Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)Nc1cc(N)ccc1OC1CCCCC1
InChiKey
QUBXPWBAQDXJIV-UHFFFAOYSA-N
Route Signature
bdde3ece24851ab0500f4fb33741bed2980ebc2b7d1af57fa9d7971a04ec2c0f
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_06ae04ee041843bb40dc1f82",
"signature": "bdde3ece24851ab0500f4fb33741bed2980ebc2b7d1af57fa9d7971a04ec2c0f",
"contentHash": "f941ea7f0d4899b339263e6402748a3dcff797ddaeb855a11367eadb63be988b",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_80cf920d19ea8f10eada4c19",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09680",
"moleculeId": "sa_5a40d0a742f74bfc1d577c9d",
"smiles": "CS(=O)(=O)Nc1cc(N)ccc1OC1CCCCC1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_5a40d0a742f74bfc1d577c9d",
"inchikey": "QUBXPWBAQDXJIV-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cc(N)ccc1OC1CCCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16666",
"routeId": "sa_06ae04ee041843bb40dc1f82",
"moleculeId": "sa_5a40d0a742f74bfc1d577c9d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_5a40d0a742f74bfc1d577c9d",
"inchikey": "QUBXPWBAQDXJIV-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cc(N)ccc1OC1CCCCC1"
},
"smiles": "CS(=O)(=O)Nc1cc(N)ccc1OC1CCCCC1",
"reactionStepId": "sa_c358d6afb7ca27ee98208b17",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05374764;;306419\",\"rsmi\":\"O=[N+:18]([O-])[c:17]1[cH:16][cH:15][c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:19]1>CCOC(C)=O.O.Cl.[Fe].N>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16][c:17]([NH2:18])[cH:19]1\"},\"mapped_reaction_smiles\":\"O=[N+:18]([O-])[c:17]1[cH:16][cH:15][c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:19]1>CCOC(C)=O.O.Cl.[Fe].N>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16][c:17]([NH2:18])[cH:19]1\"}",
"reactionStep": {
"id": "sa_c358d6afb7ca27ee98208b17",
"reactionHash": "fe5b3b6764b1cd223e0fab50b4c91946d6ce086d38a863ad53259eb904f2cb26"
},
"children": [
{
"id": "16667",
"routeId": "sa_06ae04ee041843bb40dc1f82",
"moleculeId": "sa_5ed13758e282bff227b6a4d8",
"parentId": "16666",
"isLeaf": false,
"molecule": {
"id": "sa_5ed13758e282bff227b6a4d8",
"inchikey": "NVWRBCDYXGZLAT-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cc([N+](=O)[O-])ccc1OC1CCCCC1"
},
"smiles": "CS(=O)(=O)Nc1cc([N+](=O)[O-])ccc1OC1CCCCC1",
"reactionStepId": "sa_7c3c39bdad915fd5823ba535",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05374764;;306416\",\"rsmi\":\"F[c:7]1[c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:21][c:17]([N+:18](=[O:19])[O-:20])[cH:16][cH:15]1.[OH:8][CH:9]1[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]1>>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16][c:17]([N+:18](=[O:19])[O-:20])[cH:21]1\"},\"mapped_reaction_smiles\":\"F[c:7]1[c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:21][c:17]([N+:18](=[O:19])[O-:20])[cH:16][cH:15]1.[OH:8][CH:9]1[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]1>>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16][c:17]([N+:18](=[O:19])[O-:20])[cH:21]1\"}",
"reactionStep": {
"id": "sa_7c3c39bdad915fd5823ba535",
"reactionHash": "f458ea61c8fb0f0ab6de68ed50c31f338b86087c59e9e8c4809fd35d80cf71da"
},
"children": [
{
"id": "16668",
"routeId": "sa_06ae04ee041843bb40dc1f82",
"moleculeId": "sa_244dc2a3521f0faf876842f5",
"parentId": "16667",
"isLeaf": true,
"molecule": {
"id": "sa_244dc2a3521f0faf876842f5",
"inchikey": "HPXRVTGHNJAIIH-UHFFFAOYSA-N",
"smiles": "OC1CCCCC1"
},
"smiles": "OC1CCCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16669",
"routeId": "sa_06ae04ee041843bb40dc1f82",
"moleculeId": "sa_48140653f72655f327bb11ea",
"parentId": "16667",
"isLeaf": false,
"molecule": {
"id": "sa_48140653f72655f327bb11ea",
"inchikey": "UDWKPLLNAQEMPI-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cc([N+](=O)[O-])ccc1F"
},
"smiles": "CS(=O)(=O)Nc1cc([N+](=O)[O-])ccc1F",
"reactionStepId": "sa_18f3859252ed860e36df4b15",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05374764;;306417\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[NH2:5][c:6]1[c:7]([F:8])[cH:9][cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15]1>O.c1ccncc1>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([F:8])[cH:9][cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15]1\"},\"mapped_reaction_smiles\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[NH2:5][c:6]1[c:7]([F:8])[cH:9][cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15]1>O.c1ccncc1>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([F:8])[cH:9][cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15]1\"}",
"reactionStep": {
"id": "sa_18f3859252ed860e36df4b15",
"reactionHash": "00330e3f9d4b54b15b1e6ccc488dcabc8b420dc9029249b3fdbbb057131a8f1e"
},
"children": [
{
"id": "16670",
"routeId": "sa_06ae04ee041843bb40dc1f82",
"moleculeId": "sa_d299d164c594773fcf733dca",
"parentId": "16669",
"isLeaf": true,
"molecule": {
"id": "sa_d299d164c594773fcf733dca",
"inchikey": "KJVBJICWGQIMOZ-UHFFFAOYSA-N",
"smiles": "Nc1cc([N+](=O)[O-])ccc1F"
},
"smiles": "Nc1cc([N+](=O)[O-])ccc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16671",
"routeId": "sa_06ae04ee041843bb40dc1f82",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "16669",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}