b719a3fc516408024302745be3a7c8f64e23
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ft000okboddpu74ok99",
"signature": "acbd96f92bb883a84a26710ddeec90be8a9ee75474a97ecc7d1bb1c33af11529",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0fsw00o1bodddjkfer8k",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-03169",
"moleculeId": "d3gmu1gcl825ezx99zy7t4oc",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "d3gmu1gcl825ezx99zy7t4oc",
"inchikey": "WGRXXVJBRWLNAN-UHFFFAOYSA-N",
"smiles": "COc1cc(OCCCS(C)(=O)=O)ccc1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0ft000olbodd5grrbn1s",
"routeId": "cmisc0ft000okboddpu74ok99",
"moleculeId": "d3gmu1gcl825ezx99zy7t4oc",
"parentId": null,
"reactionStepId": "ormpbowg47g1jd4j9hnlgx3g",
"isLeaf": false,
"molecule": {
"id": "d3gmu1gcl825ezx99zy7t4oc",
"inchikey": "WGRXXVJBRWLNAN-UHFFFAOYSA-N",
"smiles": "COc1cc(OCCCS(C)(=O)=O)ccc1N"
},
"reactionStep": {
"id": "ormpbowg47g1jd4j9hnlgx3g",
"reactionHash": "d069343f045b1952641b4404e27b12b7d1f9447a29c479b48efa7079408af6b3",
"template": null,
"metadata": "{\"ID\":\"US20110130398A1;0707;1063577\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[cH:17][c:8]([O:9][CH2:10][CH2:11][CH2:12][S:13]([CH3:14])(=[O:15])=[O:16])[cH:7][cH:6]1>CO.[Pd]>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][S:13]([CH3:14])(=[O:15])=[O:16])[cH:17]1\"}"
},
"children": [
{
"id": "cmisc0ft000ombodd0705emf0",
"routeId": "cmisc0ft000okboddpu74ok99",
"moleculeId": "hijvsyc5ioh4t8xj4xypmt1e",
"parentId": "cmisc0ft000olbodd5grrbn1s",
"reactionStepId": "i2f9bpmsmmecu35vni4r8elf",
"isLeaf": false,
"molecule": {
"id": "hijvsyc5ioh4t8xj4xypmt1e",
"inchikey": "QEMWOHHSPHLSTP-UHFFFAOYSA-N",
"smiles": "COc1cc(OCCCS(C)(=O)=O)ccc1[N+](=O)[O-]"
},
"reactionStep": {
"id": "i2f9bpmsmmecu35vni4r8elf",
"reactionHash": "fe94f8737f04908477627ad641e51216d9b736e02ea6e64cb31b1652ed5d6d8c",
"template": null,
"metadata": "{\"ID\":\"US20110130398A1;0706;1063576\",\"rsmi\":\"CS(=O)(=O)O[CH2:12][CH2:13][CH2:14][S:15]([CH3:16])(=[O:17])=[O:18].[CH3:1][O:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][cH:9][c:10]([OH:11])[cH:19]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]([O:11][CH2:12][CH2:13][CH2:14][S:15]([CH3:16])(=[O:17])=[O:18])[cH:19]1\"}"
},
"children": [
{
"id": "cmisc0ft100onbodd6nzauaib",
"routeId": "cmisc0ft000okboddpu74ok99",
"moleculeId": "to2jrvjlurl86blt59q6wcrb",
"parentId": "cmisc0ft000ombodd0705emf0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "to2jrvjlurl86blt59q6wcrb",
"inchikey": "VDQSACYMBGQMFC-UHFFFAOYSA-N",
"smiles": "COc1cc(O)ccc1[N+](=O)[O-]"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0ft100ooboddi40zb1cb",
"routeId": "cmisc0ft000okboddpu74ok99",
"moleculeId": "cd1fispsduytx1xi9tj3rff8",
"parentId": "cmisc0ft000ombodd0705emf0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "cd1fispsduytx1xi9tj3rff8",
"inchikey": "BZQGPGKJLOOSFU-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)CCCOS(C)(=O)=O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}