Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(CNS(=O)(=O)Cc2ccc(OCc3ccccc3)cc2)c(OC)c1
InChiKey
AZUUIMGCFYBVLC-UHFFFAOYSA-N
Route Signature
4918e443f9129ede971320bcb35396a75e7d9004296d05aa668df06edf04948c
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ce7ee44f164b34678f61cfdd",
"signature": "4918e443f9129ede971320bcb35396a75e7d9004296d05aa668df06edf04948c",
"contentHash": "d53d5e2d15759bba285fcb0f75fd36decebb3f8038d1cbbdab2c73d7aa5c8fa6",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_c030a9078f4f37a08bf1d4a2",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09359",
"moleculeId": "sa_588d1b1b887dae97077c7217",
"smiles": "COc1ccc(CNS(=O)(=O)Cc2ccc(OCc3ccccc3)cc2)c(OC)c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_588d1b1b887dae97077c7217",
"inchikey": "AZUUIMGCFYBVLC-UHFFFAOYSA-N",
"smiles": "COc1ccc(CNS(=O)(=O)Cc2ccc(OCc3ccccc3)cc2)c(OC)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16578",
"routeId": "sa_ce7ee44f164b34678f61cfdd",
"moleculeId": "sa_588d1b1b887dae97077c7217",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_588d1b1b887dae97077c7217",
"inchikey": "AZUUIMGCFYBVLC-UHFFFAOYSA-N",
"smiles": "COc1ccc(CNS(=O)(=O)Cc2ccc(OCc3ccccc3)cc2)c(OC)c1"
},
"smiles": "COc1ccc(CNS(=O)(=O)Cc2ccc(OCc3ccccc3)cc2)c(OC)c1",
"reactionStepId": "sa_54b849fcf50c07e81bf6802c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08895547B2;0291;1542697\",\"rsmi\":\"Cl[S:11](=[O:12])(=[O:13])[CH2:14][c:15]1[cH:16][cH:17][c:18]([O:19][CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28]1.[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]([CH2:9][NH2:10])[cH:29][cH:30]1>C1CCOC1.CCOC(C)=O>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]([CH2:9][NH:10][S:11](=[O:12])(=[O:13])[CH2:14][c:15]2[cH:16][cH:17][c:18]([O:19][CH2:20][c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[cH:27][cH:28]2)[cH:29][cH:30]1\"},\"mapped_reaction_smiles\":\"Cl[S:11](=[O:12])(=[O:13])[CH2:14][c:15]1[cH:16][cH:17][c:18]([O:19][CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28]1.[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]([CH2:9][NH2:10])[cH:29][cH:30]1>C1CCOC1.CCOC(C)=O>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]([CH2:9][NH:10][S:11](=[O:12])(=[O:13])[CH2:14][c:15]2[cH:16][cH:17][c:18]([O:19][CH2:20][c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[cH:27][cH:28]2)[cH:29][cH:30]1\"}",
"reactionStep": {
"id": "sa_54b849fcf50c07e81bf6802c",
"reactionHash": "7cc6d78541a4d0b443a390674ace31a02ae9a814dae33cf4bb49fbd4585949e3"
},
"children": [
{
"id": "16579",
"routeId": "sa_ce7ee44f164b34678f61cfdd",
"moleculeId": "sa_7fd85f65d63a37490f5f274c",
"parentId": "16578",
"isLeaf": false,
"molecule": {
"id": "sa_7fd85f65d63a37490f5f274c",
"inchikey": "DEXIMGHQBNCPOL-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)Cc1ccc(OCc2ccccc2)cc1"
},
"smiles": "O=S(=O)(Cl)Cc1ccc(OCc2ccccc2)cc1",
"reactionStepId": "sa_a47c4c48ff72d92131c07a80",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08895547B2;0289;1542696\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:4].O[S:2](=[O:1])(=[O:3])[CH2:5][c:6]1[cH:7][cH:8][c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1>C1CCOC1.CCOCC.CN(C)C=O.[Na+]>[O:1]=[S:2](=[O:3])([Cl:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"O=C(Cl)C(=O)[Cl:4].O[S:2](=[O:1])(=[O:3])[CH2:5][c:6]1[cH:7][cH:8][c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1>C1CCOC1.CCOCC.CN(C)C=O.[Na+]>[O:1]=[S:2](=[O:3])([Cl:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_a47c4c48ff72d92131c07a80",
"reactionHash": "9c4cff03109f3dbe9aa99bc1739eb4d4c008234ba4405c1282e5571021b9dfe3"
},
"children": [
{
"id": "16580",
"routeId": "sa_ce7ee44f164b34678f61cfdd",
"moleculeId": "sa_83e7d4ec882b44062b48ca58",
"parentId": "16579",
"isLeaf": true,
"molecule": {
"id": "sa_83e7d4ec882b44062b48ca58",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"smiles": "O=C(Cl)C(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16581",
"routeId": "sa_ce7ee44f164b34678f61cfdd",
"moleculeId": "sa_28344f017afb36cf77a1b9d2",
"parentId": "16579",
"isLeaf": true,
"molecule": {
"id": "sa_28344f017afb36cf77a1b9d2",
"inchikey": "PAMOXGLIRSWXOS-UHFFFAOYSA-N",
"smiles": "O=S(=O)(O)Cc1ccc(OCc2ccccc2)cc1"
},
"smiles": "O=S(=O)(O)Cc1ccc(OCc2ccccc2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16582",
"routeId": "sa_ce7ee44f164b34678f61cfdd",
"moleculeId": "sa_84a5e95dfba157b58b1a4268",
"parentId": "16578",
"isLeaf": true,
"molecule": {
"id": "sa_84a5e95dfba157b58b1a4268",
"inchikey": "QOWBXWFYRXSBAS-UHFFFAOYSA-N",
"smiles": "COc1ccc(CN)c(OC)c1"
},
"smiles": "COc1ccc(CN)c(OC)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}