Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCN(c2ccc(S(=O)(=O)C3CC3)c(F)c2F)CC1
InChiKey
YCLQYGZXLOQYSC-UHFFFAOYSA-N
Route Signature
d0ef277bab2c56ff18cbd817796e0092dc4da205fa6d3d45eba126caf5cfdb84
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6a823f5c6795a03c57c330cb",
"signature": "d0ef277bab2c56ff18cbd817796e0092dc4da205fa6d3d45eba126caf5cfdb84",
"contentHash": "77ecddcf12d4281b966a3b87a1fe4b9f2e7b9d142475ac7fa8460ad7b5ee6233",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_85430ab287a5013f8ef929fb",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07296",
"moleculeId": "sa_149039bc7318bdeb113eff38",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(S(=O)(=O)C3CC3)c(F)c2F)CC1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_149039bc7318bdeb113eff38",
"inchikey": "YCLQYGZXLOQYSC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(S(=O)(=O)C3CC3)c(F)c2F)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8264",
"routeId": "sa_6a823f5c6795a03c57c330cb",
"moleculeId": "sa_149039bc7318bdeb113eff38",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_149039bc7318bdeb113eff38",
"inchikey": "YCLQYGZXLOQYSC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(S(=O)(=O)C3CC3)c(F)c2F)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(S(=O)(=O)C3CC3)c(F)c2F)CC1",
"reactionStepId": "sa_59f9f3148609beca2dace901",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050209241A1;0540;284002\",\"rsmi\":\"F[c:12]1[c:13]([F:14])[c:15]([F:16])[c:17]([S:18](=[O:19])(=[O:20])[CH:21]2[CH2:22][CH2:23]2)[cH:24][cH:25]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][NH:11][CH2:26][CH2:27]1>CC(=O)N(C)C>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[c:13]([F:14])[c:15]([F:16])[c:17]([S:18](=[O:19])(=[O:20])[CH:21]3[CH2:22][CH2:23]3)[cH:24][cH:25]2)[CH2:26][CH2:27]1\"},\"mapped_reaction_smiles\":\"F[c:12]1[c:13]([F:14])[c:15]([F:16])[c:17]([S:18](=[O:19])(=[O:20])[CH:21]2[CH2:22][CH2:23]2)[cH:24][cH:25]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][NH:11][CH2:26][CH2:27]1>CC(=O)N(C)C>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[c:13]([F:14])[c:15]([F:16])[c:17]([S:18](=[O:19])(=[O:20])[CH:21]3[CH2:22][CH2:23]3)[cH:24][cH:25]2)[CH2:26][CH2:27]1\"}",
"reactionStep": {
"id": "sa_59f9f3148609beca2dace901",
"reactionHash": "9252bc69d14bf5bd6e74cc951c459af23017cd28666880bcee84f14ebf8833f7"
},
"children": [
{
"id": "8265",
"routeId": "sa_6a823f5c6795a03c57c330cb",
"moleculeId": "sa_04c50a88932aa2c9d9b979b4",
"parentId": "8264",
"isLeaf": true,
"molecule": {
"id": "sa_04c50a88932aa2c9d9b979b4",
"inchikey": "CWXPZXBSDSIRCS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCNCC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8266",
"routeId": "sa_6a823f5c6795a03c57c330cb",
"moleculeId": "sa_fa078e97d0cfb42d6219eae2",
"parentId": "8264",
"isLeaf": false,
"molecule": {
"id": "sa_fa078e97d0cfb42d6219eae2",
