Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)Cc1cc(Cl)cc(OC(F)(F)F)c1
InChiKey
YAPDGUSHRVTEOA-UHFFFAOYSA-N
Route Signature
4dce25898c7744cade9eab1c979b662b8e1bd709daa70d77d7b8616d11bd1dac
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6c2edef1beced14310c4a7e2",
"signature": "4dce25898c7744cade9eab1c979b662b8e1bd709daa70d77d7b8616d11bd1dac",
"contentHash": "da2b45eae3408481a6a41ee73d78e2c23ab909a47533e682b32470d23ca7ba3c",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_17d480b5480d6eddb0581010",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-01608",
"moleculeId": "sa_a63348101a44d06efe2838f3",
"smiles": "CCOC(=O)Cc1cc(Cl)cc(OC(F)(F)F)c1",
"routeLength": 5,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a63348101a44d06efe2838f3",
"inchikey": "YAPDGUSHRVTEOA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1cc(Cl)cc(OC(F)(F)F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "5806",
"routeId": "sa_6c2edef1beced14310c4a7e2",
"moleculeId": "sa_a63348101a44d06efe2838f3",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a63348101a44d06efe2838f3",
"inchikey": "YAPDGUSHRVTEOA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1cc(Cl)cc(OC(F)(F)F)c1"
},
"smiles": "CCOC(=O)Cc1cc(Cl)cc(OC(F)(F)F)c1",
"reactionStepId": "sa_dac7e24b2aca18939a4564d1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100087651A1;0300;860368\",\"rsmi\":\"O[C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Cl:10])[cH:11][c:12]([O:13][C:14]([F:15])([F:16])[F:17])[cH:18]1.[CH3:1][CH2:2][OH:3]>O=C(O)O.O=S(=O)(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Cl:10])[cH:11][c:12]([O:13][C:14]([F:15])([F:16])[F:17])[cH:18]1\"},\"mapped_reaction_smiles\":\"O[C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Cl:10])[cH:11][c:12]([O:13][C:14]([F:15])([F:16])[F:17])[cH:18]1.[CH3:1][CH2:2][OH:3]>O=C(O)O.O=S(=O)(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Cl:10])[cH:11][c:12]([O:13][C:14]([F:15])([F:16])[F:17])[cH:18]1\"}",
"reactionStep": {
"id": "sa_dac7e24b2aca18939a4564d1",
"reactionHash": "c5ffde0b630184aeab7095fff09748a47497c5e09b92e7a7cd0114acaf9d4747"
},
"children": [
{
"id": "5807",
"routeId": "sa_6c2edef1beced14310c4a7e2",
"moleculeId": "sa_da2e738dad6ad7ef424b6054",
"parentId": "5806",
"isLeaf": false,
"molecule": {
"id": "sa_da2e738dad6ad7ef424b6054",
"inchikey": "IZAMKCJWACMTBJ-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1cc(Cl)cc(OC(F)(F)F)c1"
},
"smiles": "O=C(O)Cc1cc(Cl)cc(OC(F)(F)F)c1",
"reactionStepId": "sa_a255be2b4582d1d814e87c9f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100087651A1;0298;860367\",\"rsmi\":\"CC(C)[OH:3].N#[C:2][CH2:4][c:5]1[cH:6][c:7]([Cl:8])[cH:9][c:10]([O:11][C:12]([F:13])([F:14])[F:15])[cH:16]1.[OH2:1]>[K+].O>[O:1]=[C:2]([OH:3])[CH2:4][c:5]1[cH:6][c:7]([Cl:8])[cH:9][c:10]([O:11][C:12]([F:13])([F:14])[F:15])[cH:16]1\"},\"mapped_reaction_smiles\":\"CC(C)[OH:3].N#[C:2][CH2:4][c:5]1[cH:6][c:7]([Cl:8])[cH:9][c:10]([O:11][C:12]([F:13])([F:14])[F:15])[cH:16]1.[OH2:1]>[K+].O>[O:1]=[C:2]([OH:3])[CH2:4][c:5]1[cH:6][c:7]([Cl:8])[cH:9][c:10]([O:11][C:12]([F:13])([F:14])[F:15])[cH:16]1\"}",
"reactionStep": {
"id": "sa_a255be2b4582d1d814e87c9f",
"reactionHash": "8c19c955642bfd9b542f8fe487d3a8190e2110808f73812bc77513a89fd10e53"
},
"children": [
{
"id": "5808",
"routeId": "sa_6c2edef1beced14310c4a7e2",
"moleculeId": "sa_ae205cd3922fde0420d2fb4c",
"parentId": "5807",
"isLeaf": false,
"molecule": {
"id": "sa_ae205cd3922fde0420d2fb4c",
"inchikey": "FAROZMXSBSQHOR-UHFFFAOYSA-N",
"smiles": "N#CCc1cc(Cl)cc(OC(F)(F)F)c1"
},
"smiles": "N#CCc1cc(Cl)cc(OC(F)(F)F)c1",
"reactionStepId": "sa_5b70de5203cf554b73676a25",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100087651A1;0296;860366\",\"rsmi\":\"CS(=O)(=O)O[CH2:3][c:4]1[cH:5][c:6]([Cl:7])[cH:8][c:9]([O:10][C:11]([F:12])([F:13])[F:14])[cH:15]1.[N:1]#[CH:2]>CS(C)=O.[Na+]>[N:1]#[C:2][CH2:3][c:4]1[cH:5][c:6]([Cl:7])[cH:8][c:9]([O:10][C:11]([F:12])([F:13])[F:14])[cH:15]1\"},\"mapped_reaction_smiles\":\"CS(=O)(=O)O[CH2:3][c:4]1[cH:5][c:6]([Cl:7])[cH:8][c:9]([O:10][C:11]([F:12])([F:13])[F:14])[cH:15]1.[N:1]#[CH:2]>CS(C)=O.[Na+]>[N:1]#[C:2][CH2:3][c:4]1[cH:5][c:6]([Cl:7])[cH:8][c:9]([O:10][C:11]([F:12])([F:13])[F:14])[cH:15]1\"}",
