Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccnc(CO)c1OC
InChiKey
BKTHTLOKUUJKDF-UHFFFAOYSA-N
Route Signature
04810343f0597c3d8f9396ebdf1952a1239d9ed7cf914c3742ccb0d711ed5552
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_df89d091daa8abc18619859e",
"signature": "04810343f0597c3d8f9396ebdf1952a1239d9ed7cf914c3742ccb0d711ed5552",
"contentHash": "1f58fd3765982d99115748f68dcfb9c67e82d1796e1b587c7da99c624732c11d",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_38b907c051db9f4ba63acfe7",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-03006",
"moleculeId": "sa_6264de978229c45158e20f72",
"smiles": "COc1ccnc(CO)c1OC",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_6264de978229c45158e20f72",
"inchikey": "BKTHTLOKUUJKDF-UHFFFAOYSA-N",
"smiles": "COc1ccnc(CO)c1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14934",
"routeId": "sa_df89d091daa8abc18619859e",
"moleculeId": "sa_6264de978229c45158e20f72",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_6264de978229c45158e20f72",
"inchikey": "BKTHTLOKUUJKDF-UHFFFAOYSA-N",
"smiles": "COc1ccnc(CO)c1OC"
},
"smiles": "COc1ccnc(CO)c1OC",
"reactionStepId": "sa_a8b009db7e4680cc2a1b2a6e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120107248A1;0110;1206855\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[c:7]([CH3:8])[n+:10]([O-:9])[cH:11][cH:12]1>CC(=O)OC(C)=O>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[c:7]([CH2:8][OH:9])[n:10][cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[c:7]([CH3:8])[n+:10]([O-:9])[cH:11][cH:12]1>CC(=O)OC(C)=O>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[c:7]([CH2:8][OH:9])[n:10][cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_a8b009db7e4680cc2a1b2a6e",
"reactionHash": "3da8f299aca826b4c6a141bf6c5a658eca54d4ce8e6e7c2271cf4ebc6d70cd01"
},
"children": [
{
"id": "14935",
"routeId": "sa_df89d091daa8abc18619859e",
"moleculeId": "sa_649fdaab8d045036683179de",
"parentId": "14934",
"isLeaf": false,
"molecule": {
"id": "sa_649fdaab8d045036683179de",
"inchikey": "UMVFRRJTPKYVAY-UHFFFAOYSA-N",
"smiles": "COc1cc[n+]([O-])c(C)c1OC"
},
"smiles": "COc1cc[n+]([O-])c(C)c1OC",
"reactionStepId": "sa_f9ad60ba0429a8a4d0f1f99a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120107248A1;0108;1206854\",\"rsmi\":\"Cl[c:3]1[c:4]([O:5][CH3:6])[c:7]([CH3:8])[n+:9]([O-:10])[cH:11][cH:12]1.[CH3:1][OH:2]>CO.CO.ClCCl.O=S(=O)(O)O.[Na+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[c:7]([CH3:8])[n+:9]([O-:10])[cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"Cl[c:3]1[c:4]([O:5][CH3:6])[c:7]([CH3:8])[n+:9]([O-:10])[cH:11][cH:12]1.[CH3:1][OH:2]>CO.CO.ClCCl.O=S(=O)(O)O.[Na+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[c:7]([CH3:8])[n+:9]([O-:10])[cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_f9ad60ba0429a8a4d0f1f99a",
"reactionHash": "1897706e85f12c3b969409097f3d617f526f299e340af3d62547e598093a1004"
},
"children": [
{
"id": "14936",
"routeId": "sa_df89d091daa8abc18619859e",
"moleculeId": "sa_061a3efbe4d30c2cc87d48e7",
"parentId": "14935",
"isLeaf": true,
