Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1c(N)cc(C(C)(C)C)cc1S(C)=O
InChiKey
MBUXXISIBLPAOE-UHFFFAOYSA-N
Route Signature
1bdaf4964b6ad99dfde56a706bb58e648af92d869b3c299ade79069eb987faae
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_1edbda339d7fdd51ad9b1590",
"signature": "1bdaf4964b6ad99dfde56a706bb58e648af92d869b3c299ade79069eb987faae",
"contentHash": "a24c256b1f238cd87226329a30ebbca3857b32438dc9bc8bfcf72f82326d3ef0",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_74c8a4b4ca77917ee5d1b996",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07636",
"moleculeId": "sa_0153e96a794d29d5cd0400c9",
"smiles": "COc1c(N)cc(C(C)(C)C)cc1S(C)=O",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_0153e96a794d29d5cd0400c9",
"inchikey": "MBUXXISIBLPAOE-UHFFFAOYSA-N",
"smiles": "COc1c(N)cc(C(C)(C)C)cc1S(C)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8407",
"routeId": "sa_1edbda339d7fdd51ad9b1590",
"moleculeId": "sa_0153e96a794d29d5cd0400c9",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_0153e96a794d29d5cd0400c9",
"inchikey": "MBUXXISIBLPAOE-UHFFFAOYSA-N",
"smiles": "COc1c(N)cc(C(C)(C)C)cc1S(C)=O"
},
"smiles": "COc1c(N)cc(C(C)(C)C)cc1S(C)=O",
"reactionStepId": "sa_a0943b66277868c5e766392f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08686022B2;0866;1442589\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[c:13]([S:14]([CH3:15])=[O:16])[cH:12][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:6]1>CCOC(C)=O.[H][H].O.O.[Pd+2]>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:6][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][c:13]1[S:14]([CH3:15])=[O:16]\"},\"mapped_reaction_smiles\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[c:13]([S:14]([CH3:15])=[O:16])[cH:12][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:6]1>CCOC(C)=O.[H][H].O.O.[Pd+2]>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:6][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][c:13]1[S:14]([CH3:15])=[O:16]\"}",
"reactionStep": {
"id": "sa_a0943b66277868c5e766392f",
"reactionHash": "4228d7059ac254772efc3b9ffdeb39a468f10be3e0d25c0c9d6f1e66509a4b03"
},
"children": [
{
"id": "8408",
"routeId": "sa_1edbda339d7fdd51ad9b1590",
"moleculeId": "sa_03e788bb499d3d944bde3a90",
"parentId": "8407",
"isLeaf": false,
"molecule": {
"id": "sa_03e788bb499d3d944bde3a90",
"inchikey": "ZMIQSIUCDBDZKP-UHFFFAOYSA-N",
"smiles": "COc1c([N+](=O)[O-])cc(C(C)(C)C)cc1S(C)=O"
},
"smiles": "COc1c([N+](=O)[O-])cc(C(C)(C)C)cc1S(C)=O",
"reactionStepId": "sa_11bc14cd037b506c9c93cf58",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08686022B2;0870;1442590\",\"rsmi\":\"O[OH:7].[CH3:1][O:2][c:3]1[c:4]([S:5][CH3:6])[cH:8][c:9]([C:10]([CH3:11])([CH3:12])[CH3:13])[cH:14][c:15]1[N+:16](=[O:17])[O-:18]>O.O=S(O)(O)=S.OC(C(F)(F)F)C(F)(F)F.[Na+].[Na+]>[CH3:1][O:2][c:3]1[c:4]([S:5]([CH3:6])=[O:7])[cH:8][c:9]([C:10]([CH3:11])([CH3:12])[CH3:13])[cH:14][c:15]1[N+:16](=[O:17])[O-:18]\"},\"mapped_reaction_smiles\":\"O[OH:7].[CH3:1][O:2][c:3]1[c:4]([S:5][CH3:6])[cH:8][c:9]([C:10]([CH3:11])([CH3:12])[CH3:13])[cH:14][c:15]1[N+:16](=[O:17])[O-:18]>O.O=S(O)(O)=S.OC(C(F)(F)F)C(F)(F)F.[Na+].[Na+]>[CH3:1][O:2][c:3]1[c:4]([S:5]([CH3:6])=[O:7])[cH:8][c:9]([C:10]([CH3:11])([CH3:12])[CH3:13])[cH:14][c:15]1[N+:16](=[O:17])[O-:18]\"}",
"reactionStep": {
"id": "sa_11bc14cd037b506c9c93cf58",
"reactionHash": "6c358cbd7aa82862dfd11a6ca2c0b64298bd00530dc352667a75974f7cd7e25d"
},
"children": [
{
"id": "8409",
"routeId": "sa_1edbda339d7fdd51ad9b1590",
