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 Content Hash
0789b6e28c21003328eed977369d0644b878f6ca520f2911431db942dfd2c99b
Route Signature
df8d687498028af541681d71a1c9a0e2ffaecc7ed6e2d978bdd5f2802590c4cb
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwpy006uzfddycq9ind6",
"signature": "df8d687498028af541681d71a1c9a0e2ffaecc7ed6e2d978bdd5f2802590c4cb",
"contentHash": "0789b6e28c21003328eed977369d0644b878f6ca520f2911431db942dfd2c99b",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwpy006tzfddinndnhm9",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-09511",
"moleculeId": "cl2k8cg414ldojb56zu78vzc",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "cl2k8cg414ldojb56zu78vzc",
"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": 1
},
"rootNode": {
"id": "cmisbzwpz006vzfddjau0mncx",
"routeId": "cmisbzwpy006uzfddycq9ind6",
"moleculeId": "cl2k8cg414ldojb56zu78vzc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "cl2k8cg414ldojb56zu78vzc",
"inchikey": "BUQNKOSRAMWIJB-UHFFFAOYSA-N",
"smiles": "CC(C)CN(Cc1ccc(S(C)(=O)=O)cc1Cl)C1CCN(C(=O)OC(C)(C)C)CC1"
},
"children": [
{
"id": "cmisbzwpz006wzfddz93tpq09",
"routeId": "cmisbzwpy006uzfddycq9ind6",
"moleculeId": "okpfvwnww3whtr7fecqjpq52",
"parentId": "cmisbzwpz006vzfddjau0mncx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "okpfvwnww3whtr7fecqjpq52",
"inchikey": "XTHUDKQRZVVDNY-UHFFFAOYSA-N",
"smiles": "CC(C)CNC1CCN(C(=O)OC(C)(C)C)CC1"
},
"children": [
{
"id": "cmisbzwpz006yzfdduddfqwh5",
"routeId": "cmisbzwpy006uzfddycq9ind6",
"moleculeId": "tg4wct363kt2a9sqmp9ecixu",
"parentId": "cmisbzwpz006wzfddz93tpq09",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tg4wct363kt2a9sqmp9ecixu",
"inchikey": "ROUYFJUVMYHXFJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(=O)CC1"
},
"children": []
},
{
"id": "cmisbzwq0006zzfddoy0ivo3g",
"routeId": "cmisbzwpy006uzfddycq9ind6",
"moleculeId": "ler9qk53ocwco7wrz7845ks5",
"parentId": "cmisbzwpz006wzfddz93tpq09",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ler9qk53ocwco7wrz7845ks5",
"inchikey": "KDSNLYIMUZNERS-UHFFFAOYSA-N",
"smiles": "CC(C)CN"
},
"children": []
}
]
},
{
"id": "cmisbzwpz006xzfdd1qv6zvpw",
"routeId": "cmisbzwpy006uzfddycq9ind6",
"moleculeId": "vagf221wm4umxhwbv4hl4aj4",
"parentId": "cmisbzwpz006vzfddjau0mncx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "vagf221wm4umxhwbv4hl4aj4",
"inchikey": "FSZMGEPPBLUUFS-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(C=O)c(Cl)c1"
},
"children": [
{
"id": "cmisbzwq00070zfddsbct31c0",
"routeId": "cmisbzwpy006uzfddycq9ind6",
"moleculeId": "jr9biiaf2ecrsjl2bs6r5ccw",
"parentId": "cmisbzwpz006xzfdd1qv6zvpw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jr9biiaf2ecrsjl2bs6r5ccw",
"inchikey": "XNEFVTBPCXGIRX-UHFFFAOYSA-N",
"smiles": "CS(=O)O"
},
"children": []
},
{
"id": "cmisbzwq00071zfddbc0392r7",
"routeId": "cmisbzwpy006uzfddycq9ind6",
"moleculeId": "uhlzde57wxup4az65g11pb95",
"parentId": "cmisbzwpz006xzfdd1qv6zvpw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uhlzde57wxup4az65g11pb95",
"inchikey": "KMQWNQKESAHDKD-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(F)cc1Cl"
},
"children": []
}
]
}
]
}
}