Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCC(C#N)(c2ncccc2Br)CC1
InChiKey
QEAAPUNMNUIJAZ-UHFFFAOYSA-N
Route Signature
5fab5e3ea7effd8bf0475be71eceb3fef0d0ab8eb51fe137d406bf07a37bb52b
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_0758f619c5f4e416267df4a4",
"signature": "5fab5e3ea7effd8bf0475be71eceb3fef0d0ab8eb51fe137d406bf07a37bb52b",
"contentHash": "5baee8a9c8473df12976f30a70aebfe0db89a372bf5bc5cac14e5a1589050824",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_eb8ce9588b8de3a1de1f7744",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-05330",
"moleculeId": "sa_094b5af3d94bfceb14fd8211",
"smiles": "CC(C)(C)OC(=O)N1CCC(C#N)(c2ncccc2Br)CC1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_094b5af3d94bfceb14fd8211",
"inchikey": "QEAAPUNMNUIJAZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C#N)(c2ncccc2Br)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "2737",
"routeId": "sa_0758f619c5f4e416267df4a4",
"moleculeId": "sa_094b5af3d94bfceb14fd8211",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_094b5af3d94bfceb14fd8211",
"inchikey": "QEAAPUNMNUIJAZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C#N)(c2ncccc2Br)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(C#N)(c2ncccc2Br)CC1",
"reactionStepId": "sa_caebb6dc6d6911a4bd65bd7a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100222355A1;0202;937125\",\"rsmi\":\"Cl[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:22][CH2:21]Cl.[CH2:11]([C:12]#[N:13])[c:14]1[n:15][cH:16][cH:17][cH:18][c:19]1[Br:20]>CS(C)=O.ClCCl.[HH].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([C:12]#[N:13])([c:14]2[n:15][cH:16][cH:17][cH:18][c:19]2[Br:20])[CH2:21][CH2:22]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:22][CH2:21]Cl.[CH2:11]([C:12]#[N:13])[c:14]1[n:15][cH:16][cH:17][cH:18][c:19]1[Br:20]>CS(C)=O.ClCCl.[HH].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([C:12]#[N:13])([c:14]2[n:15][cH:16][cH:17][cH:18][c:19]2[Br:20])[CH2:21][CH2:22]1\"}",
"reactionStep": {
"id": "sa_caebb6dc6d6911a4bd65bd7a",
"reactionHash": "727107c08c66323075eab64ab2a8181d73ab6d4482a19abcc6e3caf5a734d371"
},
"children": [
{
"id": "2738",
"routeId": "sa_0758f619c5f4e416267df4a4",
"moleculeId": "sa_d9131efd904839d23845e4f5",
"parentId": "2737",
"isLeaf": false,
"molecule": {
"id": "sa_d9131efd904839d23845e4f5",
"inchikey": "FQZLNQAUUMSUHT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N(CCCl)CCCl"
},
"smiles": "CC(C)(C)OC(=O)N(CCCl)CCCl",
"reactionStepId": "sa_0c49395888d40be7274d5665",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100222355A1;0194;937121\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:8]([CH2:9][CH2:10][Cl:11])[CH2:12][CH2:13][Cl:14]>C1CCOC1.CCN(CC)CC.ClCCl.Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]([CH2:9][CH2:10][Cl:11])[CH2:12][CH2:13][Cl:14]\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:8]([CH2:9][CH2:10][Cl:11])[CH2:12][CH2:13][Cl:14]>C1CCOC1.CCN(CC)CC.ClCCl.Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]([CH2:9][CH2:10][Cl:11])[CH2:12][CH2:13][Cl:14]\"}",
"reactionStep": {
"id": "sa_0c49395888d40be7274d5665",
"reactionHash": "8ab4df384279b719eeecc29be2c16f283f7daba0f62819afb34b600195f3c3ae"
},
"children": [
{
"id": "2739",
"routeId": "sa_0758f619c5f4e416267df4a4",
"moleculeId": "sa_b273d4d4546165bca2b249b5",
"parentId": "2738",
"isLeaf": true,
"molecule": {
"id": "sa_b273d4d4546165bca2b249b5",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2740",
"routeId": "sa_0758f619c5f4e416267df4a4",
"moleculeId": "sa_0ebfe7e2bd313e19743683d0",
"parentId": "2738",
"isLeaf": true,
"molecule": {
"id": "sa_0ebfe7e2bd313e19743683d0",
"inchikey": "TXFLGZOGNOOEFZ-UHFFFAOYSA-N",
"smiles": "ClCCNCCCl"
},
"smiles": "ClCCNCCCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "2741",
"routeId": "sa_0758f619c5f4e416267df4a4",
"moleculeId": "sa_ed2e39d7153b12cdc41fb020",
"parentId": "2737",
"isLeaf": false,
"molecule": {
"id": "sa_ed2e39d7153b12cdc41fb020",
"inchikey": "TYSWNHWAGMAOJF-UHFFFAOYSA-N",
"smiles": "N#CCc1ncccc1Br"
},
"smiles": "N#CCc1ncccc1Br",
"reactionStepId": "sa_fd8ca399ecc5e79b3a83be9a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100222355A1;0201;937124\",\"rsmi\":\"Br[CH2:3][c:4]1[n:5][cH:6][cH:7][cH:8][c:9]1[Br:10].[N:1]#[CH:2]>CCO.ClCCl.O.[Na+]>[N:1]#[C:2][CH2:3][c:4]1[n:5][cH:6][cH:7][cH:8][c:9]1[Br:10]\"},\"mapped_reaction_smiles\":\"Br[CH2:3][c:4]1[n:5][cH:6][cH:7][cH:8][c:9]1[Br:10].[N:1]#[CH:2]>CCO.ClCCl.O.[Na+]>[N:1]#[C:2][CH2:3][c:4]1[n:5][cH:6][cH:7][cH:8][c:9]1[Br:10]\"}",
"reactionStep": {
"id": "sa_fd8ca399ecc5e79b3a83be9a",
"reactionHash": "9aef422d22f891eb4ee323c6e7338491124f59797ade067a81dadc92d603246c"
},
"children": [
{
"id": "2742",
"routeId": "sa_0758f619c5f4e416267df4a4",
"moleculeId": "sa_f0025c63cd1cc3da8fad36f3",
"parentId": "2741",
"isLeaf": true,
"molecule": {
"id": "sa_f0025c63cd1cc3da8fad36f3",
"inchikey": "FVIZOBDAEIFYGH-UHFFFAOYSA-N",
"smiles": "BrCc1ncccc1Br"
},
"smiles": "BrCc1ncccc1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2743",
"routeId": "sa_0758f619c5f4e416267df4a4",
"moleculeId": "sa_5995aff3aeff665a1f3e984d",
"parentId": "2741",
"isLeaf": true,
"molecule": {
"id": "sa_5995aff3aeff665a1f3e984d",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"smiles": "C#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}