"moleculeId": "sa_f5c59cdb8d72df5727dd04ea",
"parentId": "8408",
"isLeaf": false,
"molecule": {
"id": "sa_f5c59cdb8d72df5727dd04ea",
"inchikey": "KQHFYALGHKOVKK-UHFFFAOYSA-N",
"smiles": "COc1c(SC)cc(C(C)(C)C)cc1[N+](=O)[O-]"
},
"smiles": "COc1c(SC)cc(C(C)(C)C)cc1[N+](=O)[O-]",
"reactionStepId": "sa_fc8fb80b9f0b49b47478df22",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08686022B2;0878;1442591\",\"rsmi\":\"CS[S:5][CH3:6].N[c:4]1[c:3]([O:2][CH3:1])[c:14]([N+:15](=[O:16])[O-:17])[cH:13][c:8]([C:9]([CH3:10])([CH3:11])[CH3:12])[cH:7]1>CC#N.CC(C)CCON=O>[CH3:1][O:2][c:3]1[c:4]([S:5][CH3:6])[cH:7][c:8]([C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13][c:14]1[N+:15](=[O:16])[O-:17]\"},\"mapped_reaction_smiles\":\"CS[S:5][CH3:6].N[c:4]1[c:3]([O:2][CH3:1])[c:14]([N+:15](=[O:16])[O-:17])[cH:13][c:8]([C:9]([CH3:10])([CH3:11])[CH3:12])[cH:7]1>CC#N.CC(C)CCON=O>[CH3:1][O:2][c:3]1[c:4]([S:5][CH3:6])[cH:7][c:8]([C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13][c:14]1[N+:15](=[O:16])[O-:17]\"}",
"reactionStep": {
"id": "sa_fc8fb80b9f0b49b47478df22",
"reactionHash": "b2f0fb747e220636485a73b1127f22193f67aaed532e166cab879e6cf77d7c61"
},
"children": [
{
"id": "8410",
"routeId": "sa_1edbda339d7fdd51ad9b1590",
"moleculeId": "sa_655704d15d27583fff145e5e",
"parentId": "8409",
"isLeaf": false,
"molecule": {
"id": "sa_655704d15d27583fff145e5e",
"inchikey": "MYIOHRQACBBANT-UHFFFAOYSA-N",
"smiles": "COc1c(N)cc(C(C)(C)C)cc1[N+](=O)[O-]"
},
"smiles": "COc1c(N)cc(C(C)(C)C)cc1[N+](=O)[O-]",
"reactionStepId": "sa_ac9ff9d1e9fb51528a49c1a7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08686022B2;0882;1442592\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[c:13]([N+:14](=[O:15])[O-:16])[cH:12][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:6]1>CC1CC=CCC1.CCO.CCOC(C)=O.O.[Pd]>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:6][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][c:13]1[N+:14](=[O:15])[O-:16]\"},\"mapped_reaction_smiles\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[c:13]([N+:14](=[O:15])[O-:16])[cH:12][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:6]1>CC1CC=CCC1.CCO.CCOC(C)=O.O.[Pd]>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:6][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][c:13]1[N+:14](=[O:15])[O-:16]\"}",
"reactionStep": {
"id": "sa_ac9ff9d1e9fb51528a49c1a7",
"reactionHash": "5558701761c5c725deba575124dd3f6c4e5677ac216c0d5e2f21ffce62f1547d"
},
"children": [
{
"id": "8411",
"routeId": "sa_1edbda339d7fdd51ad9b1590",
"moleculeId": "sa_c90c14c1c13d2c998d12da62",
"parentId": "8410",
"isLeaf": true,
"molecule": {
"id": "sa_c90c14c1c13d2c998d12da62",
"inchikey": "OPKICKIJGJZVTG-UHFFFAOYSA-N",
"smiles": "COc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]"
},
"smiles": "COc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8412",
"routeId": "sa_1edbda339d7fdd51ad9b1590",
"moleculeId": "sa_0a12cd299de0d7e1a8fb4f4c",
"parentId": "8409",
"isLeaf": true,
"molecule": {
"id": "sa_0a12cd299de0d7e1a8fb4f4c",
"inchikey": "WQOXQRCZOLPYPM-UHFFFAOYSA-N",
"smiles": "CSSC"
},
"smiles": "CSSC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8413",
"routeId": "sa_1edbda339d7fdd51ad9b1590",
"moleculeId": "sa_4dba68d938224067da688ab5",
"parentId": "8408",
"isLeaf": true,
"molecule": {
"id": "sa_4dba68d938224067da688ab5",
"inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N",
"smiles": "OO"
},
"smiles": "OO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}