Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(-c2nn(-c3ccccc3)c3c2C(c2ccccc2)C(C#N)=C(N)O3)cc1
InChiKey
APGMIYQSKPWOIM-UHFFFAOYSA-N
Route Signature
f593e77275cd3b2b8dc1ee77c83865ca7b6db73752d587aca0dc78166b134793
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b5d6dff7a238ed4797af0554",
"signature": "f593e77275cd3b2b8dc1ee77c83865ca7b6db73752d587aca0dc78166b134793",
"contentHash": "e0468664fe9df8e2f9f693d2cbb672e9b4ab8744b6557cf22e9bc26c992e8e3e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_a1150875f4270bffa1c871d2",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06119",
"moleculeId": "sa_2c21b60e230a72a169e1f41d",
"smiles": "COc1ccc(-c2nn(-c3ccccc3)c3c2C(c2ccccc2)C(C#N)=C(N)O3)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2c21b60e230a72a169e1f41d",
"inchikey": "APGMIYQSKPWOIM-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2nn(-c3ccccc3)c3c2C(c2ccccc2)C(C#N)=C(N)O3)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7922",
"routeId": "sa_b5d6dff7a238ed4797af0554",
"moleculeId": "sa_2c21b60e230a72a169e1f41d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2c21b60e230a72a169e1f41d",
"inchikey": "APGMIYQSKPWOIM-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2nn(-c3ccccc3)c3c2C(c2ccccc2)C(C#N)=C(N)O3)cc1"
},
"smiles": "COc1ccc(-c2nn(-c3ccccc3)c3c2C(c2ccccc2)C(C#N)=C(N)O3)cc1",
"reactionStepId": "sa_dc42f264340b018fbca9d91c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09353121B2;0181;1767726\",\"rsmi\":\"O=[CH:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1.[CH2:25]([C:26]#[N:27])[C:28]#[N:29].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7]2=[N:8][N:9]([c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[C:16](=[O:30])[CH2:17]2)[cH:31][cH:32]1>CCN(CC)CC.CCO>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][n:9](-[c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[c:16]3[c:17]2[CH:18]([c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[C:25]([C:26]#[N:27])=[C:28]([NH2:29])[O:30]3)[cH:31][cH:32]1\"},\"mapped_reaction_smiles\":\"O=[CH:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1.[CH2:25]([C:26]#[N:27])[C:28]#[N:29].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7]2=[N:8][N:9]([c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[C:16](=[O:30])[CH2:17]2)[cH:31][cH:32]1>CCN(CC)CC.CCO>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][n:9](-[c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[c:16]3[c:17]2[CH:18]([c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[C:25]([C:26]#[N:27])=[C:28]([NH2:29])[O:30]3)[cH:31][cH:32]1\"}",
"reactionStep": {
"id": "sa_dc42f264340b018fbca9d91c",
"reactionHash": "82df1dbde9cf9c6fb6c6bc922c9a592dec3e9e9f845a5c0cc490f52b7be6fd3e"
},
"children": [
{
"id": "7923",
"routeId": "sa_b5d6dff7a238ed4797af0554",
"moleculeId": "sa_eb0b3984850c5a37a2f69a77",
"parentId": "7922",
"isLeaf": true,
"molecule": {
"id": "sa_eb0b3984850c5a37a2f69a77",
"inchikey": "CUONGYYJJVDODC-UHFFFAOYSA-N",
"smiles": "N#CCC#N"
},
"smiles": "N#CCC#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7924",
"routeId": "sa_b5d6dff7a238ed4797af0554",
"moleculeId": "sa_f9afb938d365c9be0263c245",
"parentId": "7922",
"isLeaf": true,
"molecule": {
"id": "sa_f9afb938d365c9be0263c245",
"inchikey": "HUMNYLRZRPPJDN-UHFFFAOYSA-N",
"smiles": "O=Cc1ccccc1"
},
"smiles": "O=Cc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7925",
"routeId": "sa_b5d6dff7a238ed4797af0554",
"moleculeId": "sa_14291c885d1238dd037c1b94",
"parentId": "7922",
"isLeaf": false,
"molecule": {
"id": "sa_14291c885d1238dd037c1b94",
"inchikey": "JSJKAIQJGDEDOI-UHFFFAOYSA-N",
"smiles": "COc1ccc(C2=NN(c3ccccc3)C(=O)C2)cc1"
},
"smiles": "COc1ccc(C2=NN(c3ccccc3)C(=O)C2)cc1",
"reactionStepId": "sa_195a94d203d784507a45eae4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09353121B2;0167;1767721\",\"rsmi\":\"CCO[C:16](=[O:17])[CH2:18][C:7](=O)[c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:20][cH:19]1.[NH2:8][NH:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1>CCO>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7]2=[N:8][N:9]([c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[C:16](=[O:17])[CH2:18]2)[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"CCO[C:16](=[O:17])[CH2:18][C:7](=O)[c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:20][cH:19]1.[NH2:8][NH:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1>CCO>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7]2=[N:8][N:9]([c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[C:16](=[O:17])[CH2:18]2)[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_195a94d203d784507a45eae4",
"reactionHash": "59002d029379c7008a5fb0560f06e0c462c8cb5937be14b4ef3183cbb512e40a"
},
"children": [
{
"id": "7926",
"routeId": "sa_b5d6dff7a238ed4797af0554",
"moleculeId": "sa_1286fcc557ac1bc5fe410432",
"parentId": "7925",
"isLeaf": true,
"molecule": {
"id": "sa_1286fcc557ac1bc5fe410432",
"inchikey": "HKOOXMFOFWEVGF-UHFFFAOYSA-N",
"smiles": "NNc1ccccc1"
},
"smiles": "NNc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7927",
"routeId": "sa_b5d6dff7a238ed4797af0554",
"moleculeId": "sa_cbedc99fa18014b0f2985f9a",
"parentId": "7925",
"isLeaf": true,
"molecule": {
"id": "sa_cbedc99fa18014b0f2985f9a",
"inchikey": "KRAHENMBSVAAHD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)c1ccc(OC)cc1"
},
"smiles": "CCOC(=O)CC(=O)c1ccc(OC)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}