Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1nc(-c2cncc(S(C)(=O)=O)c2)c2cnc(N)nc21
InChiKey
QLOVUNBVJWNVGD-UHFFFAOYSA-N
Route Signature
2e4824126c1b41da46221fe44b7cfe1194a068974c1bc26297cc2275fbd56a08
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_664e1a8281adb755fbfda720",
"signature": "2e4824126c1b41da46221fe44b7cfe1194a068974c1bc26297cc2275fbd56a08",
"contentHash": "61c059df982810f08a77983fa2f5f4e3c947da9565b3d6ff1de533563588902d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_b5ddd4fc6206c1254a53a303",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09890",
"moleculeId": "sa_002ba7f94140c9e8a8c88d8b",
"smiles": "Cn1nc(-c2cncc(S(C)(=O)=O)c2)c2cnc(N)nc21",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_002ba7f94140c9e8a8c88d8b",
"inchikey": "QLOVUNBVJWNVGD-UHFFFAOYSA-N",
"smiles": "Cn1nc(-c2cncc(S(C)(=O)=O)c2)c2cnc(N)nc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16731",
"routeId": "sa_664e1a8281adb755fbfda720",
"moleculeId": "sa_002ba7f94140c9e8a8c88d8b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_002ba7f94140c9e8a8c88d8b",
"inchikey": "QLOVUNBVJWNVGD-UHFFFAOYSA-N",
"smiles": "Cn1nc(-c2cncc(S(C)(=O)=O)c2)c2cnc(N)nc21"
},
"smiles": "Cn1nc(-c2cncc(S(C)(=O)=O)c2)c2cnc(N)nc21",
"reactionStepId": "sa_5339831738f766a2218b2950",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140235632A1;0425;1567713\",\"rsmi\":\"Br[c:4]1[n:3][n:2]([CH3:1])[c:21]2[c:15]1[cH:16][n:17][c:18]([NH2:19])[n:20]2.OB(O)[c:5]1[cH:6][c:7]([S:8]([CH3:9])(=[O:10])=[O:11])[cH:12][n:13][cH:14]1>C1COCCO1.CCOCC.Cl[Pd]Cl.O.O=C(O)O.[Fe+2].[Na+].[Na+]>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][c:7]([S:8]([CH3:9])(=[O:10])=[O:11])[cH:12][n:13][cH:14]2)[c:15]2[cH:16][n:17][c:18]([NH2:19])[n:20][c:21]12\"},\"mapped_reaction_smiles\":\"Br[c:4]1[n:3][n:2]([CH3:1])[c:21]2[c:15]1[cH:16][n:17][c:18]([NH2:19])[n:20]2.OB(O)[c:5]1[cH:6][c:7]([S:8]([CH3:9])(=[O:10])=[O:11])[cH:12][n:13][cH:14]1>C1COCCO1.CCOCC.Cl[Pd]Cl.O.O=C(O)O.[Fe+2].[Na+].[Na+]>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][c:7]([S:8]([CH3:9])(=[O:10])=[O:11])[cH:12][n:13][cH:14]2)[c:15]2[cH:16][n:17][c:18]([NH2:19])[n:20][c:21]12\"}",
"reactionStep": {
"id": "sa_5339831738f766a2218b2950",
"reactionHash": "03017993a86e98bb86a6c2cc6ad0b268f76594253fdcc53ac3a97546d9938573"
},
"children": [
{
"id": "16732",
"routeId": "sa_664e1a8281adb755fbfda720",
"moleculeId": "sa_78f3bb833793a59b105a168f",
"parentId": "16731",
"isLeaf": false,
"molecule": {
"id": "sa_78f3bb833793a59b105a168f",
"inchikey": "KLPIXDZOKPAZKO-UHFFFAOYSA-N",
"smiles": "Cn1nc(Br)c2cnc(N)nc21"
},
"smiles": "Cn1nc(Br)c2cnc(N)nc21",
"reactionStepId": "sa_774bb56202182c70c43ddd8c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140235632A1;0432;1567717\",\"rsmi\":\"CS(=O)(=O)[c:9]1[n:8][cH:7][c:6]2[c:4]([Br:5])[n:3][n:2]([CH3:1])[c:12]2[n:11]1.[NH3:10]>C1COCCO1>[CH3:1][n:2]1[n:3][c:4]([Br:5])[c:6]2[cH:7][n:8][c:9]([NH2:10])[n:11][c:12]12\"},\"mapped_reaction_smiles\":\"CS(=O)(=O)[c:9]1[n:8][cH:7][c:6]2[c:4]([Br:5])[n:3][n:2]([CH3:1])[c:12]2[n:11]1.[NH3:10]>C1COCCO1>[CH3:1][n:2]1[n:3][c:4]([Br:5])[c:6]2[cH:7][n:8][c:9]([NH2:10])[n:11][c:12]12\"}",
"reactionStep": {
"id": "sa_774bb56202182c70c43ddd8c",
"reactionHash": "efb4afec8b15966595c452c03279004ba2baaf4271328202b08f2edc37a94576"
},
"children": [
{
"id": "16733",
"routeId": "sa_664e1a8281adb755fbfda720",
"moleculeId": "sa_655c64149d273702de927afe",
"parentId": "16732",
"isLeaf": true,
"molecule": {
"id": "sa_655c64149d273702de927afe",
"inchikey": "FSVIOUDTEDWINL-UHFFFAOYSA-N",
"smiles": "Cn1nc(Br)c2cnc(S(C)(=O)=O)nc21"
},
"smiles": "Cn1nc(Br)c2cnc(S(C)(=O)=O)nc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16734",
"routeId": "sa_664e1a8281adb755fbfda720",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "16732",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16735",
"routeId": "sa_664e1a8281adb755fbfda720",
"moleculeId": "sa_6f5ba24b8d35058e04e97d2c",
"parentId": "16731",
"isLeaf": true,
"molecule": {
"id": "sa_6f5ba24b8d35058e04e97d2c",
"inchikey": "YGXNPQDXWDCWET-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1cncc(B(O)O)c1"
},
"smiles": "CS(=O)(=O)c1cncc(B(O)O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}