Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)CN(Cc1ccc(S(C)(=O)=O)cc1Cl)C1CCN(C(=O)OC(C)(C)C)CC1
InChiKey
BUQNKOSRAMWIJB-UHFFFAOYSA-N
Route Signature
fdd72e95244db6440761c89e85f0d7aa009a99624d103f123753a3e104c23108
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_de7db7b01efae74e016cd0fd",
"signature": "fdd72e95244db6440761c89e85f0d7aa009a99624d103f123753a3e104c23108",
"contentHash": "b943eeb516aa37db4ead452dffe3b0db80064011047033b8544fedb2e23401f4",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_315942c697e25e1b8f177e4a",
"benchmarkSetId": "7390a9c2522b1c81605e80a42a8de7c7ad9a5797d028633b54904bc78f091bb8",
"targetId": "n5-09511",
"moleculeId": "sa_f72fe10f09b8341f7f86b122",
"smiles": "CC(C)CN(Cc1ccc(S(C)(=O)=O)cc1Cl)C1CCN(C(=O)OC(C)(C)C)CC1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_f72fe10f09b8341f7f86b122",
"inchikey": "BUQNKOSRAMWIJB-UHFFFAOYSA-N",
"smiles": "CC(C)CN(Cc1ccc(S(C)(=O)=O)cc1Cl)C1CCN(C(=O)OC(C)(C)C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "3318",
"routeId": "sa_de7db7b01efae74e016cd0fd",
"moleculeId": "sa_f72fe10f09b8341f7f86b122",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f72fe10f09b8341f7f86b122",
"inchikey": "BUQNKOSRAMWIJB-UHFFFAOYSA-N",
"smiles": "CC(C)CN(Cc1ccc(S(C)(=O)=O)cc1Cl)C1CCN(C(=O)OC(C)(C)C)CC1"
},
"smiles": "CC(C)CN(Cc1ccc(S(C)(=O)=O)cc1Cl)C1CCN(C(=O)OC(C)(C)C)CC1",
"reactionStepId": "sa_270a4ff9c238d000ac0ae7a4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060079554A1;0701;340530\",\"rsmi\":\"O=[CH:6][c:7]1[c:8]([Cl:9])[cH:10][c:11]([S:12]([CH3:13])(=[O:14])=[O:15])[cH:16][cH:17]1.[CH3:1][CH:2]([CH3:3])[CH2:4][NH:5][CH:18]1[CH2:19][CH2:20][N:21]([C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[CH2:29][CH2:30]1>C1CCOC1.CC(=O)OB(OC(C)=O)OC(C)=O.[Na+]>[CH3:1][CH:2]([CH3:3])[CH2:4][N:5]([CH2:6][c:7]1[c:8]([Cl:9])[cH:10][c:11]([S:12]([CH3:13])(=[O:14])=[O:15])[cH:16][cH:17]1)[CH:18]1[CH2:19][CH2:20][N:21]([C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[CH2:29][CH2:30]1\"},\"mapped_reaction_smiles\":\"O=[CH:6][c:7]1[c:8]([Cl:9])[cH:10][c:11]([S:12]([CH3:13])(=[O:14])=[O:15])[cH:16][cH:17]1.[CH3:1][CH:2]([CH3:3])[CH2:4][NH:5][CH:18]1[CH2:19][CH2:20][N:21]([C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[CH2:29][CH2:30]1>C1CCOC1.CC(=O)OB(OC(C)=O)OC(C)=O.[Na+]>[CH3:1][CH:2]([CH3:3])[CH2:4][N:5]([CH2:6][c:7]1[c:8]([Cl:9])[cH:10][c:11]([S:12]([CH3:13])(=[O:14])=[O:15])[cH:16][cH:17]1)[CH:18]1[CH2:19][CH2:20][N:21]([C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[CH2:29][CH2:30]1\"}",
"reactionStep": {
"id": "sa_270a4ff9c238d000ac0ae7a4",
"reactionHash": "ceafe4e7ce8c39a02a5ea14cffe50e79e38686a226cb2b61a4a7491b991b1dfe"
},
"children": [
{
"id": "3319",
"routeId": "sa_de7db7b01efae74e016cd0fd",
"moleculeId": "sa_46a8f63c28975831e18d2731",
"parentId": "3318",
"isLeaf": false,
"molecule": {
"id": "sa_46a8f63c28975831e18d2731",
"inchikey": "FSZMGEPPBLUUFS-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(C=O)c(Cl)c1"
},
"smiles": "CS(=O)(=O)c1ccc(C=O)c(Cl)c1",
