Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)c1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1
InChiKey
RBNBUSRHZUMAIO-UHFFFAOYSA-N
Route Signature
1facd1dba613859c0486c8556433f60bb2b96a31573f69210f16791029200ae6
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzq0009l19ddz2vp0p7t",
"signature": "1facd1dba613859c0486c8556433f60bb2b96a31573f69210f16791029200ae6",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzq0009k19ddoqbalviy",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-06393",
"moleculeId": "sdjacdp3lmo1853i8w1jgmxz",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sdjacdp3lmo1853i8w1jgmxz",
"inchikey": "RBNBUSRHZUMAIO-UHFFFAOYSA-N",
"smiles": "CS(=O)c1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzq0009m19ddz16ucu0p",
"routeId": "cmisbzzq0009l19ddz2vp0p7t",
"moleculeId": "sdjacdp3lmo1853i8w1jgmxz",
"parentId": null,
"reactionStepId": "a8fzwsm45jlbd7jepsu4vona",
"isLeaf": false,
"molecule": {
"id": "sdjacdp3lmo1853i8w1jgmxz",
"inchikey": "RBNBUSRHZUMAIO-UHFFFAOYSA-N",
"smiles": "CS(=O)c1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1"
},
"reactionStep": {
"id": "a8fzwsm45jlbd7jepsu4vona",
"reactionHash": "415ca86698def145d0a345127752e74d6d3ad9d05e634d4c5ff59577be34355a",
"template": null,
"metadata": "{\"ID\":\"US04649150;;156771\",\"rsmi\":\"O[OH:3].[CH3:1][S:2][c:4]1[n:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]2)[cH:16][nH:17]1>CO>[CH3:1][S:2](=[O:3])[c:4]1[n:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]2)[cH:16][nH:17]1\"}"
},
"children": [
{
"id": "cmisbzzq1009n19ddywbgydfz",
"routeId": "cmisbzzq0009l19ddz2vp0p7t",
"moleculeId": "xq2n7x31k86fxl8nz24dbxe2",
"parentId": "cmisbzzq0009m19ddz16ucu0p",
"reactionStepId": "tsldr1h49yv423gelq0k5wq2",
"isLeaf": false,
"molecule": {
"id": "xq2n7x31k86fxl8nz24dbxe2",
"inchikey": "FXXUXMDXBBUECF-UHFFFAOYSA-N",
"smiles": "CSc1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1"
},
"reactionStep": {
"id": "tsldr1h49yv423gelq0k5wq2",
"reactionHash": "6cf2186d62fd0aedd75edf71d63efcb6f1da0df56527026e06b33ff33a98a79f",
"template": null,
"metadata": "{\"ID\":\"US04649150;;156768\",\"rsmi\":\"I[CH3:1].[SH:2][c:3]1[n:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]2)[cH:15][nH:16]1>CCO.[Na]>[CH3:1][S:2][c:3]1[n:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]2)[cH:15][nH:16]1\"}"
},
"children": [
{
"id": "cmisbzzq1009p19ddd739jcu5",
"routeId": "cmisbzzq0009l19ddz2vp0p7t",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisbzzq1009n19ddywbgydfz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzq1009q19ddh4ens5d3",
"routeId": "cmisbzzq0009l19ddz2vp0p7t",
"moleculeId": "q3o42tw7y1gkksseenguope5",
"parentId": "cmisbzzq1009n19ddywbgydfz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "q3o42tw7y1gkksseenguope5",
"inchikey": "VTJUTVFOBSHNSS-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(-c2cnc(S)[nH]2)cc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzzq1009o19ddxgxhx44m",
"routeId": "cmisbzzq0009l19ddz2vp0p7t",
"moleculeId": "egrkkqcilpqq2c2pmm1aqlx7",
"parentId": "cmisbzzq0009m19ddz16ucu0p",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "egrkkqcilpqq2c2pmm1aqlx7",
"inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N",
"smiles": "OO"
},
"reactionStep": null,
"children": []
}
]
}
}