"reactionStep": {
"id": "sa_5b70de5203cf554b73676a25",
"reactionHash": "414ca848f7e361fcaef77680d917b63881e0a9fddebb8ef9f269669c9d897564"
},
"children": [
{
"id": "5809",
"routeId": "sa_6c2edef1beced14310c4a7e2",
"moleculeId": "sa_5995aff3aeff665a1f3e984d",
"parentId": "5808",
"isLeaf": true,
"molecule": {
"id": "sa_5995aff3aeff665a1f3e984d",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"smiles": "C#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "5810",
"routeId": "sa_6c2edef1beced14310c4a7e2",
"moleculeId": "sa_4c552e004e81e21fde15bccc",
"parentId": "5808",
"isLeaf": false,
"molecule": {
"id": "sa_4c552e004e81e21fde15bccc",
"inchikey": "RUNWXHMYPQXDDQ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCc1cc(Cl)cc(OC(F)(F)F)c1"
},
"smiles": "CS(=O)(=O)OCc1cc(Cl)cc(OC(F)(F)F)c1",
"reactionStepId": "sa_b63e9df5c9b130be79c93b42",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100087651A1;0294;860365\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][c:7]1[cH:8][c:9]([Cl:10])[cH:11][c:12]([O:13][C:14]([F:15])([F:16])[F:17])[cH:18]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][c:7]1[cH:8][c:9]([Cl:10])[cH:11][c:12]([O:13][C:14]([F:15])([F:16])[F:17])[cH:18]1\"},\"mapped_reaction_smiles\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][c:7]1[cH:8][c:9]([Cl:10])[cH:11][c:12]([O:13][C:14]([F:15])([F:16])[F:17])[cH:18]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][c:7]1[cH:8][c:9]([Cl:10])[cH:11][c:12]([O:13][C:14]([F:15])([F:16])[F:17])[cH:18]1\"}",
"reactionStep": {
"id": "sa_b63e9df5c9b130be79c93b42",
"reactionHash": "6b2288b70c6027465cb2c2d18a5fa9b318147aa86f998e66f2af46075aa130e8"
},
"children": [
{
"id": "5811",
"routeId": "sa_6c2edef1beced14310c4a7e2",
"moleculeId": "sa_d2d0021f3858479f4b6a72aa",
"parentId": "5810",
"isLeaf": false,
"molecule": {
"id": "sa_d2d0021f3858479f4b6a72aa",
"inchikey": "PZHLQGDDGUWVKH-UHFFFAOYSA-N",
"smiles": "OCc1cc(Cl)cc(OC(F)(F)F)c1"
},
"smiles": "OCc1cc(Cl)cc(OC(F)(F)F)c1",
"reactionStepId": "sa_4adc82e30e192487ed36791e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100087651A1;0249;860358\",\"rsmi\":\"O[C:2](=[O:1])[c:3]1[cH:4][c:5]([Cl:6])[cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14]1>B.C1CCOC1.C1CCOC1>[OH:1][CH2:2][c:3]1[cH:4][c:5]([Cl:6])[cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14]1\"},\"mapped_reaction_smiles\":\"O[C:2](=[O:1])[c:3]1[cH:4][c:5]([Cl:6])[cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14]1>B.C1CCOC1.C1CCOC1>[OH:1][CH2:2][c:3]1[cH:4][c:5]([Cl:6])[cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14]1\"}",
"reactionStep": {
"id": "sa_4adc82e30e192487ed36791e",
"reactionHash": "30bc029d7918f123581d2b4a369b02b96e6fad40e655d9130a15f855a11500d1"
},
"children": [
{
"id": "5812",
"routeId": "sa_6c2edef1beced14310c4a7e2",
"moleculeId": "sa_95477e552c14e6dfe0b99935",
"parentId": "5811",
"isLeaf": true,
"molecule": {
"id": "sa_95477e552c14e6dfe0b99935",
"inchikey": "KVXQRRFQLRUCKN-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(Cl)cc(OC(F)(F)F)c1"
},
"smiles": "O=C(O)c1cc(Cl)cc(OC(F)(F)F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "5813",
"routeId": "sa_6c2edef1beced14310c4a7e2",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "5810",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "5814",
"routeId": "sa_6c2edef1beced14310c4a7e2",
"moleculeId": "sa_686dd003386da742d95a15d8",
"parentId": "5807",
"isLeaf": true,
"molecule": {
"id": "sa_686dd003386da742d95a15d8",
"inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N",
"smiles": "CC(C)O"
},
"smiles": "CC(C)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "5815",
"routeId": "sa_6c2edef1beced14310c4a7e2",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "5807",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "5816",
"routeId": "sa_6c2edef1beced14310c4a7e2",
"moleculeId": "sa_afaca116b303dc7d01346819",
"parentId": "5806",
"isLeaf": true,
"molecule": {
"id": "sa_afaca116b303dc7d01346819",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"smiles": "CCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}