"reactionStepId": "sa_96655b82071ffa8d3e9ac24f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060079554A1;0700;340529\",\"rsmi\":\"F[c:5]1[cH:6][c:7]([Cl:8])[c:9]([CH:10]=[O:11])[cH:12][cH:13]1.[CH3:1][S:2](=[O:3])[OH:4]>CS(C)=O.[Na+]>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([Cl:8])[c:9]([CH:10]=[O:11])[cH:12][cH:13]1\"},\"mapped_reaction_smiles\":\"F[c:5]1[cH:6][c:7]([Cl:8])[c:9]([CH:10]=[O:11])[cH:12][cH:13]1.[CH3:1][S:2](=[O:3])[OH:4]>CS(C)=O.[Na+]>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([Cl:8])[c:9]([CH:10]=[O:11])[cH:12][cH:13]1\"}",
"reactionStep": {
"id": "sa_96655b82071ffa8d3e9ac24f",
"reactionHash": "0a9f00719a83407923fb61c7c5d23cd08f38ba3e3c972cb4b8a808385a0f4a80"
},
"children": [
{
"id": "3320",
"routeId": "sa_de7db7b01efae74e016cd0fd",
"moleculeId": "sa_575e8906d23395c35310549d",
"parentId": "3319",
"isLeaf": true,
"molecule": {
"id": "sa_575e8906d23395c35310549d",
"inchikey": "KMQWNQKESAHDKD-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(F)cc1Cl"
},
"smiles": "O=Cc1ccc(F)cc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3321",
"routeId": "sa_de7db7b01efae74e016cd0fd",
"moleculeId": "sa_2c4dee9e5ccf2ea2fc6cebf6",
"parentId": "3319",
"isLeaf": true,
"molecule": {
"id": "sa_2c4dee9e5ccf2ea2fc6cebf6",
"inchikey": "XNEFVTBPCXGIRX-UHFFFAOYSA-N",
"smiles": "CS(=O)O"
},
"smiles": "CS(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3322",
"routeId": "sa_de7db7b01efae74e016cd0fd",
"moleculeId": "sa_5751fe9d2c91206b18771e25",
"parentId": "3318",
"isLeaf": false,
"molecule": {
"id": "sa_5751fe9d2c91206b18771e25",
"inchikey": "XTHUDKQRZVVDNY-UHFFFAOYSA-N",
"smiles": "CC(C)CNC1CCN(C(=O)OC(C)(C)C)CC1"
},
"smiles": "CC(C)CNC1CCN(C(=O)OC(C)(C)C)CC1",
"reactionStepId": "sa_6c4a0bb3a79587360e2d4a89",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060079554A1;0342;340493\",\"rsmi\":\"O=[C:6]1[CH2:7][CH2:8][N:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[CH2:17][CH2:18]1.[CH3:1][CH:2]([CH3:3])[CH2:4][NH2:5]>CCO.[H][H].[Pd]>[CH3:1][CH:2]([CH3:3])[CH2:4][NH:5][CH:6]1[CH2:7][CH2:8][N:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[CH2:17][CH2:18]1\"},\"mapped_reaction_smiles\":\"O=[C:6]1[CH2:7][CH2:8][N:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[CH2:17][CH2:18]1.[CH3:1][CH:2]([CH3:3])[CH2:4][NH2:5]>CCO.[H][H].[Pd]>[CH3:1][CH:2]([CH3:3])[CH2:4][NH:5][CH:6]1[CH2:7][CH2:8][N:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[CH2:17][CH2:18]1\"}",
"reactionStep": {
"id": "sa_6c4a0bb3a79587360e2d4a89",
"reactionHash": "e905be344a059c504abc39ada173338533ed5aa3c46ffb2fea4807d53f0554fd"
},
"children": [
{
"id": "3323",
"routeId": "sa_de7db7b01efae74e016cd0fd",
"moleculeId": "sa_7c48bb9f07df84f8b9fd5ad9",
"parentId": "3322",
"isLeaf": true,
"molecule": {
"id": "sa_7c48bb9f07df84f8b9fd5ad9",
"inchikey": "KDSNLYIMUZNERS-UHFFFAOYSA-N",
"smiles": "CC(C)CN"
},
"smiles": "CC(C)CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3324",
"routeId": "sa_de7db7b01efae74e016cd0fd",
"moleculeId": "sa_806e424090667321a5b9727c",
"parentId": "3322",
"isLeaf": true,
"molecule": {
"id": "sa_806e424090667321a5b9727c",
"inchikey": "ROUYFJUVMYHXFJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(=O)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(=O)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}