Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(C=O)cc([N+](=O)[O-])c1
InChiKey
XZFQLZGPDRXXHV-UHFFFAOYSA-N
Route Signature
1430a2c119a053e0537c8296a27d2d268422a3016168e318904ba6c111613e22
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ed3eec9417b04916f4ece1f9",
"signature": "1430a2c119a053e0537c8296a27d2d268422a3016168e318904ba6c111613e22",
"contentHash": "87e6547d3403cc28d161a0248c1df99f4353df30fa22adfc8ab7e657b6aa7856",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_ab898485e85a0540f2c0a751",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08142",
"moleculeId": "sa_895d727d5a6c359ce8e0fceb",
"smiles": "COc1cc(C=O)cc([N+](=O)[O-])c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_895d727d5a6c359ce8e0fceb",
"inchikey": "XZFQLZGPDRXXHV-UHFFFAOYSA-N",
"smiles": "COc1cc(C=O)cc([N+](=O)[O-])c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "8508",
"routeId": "sa_ed3eec9417b04916f4ece1f9",
"moleculeId": "sa_895d727d5a6c359ce8e0fceb",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_895d727d5a6c359ce8e0fceb",
"inchikey": "XZFQLZGPDRXXHV-UHFFFAOYSA-N",
"smiles": "COc1cc(C=O)cc([N+](=O)[O-])c1"
},
"smiles": "COc1cc(C=O)cc([N+](=O)[O-])c1",
"reactionStepId": "sa_f446051635626da23e3d1676",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150166543A1;0139;1706145\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][c:5]([N+:6](=[O:7])[O-:8])[cH:9][c:10]([CH2:11][OH:12])[cH:13]1>ClCCl.O=[Cr](=O)(O)O[Cr](=O)(=O)O.c1ccncc1.c1ccncc1>[CH3:1][O:2][c:3]1[cH:4][c:5]([N+:6](=[O:7])[O-:8])[cH:9][c:10]([CH:11]=[O:12])[cH:13]1\"},\"mapped_reaction_smiles\":\"[CH3:1][O:2][c:3]1[cH:4][c:5]([N+:6](=[O:7])[O-:8])[cH:9][c:10]([CH2:11][OH:12])[cH:13]1>ClCCl.O=[Cr](=O)(O)O[Cr](=O)(=O)O.c1ccncc1.c1ccncc1>[CH3:1][O:2][c:3]1[cH:4][c:5]([N+:6](=[O:7])[O-:8])[cH:9][c:10]([CH:11]=[O:12])[cH:13]1\"}",
"reactionStep": {
"id": "sa_f446051635626da23e3d1676",
"reactionHash": "3fd8f82665554d1a76a9740ada40ad3933ac83bb50c2d9e3a90844ab8c47fef0"
},
"children": [
{
"id": "8509",
"routeId": "sa_ed3eec9417b04916f4ece1f9",
"moleculeId": "sa_40e5b2fccca3a5e284f61ca0",
"parentId": "8508",
"isLeaf": false,
"molecule": {
"id": "sa_40e5b2fccca3a5e284f61ca0",
"inchikey": "YHVWSNFJLXOVCZ-UHFFFAOYSA-N",
"smiles": "COc1cc(CO)cc([N+](=O)[O-])c1"
},
"smiles": "COc1cc(CO)cc([N+](=O)[O-])c1",
"reactionStepId": "sa_e7250b11982f5a6830d6b20f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150166543A1;0138;1706144\",\"rsmi\":\"O=[C:11]([c:10]1[cH:9][c:5]([N+:6](=[O:7])[O-:8])[cH:4][c:3]([O:2][CH3:1])[cH:13]1)[OH:12]>B.C1CCOC1.C1CCOC1>[CH3:1][O:2][c:3]1[cH:4][c:5]([N+:6](=[O:7])[O-:8])[cH:9][c:10]([CH2:11][OH:12])[cH:13]1\"},\"mapped_reaction_smiles\":\"O=[C:11]([c:10]1[cH:9][c:5]([N+:6](=[O:7])[O-:8])[cH:4][c:3]([O:2][CH3:1])[cH:13]1)[OH:12]>B.C1CCOC1.C1CCOC1>[CH3:1][O:2][c:3]1[cH:4][c:5]([N+:6](=[O:7])[O-:8])[cH:9][c:10]([CH2:11][OH:12])[cH:13]1\"}",
"reactionStep": {
"id": "sa_e7250b11982f5a6830d6b20f",
"reactionHash": "53850b3f520b90eca40410a3f2bf8deed5c92e3d186c56b425385e9f1dbc5faf"
},
"children": [
{
"id": "8510",
"routeId": "sa_ed3eec9417b04916f4ece1f9",
"moleculeId": "sa_dace2eb17d5cb8762fbd0c2f",
"parentId": "8509",
"isLeaf": false,
"molecule": {
"id": "sa_dace2eb17d5cb8762fbd0c2f",
"inchikey": "QXIIPLXNJAJOMR-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)O)cc([N+](=O)[O-])c1"
},
"smiles": "COc1cc(C(=O)O)cc([N+](=O)[O-])c1",
"reactionStepId": "sa_c3707ead705e3124b75076ef",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150166543A1;0137;1706143\",\"rsmi\":\"O=[N+]([O-])[c:3]1[cH:4][c:5]([N+:6](=[O:7])[O-:8])[cH:9][c:10]([C:11](=[O:12])[OH:13])[cH:14]1.[CH3:1][OH:2]>O.O=S(=O)(O)O.[Li]CCCC>[CH3:1][O:2][c:3]1[cH:4][c:5]([N+:6](=[O:7])[O-:8])[cH:9][c:10]([C:11](=[O:12])[OH:13])[cH:14]1\"},\"mapped_reaction_smiles\":\"O=[N+]([O-])[c:3]1[cH:4][c:5]([N+:6](=[O:7])[O-:8])[cH:9][c:10]([C:11](=[O:12])[OH:13])[cH:14]1.[CH3:1][OH:2]>O.O=S(=O)(O)O.[Li]CCCC>[CH3:1][O:2][c:3]1[cH:4][c:5]([N+:6](=[O:7])[O-:8])[cH:9][c:10]([C:11](=[O:12])[OH:13])[cH:14]1\"}",
"reactionStep": {
"id": "sa_c3707ead705e3124b75076ef",
"reactionHash": "0478728142122bfd9ab80757e5c061ccd05c3109b7c83ce1e88107ba5ef12577"
},
"children": [
{
"id": "8511",
"routeId": "sa_ed3eec9417b04916f4ece1f9",
"moleculeId": "sa_061a3efbe4d30c2cc87d48e7",
"parentId": "8510",
"isLeaf": true,
"molecule": {
"id": "sa_061a3efbe4d30c2cc87d48e7",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"smiles": "CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8512",
"routeId": "sa_ed3eec9417b04916f4ece1f9",
"moleculeId": "sa_2eab2331cda8d28cbadea643",
"parentId": "8510",
"isLeaf": true,
"molecule": {
"id": "sa_2eab2331cda8d28cbadea643",
"inchikey": "VYWYYJYRVSBHJQ-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1"
},
"smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}