"inchikey": "GJFDZEATILWPKS-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1ccc(F)c(F)c1F)C1CC1"
},
"smiles": "O=S(=O)(c1ccc(F)c(F)c1F)C1CC1",
"reactionStepId": "sa_444235f4e244d25479eeaa20",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050209241A1;0539;284001\",\"rsmi\":\"Cl[CH2:14][CH2:15][CH2:13][S:2](=[O:1])(=[O:3])[c:4]1[c:5]([F:6])[c:7]([F:8])[c:9]([F:10])[cH:11][cH:12]1>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[K+]>[O:1]=[S:2](=[O:3])([c:4]1[c:5]([F:6])[c:7]([F:8])[c:9]([F:10])[cH:11][cH:12]1)[CH:13]1[CH2:14][CH2:15]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:14][CH2:15][CH2:13][S:2](=[O:1])(=[O:3])[c:4]1[c:5]([F:6])[c:7]([F:8])[c:9]([F:10])[cH:11][cH:12]1>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[K+]>[O:1]=[S:2](=[O:3])([c:4]1[c:5]([F:6])[c:7]([F:8])[c:9]([F:10])[cH:11][cH:12]1)[CH:13]1[CH2:14][CH2:15]1\"}",
"reactionStep": {
"id": "sa_444235f4e244d25479eeaa20",
"reactionHash": "4ce7d0b1aa4a6ab436d92775d91761b3a8f3b8352dbc2285bac5a7d2e34010a4"
},
"children": [
{
"id": "8267",
"routeId": "sa_6a823f5c6795a03c57c330cb",
"moleculeId": "sa_58d180f6aafac9aceaa7fbb8",
"parentId": "8266",
"isLeaf": false,
"molecule": {
"id": "sa_58d180f6aafac9aceaa7fbb8",
"inchikey": "JHUSBMLXCHHOGV-UHFFFAOYSA-N",
"smiles": "O=S(=O)(CCCCl)c1ccc(F)c(F)c1F"
},
"smiles": "O=S(=O)(CCCCl)c1ccc(F)c(F)c1F",
"reactionStepId": "sa_22e2736b46c7a5aefeb70f7f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050209241A1;0538;284000\",\"rsmi\":\"Cl[S:2](=[O:1])(=[O:3])[c:8]1[c:9]([F:10])[c:11]([F:12])[c:13]([F:14])[cH:15][cH:16]1.I[CH2:4][CH2:5][CH2:6][Cl:7]>CCN(CC)CC.CN(C)C=O.O=S(O)c1ccc(F)c(F)c1F>[O:1]=[S:2](=[O:3])([CH2:4][CH2:5][CH2:6][Cl:7])[c:8]1[c:9]([F:10])[c:11]([F:12])[c:13]([F:14])[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"Cl[S:2](=[O:1])(=[O:3])[c:8]1[c:9]([F:10])[c:11]([F:12])[c:13]([F:14])[cH:15][cH:16]1.I[CH2:4][CH2:5][CH2:6][Cl:7]>CCN(CC)CC.CN(C)C=O.O=S(O)c1ccc(F)c(F)c1F>[O:1]=[S:2](=[O:3])([CH2:4][CH2:5][CH2:6][Cl:7])[c:8]1[c:9]([F:10])[c:11]([F:12])[c:13]([F:14])[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_22e2736b46c7a5aefeb70f7f",
"reactionHash": "f312de1b8aaeafff5a8dc377af741e6f0f818c92ec2c58e03fcb60d07541f2b4"
},
"children": [
{
"id": "8268",
"routeId": "sa_6a823f5c6795a03c57c330cb",
"moleculeId": "sa_5951d081056bd2a62a94ad11",
"parentId": "8267",
"isLeaf": true,
"molecule": {
"id": "sa_5951d081056bd2a62a94ad11",
"inchikey": "SFOYQZYQTQDRIY-UHFFFAOYSA-N",
"smiles": "ClCCCI"
},
"smiles": "ClCCCI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8269",
"routeId": "sa_6a823f5c6795a03c57c330cb",
"moleculeId": "sa_e458385fa51c926cfff65e94",
"parentId": "8267",
"isLeaf": true,
"molecule": {
"id": "sa_e458385fa51c926cfff65e94",
"inchikey": "XFTDZYFHXRZLEF-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccc(F)c(F)c1F"
},
"smiles": "O=S(=O)(Cl)c1ccc(F)c(F)c1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}