"molecule": {
"id": "sa_061a3efbe4d30c2cc87d48e7",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"smiles": "CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14937",
"routeId": "sa_df89d091daa8abc18619859e",
"moleculeId": "sa_7f5e1f58e3a70b06cdce586e",
"parentId": "14935",
"isLeaf": false,
"molecule": {
"id": "sa_7f5e1f58e3a70b06cdce586e",
"inchikey": "TWXMQDRFBLSXFN-UHFFFAOYSA-N",
"smiles": "COc1c(Cl)cc[n+]([O-])c1C"
},
"smiles": "COc1c(Cl)cc[n+]([O-])c1C",
"reactionStepId": "sa_d9a0e581e3e32020d2c5e316",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120107248A1;0106;1206853\",\"rsmi\":\"O[OH:9].[CH3:1][O:2][c:3]1[c:4]([Cl:5])[cH:6][cH:7][n:8][c:10]1[CH3:11]>CC(=O)O>[CH3:1][O:2][c:3]1[c:4]([Cl:5])[cH:6][cH:7][n+:8]([O-:9])[c:10]1[CH3:11]\"},\"mapped_reaction_smiles\":\"O[OH:9].[CH3:1][O:2][c:3]1[c:4]([Cl:5])[cH:6][cH:7][n:8][c:10]1[CH3:11]>CC(=O)O>[CH3:1][O:2][c:3]1[c:4]([Cl:5])[cH:6][cH:7][n+:8]([O-:9])[c:10]1[CH3:11]\"}",
"reactionStep": {
"id": "sa_d9a0e581e3e32020d2c5e316",
"reactionHash": "8068807db1076bf9c858be0d8b6d1f891a9431a7bbf5b52f28b86eac08efb6df"
},
"children": [
{
"id": "14938",
"routeId": "sa_df89d091daa8abc18619859e",
"moleculeId": "sa_4dba68d938224067da688ab5",
"parentId": "14937",
"isLeaf": true,
"molecule": {
"id": "sa_4dba68d938224067da688ab5",
"inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N",
"smiles": "OO"
},
"smiles": "OO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14939",
"routeId": "sa_df89d091daa8abc18619859e",
"moleculeId": "sa_803c250fc32d2dfa572332cd",
"parentId": "14937",
"isLeaf": false,
"molecule": {
"id": "sa_803c250fc32d2dfa572332cd",
"inchikey": "RYGXNMUVOHCPBF-UHFFFAOYSA-N",
"smiles": "COc1c(Cl)ccnc1C"
},
"smiles": "COc1c(Cl)ccnc1C",
"reactionStepId": "sa_d2536af645a1f66c7031f656",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120107248A1;0104;1206852\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:5].O=[c:4]1[c:3]([O:2][CH3:1])[c:9]([CH3:10])[nH:8][cH:7][cH:6]1>>[CH3:1][O:2][c:3]1[c:4]([Cl:5])[cH:6][cH:7][n:8][c:9]1[CH3:10]\"},\"mapped_reaction_smiles\":\"O=P(Cl)(Cl)[Cl:5].O=[c:4]1[c:3]([O:2][CH3:1])[c:9]([CH3:10])[nH:8][cH:7][cH:6]1>>[CH3:1][O:2][c:3]1[c:4]([Cl:5])[cH:6][cH:7][n:8][c:9]1[CH3:10]\"}",
"reactionStep": {
"id": "sa_d2536af645a1f66c7031f656",
"reactionHash": "f5b415274c9c94bfb6559e723cf5d2d89338d004ebedc0dd5995455fb89cc9cd"
},
"children": [
{
"id": "14940",
"routeId": "sa_df89d091daa8abc18619859e",
"moleculeId": "sa_192ba367a0548cbf7d1c2187",
"parentId": "14939",
"isLeaf": true,
"molecule": {
"id": "sa_192ba367a0548cbf7d1c2187",
"inchikey": "GNWSQENQZGWCSW-UHFFFAOYSA-N",
"smiles": "COc1c(C)[nH]ccc1=O"
},
"smiles": "COc1c(C)[nH]ccc1=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14941",
"routeId": "sa_df89d091daa8abc18619859e",
"moleculeId": "sa_312a7cd3d48a055e9bc98180",
"parentId": "14939",
"isLeaf": true,
"molecule": {
"id": "sa_312a7cd3d48a055e9bc98180",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"smiles": "O=P(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}