Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1c(=O)c2c(-c3ccccc3)n(-c3ccccc3N)cc2n(C)c1=O
InChiKey
ZZSSERPNGCHJDT-UHFFFAOYSA-N
Route Signature
bb533f9edee846ec0c9407c5eda3ec84f395aa74253263eaad28e8c3206fb683
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_54cbd72f047c3ff2801a6f1c",
"signature": "bb533f9edee846ec0c9407c5eda3ec84f395aa74253263eaad28e8c3206fb683",
"contentHash": "954425cffbab393546c579f2200753249f5618de2276d3e14ea9332dd9d92a66",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_fa66fadbde71958979e8a3fa",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06257",
"moleculeId": "sa_eeaefa7fe0b2eb8983870969",
"smiles": "Cn1c(=O)c2c(-c3ccccc3)n(-c3ccccc3N)cc2n(C)c1=O",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_eeaefa7fe0b2eb8983870969",
"inchikey": "ZZSSERPNGCHJDT-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)c2c(-c3ccccc3)n(-c3ccccc3N)cc2n(C)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15879",
"routeId": "sa_54cbd72f047c3ff2801a6f1c",
"moleculeId": "sa_eeaefa7fe0b2eb8983870969",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_eeaefa7fe0b2eb8983870969",
"inchikey": "ZZSSERPNGCHJDT-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)c2c(-c3ccccc3)n(-c3ccccc3N)cc2n(C)c1=O"
},
"smiles": "Cn1c(=O)c2c(-c3ccccc3)n(-c3ccccc3N)cc2n(C)c1=O",
"reactionStepId": "sa_f3ae9e73ee3d793a672448e9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140080821A1;0464;1501824\",\"rsmi\":\"O=[C:6]([c:5]1[c:3](=[O:4])[n:2]([CH3:1])[c:25](=[O:26])[n:23]([CH3:24])[c:22]1[CH2:21]Br)[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[NH2:13][c:14]1[c:15]([NH2:16])[cH:17][cH:18][cH:19][cH:20]1>CCO>[CH3:1][n:2]1[c:3](=[O:4])[c:5]2[c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[n:13](-[c:14]3[c:15]([NH2:16])[cH:17][cH:18][cH:19][cH:20]3)[cH:21][c:22]2[n:23]([CH3:24])[c:25]1=[O:26]\"},\"mapped_reaction_smiles\":\"O=[C:6]([c:5]1[c:3](=[O:4])[n:2]([CH3:1])[c:25](=[O:26])[n:23]([CH3:24])[c:22]1[CH2:21]Br)[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[NH2:13][c:14]1[c:15]([NH2:16])[cH:17][cH:18][cH:19][cH:20]1>CCO>[CH3:1][n:2]1[c:3](=[O:4])[c:5]2[c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[n:13](-[c:14]3[c:15]([NH2:16])[cH:17][cH:18][cH:19][cH:20]3)[cH:21][c:22]2[n:23]([CH3:24])[c:25]1=[O:26]\"}",
"reactionStep": {
"id": "sa_f3ae9e73ee3d793a672448e9",
"reactionHash": "9baf3df0a7586afa2a35189cf39e4eb6ada0b2678d47e7fd50c62fe8d6297b9f"
},
"children": [
{
"id": "15880",
"routeId": "sa_54cbd72f047c3ff2801a6f1c",
"moleculeId": "sa_5e1934aa01b025f8dd76b0ee",
"parentId": "15879",
"isLeaf": false,
"molecule": {
"id": "sa_5e1934aa01b025f8dd76b0ee",
"inchikey": "BARUKSFSFFTJBU-UHFFFAOYSA-N",
"smiles": "Cn1c(CBr)c(C(=O)c2ccccc2)c(=O)n(C)c1=O"
},
"smiles": "Cn1c(CBr)c(C(=O)c2ccccc2)c(=O)n(C)c1=O",
"reactionStepId": "sa_5f85ba216790d6bda57b9745",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140080821A1;0450;1501820\",\"rsmi\":\"Br[Br:16].[CH3:1][n:2]1[c:3](=[O:4])[c:5]([C:6](=[O:7])[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([CH3:15])[n:17]([CH3:18])[c:19]1=[O:20]>CC(C)=O.ClC(Cl)(Cl)Cl.ClCCl>[CH3:1][n:2]1[c:3](=[O:4])[c:5]([C:6](=[O:7])[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([CH2:15][Br:16])[n:17]([CH3:18])[c:19]1=[O:20]\"},\"mapped_reaction_smiles\":\"Br[Br:16].[CH3:1][n:2]1[c:3](=[O:4])[c:5]([C:6](=[O:7])[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([CH3:15])[n:17]([CH3:18])[c:19]1=[O:20]>CC(C)=O.ClC(Cl)(Cl)Cl.ClCCl>[CH3:1][n:2]1[c:3](=[O:4])[c:5]([C:6](=[O:7])[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([CH2:15][Br:16])[n:17]([CH3:18])[c:19]1=[O:20]\"}",
"reactionStep": {
"id": "sa_5f85ba216790d6bda57b9745",
"reactionHash": "b18530cbec1a26fbead7f821953efcee847ac9e8d3795112aa5c42e4146d80a5"
},
"children": [
{
"id": "15881",
"routeId": "sa_54cbd72f047c3ff2801a6f1c",
"moleculeId": "sa_24211e89e565c162ea935f73",
"parentId": "15880",
"isLeaf": true,
"molecule": {
"id": "sa_24211e89e565c162ea935f73",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"smiles": "BrBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15882",
"routeId": "sa_54cbd72f047c3ff2801a6f1c",
"moleculeId": "sa_be91067b6ed1ed179b80108c",
"parentId": "15880",
"isLeaf": true,
"molecule": {
"id": "sa_be91067b6ed1ed179b80108c",
"inchikey": "YWUIFHYPUIILNG-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)c2ccccc2)c(=O)n(C)c(=O)n1C"
},
"smiles": "Cc1c(C(=O)c2ccccc2)c(=O)n(C)c(=O)n1C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15883",
"routeId": "sa_54cbd72f047c3ff2801a6f1c",
"moleculeId": "sa_590b79706b6449cb6aa7cc36",
"parentId": "15879",
"isLeaf": true,
"molecule": {
"id": "sa_590b79706b6449cb6aa7cc36",
"inchikey": "GEYOCULIXLDCMW-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1N"
},
"smiles": "Nc1ccccc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}