Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)c1ccc(OCc2ccc(I)cc2)c(Cl)c1O
InChiKey
YUCIIBVXTUWZBQ-UHFFFAOYSA-N
Route Signature
bfbbcad8cf81121a6d4d5db0cdf584e1602189e3bb83ca7f974bcf9f16627ade
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0d7c9d8dcf39dddad752f07c",
"signature": "bfbbcad8cf81121a6d4d5db0cdf584e1602189e3bb83ca7f974bcf9f16627ade",
"contentHash": "da6e3fd113a5e4bc176b20c29d8b77f0ad08c1af2503fa89c550203a14a6c396",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_7446ada4f83a0dce3e391c61",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09112",
"moleculeId": "sa_b0266f605aa003dfa6e6b76b",
"smiles": "CC(=O)c1ccc(OCc2ccc(I)cc2)c(Cl)c1O",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b0266f605aa003dfa6e6b76b",
"inchikey": "YUCIIBVXTUWZBQ-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(OCc2ccc(I)cc2)c(Cl)c1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8833",
"routeId": "sa_0d7c9d8dcf39dddad752f07c",
"moleculeId": "sa_b0266f605aa003dfa6e6b76b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b0266f605aa003dfa6e6b76b",
"inchikey": "YUCIIBVXTUWZBQ-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(OCc2ccc(I)cc2)c(Cl)c1O"
},
"smiles": "CC(=O)c1ccc(OCc2ccc(I)cc2)c(Cl)c1O",
"reactionStepId": "sa_1c32241fba52f199fb9bd0d7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080096930A1;0318;566431\",\"rsmi\":\"Br[CH2:11][c:12]1[cH:13][cH:14][c:15]([I:16])[cH:17][cH:18]1.[CH3:1][C:2](=[O:3])[c:4]1[c:5]([OH:6])[c:7]([Cl:8])[c:9]([OH:10])[cH:19][cH:20]1>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][C:2](=[O:3])[c:4]1[c:5]([OH:6])[c:7]([Cl:8])[c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][c:15]([I:16])[cH:17][cH:18]2)[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"Br[CH2:11][c:12]1[cH:13][cH:14][c:15]([I:16])[cH:17][cH:18]1.[CH3:1][C:2](=[O:3])[c:4]1[c:5]([OH:6])[c:7]([Cl:8])[c:9]([OH:10])[cH:19][cH:20]1>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][C:2](=[O:3])[c:4]1[c:5]([OH:6])[c:7]([Cl:8])[c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][c:15]([I:16])[cH:17][cH:18]2)[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_1c32241fba52f199fb9bd0d7",
"reactionHash": "afe1ce85cf7913c53b7d234a4530432b71f6ae4ab743115872d79f384bb66f3f"
},
"children": [
{
"id": "8834",
"routeId": "sa_0d7c9d8dcf39dddad752f07c",
"moleculeId": "sa_674350cd4d072c04b5fa687f",
"parentId": "8833",
"isLeaf": true,
"molecule": {
"id": "sa_674350cd4d072c04b5fa687f",
"inchikey": "BQTRMYJYYNQQGK-UHFFFAOYSA-N",
"smiles": "BrCc1ccc(I)cc1"
},
"smiles": "BrCc1ccc(I)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8835",
"routeId": "sa_0d7c9d8dcf39dddad752f07c",
"moleculeId": "sa_a6c236118ce07a4209bc6dd0",
"parentId": "8833",
"isLeaf": false,
"molecule": {
"id": "sa_a6c236118ce07a4209bc6dd0",
"inchikey": "NNAUCAUMKGFRFF-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(O)c(Cl)c1O"
},
"smiles": "CC(=O)c1ccc(O)c(Cl)c1O",
"reactionStepId": "sa_c1f58a67b1714b4f2c31787d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080096930A1;0261;566398\",\"rsmi\":\"[CH3:1][C:2](=[O:3])[c:4]1[c:5]([OH:6])[cH:7][c:9]([OH:10])[cH:11][cH:12]1.O[Cl:8]>Cl.O.[Na+].[Na+].O>[CH3:1][C:2](=[O:3])[c:4]1[c:5]([OH:6])[c:7]([Cl:8])[c:9]([OH:10])[cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"[CH3:1][C:2](=[O:3])[c:4]1[c:5]([OH:6])[cH:7][c:9]([OH:10])[cH:11][cH:12]1.O[Cl:8]>Cl.O.[Na+].[Na+].O>[CH3:1][C:2](=[O:3])[c:4]1[c:5]([OH:6])[c:7]([Cl:8])[c:9]([OH:10])[cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_c1f58a67b1714b4f2c31787d",
"reactionHash": "910743c50e9eb4e7bc3bd5d4a4796333cbbb04c34c81cea36a086a8ab56a0c65"
},
"children": [
{
"id": "8836",
"routeId": "sa_0d7c9d8dcf39dddad752f07c",
"moleculeId": "sa_58d5aeb62571b971c228da63",
"parentId": "8835",
"isLeaf": true,
"molecule": {
"id": "sa_58d5aeb62571b971c228da63",
"inchikey": "QWPPOHNGKGFGJK-UHFFFAOYSA-N",
"smiles": "OCl"
},
"smiles": "OCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8837",
"routeId": "sa_0d7c9d8dcf39dddad752f07c",
"moleculeId": "sa_d6b855a5b6a15748d8f16830",
"parentId": "8835",
"isLeaf": true,
"molecule": {
"id": "sa_d6b855a5b6a15748d8f16830",
"inchikey": "SULYEHHGGXARJS-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(O)cc1O"
},
"smiles": "CC(=O)c1ccc(O)cc1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}