Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#CC(C(=O)C(F)(F)F)c1cc(Cl)c2c(c1)OCO2
InChiKey
YUWFDKITNBUSES-UHFFFAOYSA-N
Route Content Hash
af4f4806159170a595ed2e2eb3f50e7cbb1395c7758b8e160497d0b010a15049
Route Signature
54f700bc8ff20c189cbb2082fe47868f245360dcd3612644a7eb9318b71f004c
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d9p02fha8ddc5040asr",
"signature": "bedfbedabbe89ee3f5d04300a65177c29c8fc1004831d1de9836ac2564b80e85",
"contentHash": "2426c6272b12ff585ee545ad3f8aadc879906e53871217bf621d532edb709886",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0d9o02fea8ddgfcdot0q",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00579",
"moleculeId": "topawip74miq0lziy10l0x5s",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "topawip74miq0lziy10l0x5s",
"inchikey": "YUWFDKITNBUSES-UHFFFAOYSA-N",
"smiles": "N#CC(C(=O)C(F)(F)F)c1cc(Cl)c2c(c1)OCO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0d9p02fia8ddpba7gswy",
"routeId": "cmisc0d9p02fha8ddc5040asr",
"moleculeId": "topawip74miq0lziy10l0x5s",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150087509A1;0768;1668368\",\"rsmi\":\"CCO[C:4](=[O:5])[C:6]([F:7])([F:8])[F:9].[N:1]#[C:2][CH2:3][c:10]1[cH:11][c:12]2[c:13]([c:17]([Cl:18])[cH:19]1)[O:14][CH2:15][O:16]2>CCO.[Na]>[N:1]#[C:2][CH:3]([C:4](=[O:5])[C:6]([F:7])([F:8])[F:9])[c:10]1[cH:11][c:12]2[c:13]([c:17]([Cl:18])[cH:19]1)[O:14][CH2:15][O:16]2\"}",
"molecule": {
"id": "topawip74miq0lziy10l0x5s",
"inchikey": "YUWFDKITNBUSES-UHFFFAOYSA-N",
"smiles": "N#CC(C(=O)C(F)(F)F)c1cc(Cl)c2c(c1)OCO2"
},
"children": [
{
"id": "cmisc0d9q02fja8dd03x5n07c",
"routeId": "cmisc0d9p02fha8ddc5040asr",
"moleculeId": "zunzjpkhftkt9p5bpr3i0cnn",
"parentId": "cmisc0d9p02fia8ddpba7gswy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zunzjpkhftkt9p5bpr3i0cnn",
"inchikey": "STSCVKRWJPWALQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(F)(F)F"
},
"children": []
},
{
"id": "cmisc0d9q02fka8ddsji8bv5c",
"routeId": "cmisc0d9p02fha8ddc5040asr",
"moleculeId": "c03pko11o5f52nr8wzr38c9a",
"parentId": "cmisc0d9p02fia8ddpba7gswy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150087509A1;0766;1668367\",\"rsmi\":\"Cl[CH2:3][c:4]1[cH:5][c:6]2[c:7]([c:11]([Cl:12])[cH:13]1)[O:8][CH2:9][O:10]2.[N:1]#[CH:2]>CS(C)=O.O.[Na+]>[N:1]#[C:2][CH2:3][c:4]1[cH:5][c:6]2[c:7]([c:11]([Cl:12])[cH:13]1)[O:8][CH2:9][O:10]2\"}",
"molecule": {
"id": "c03pko11o5f52nr8wzr38c9a",
"inchikey": "PXUBPCCTTIRYOV-UHFFFAOYSA-N",
"smiles": "N#CCc1cc(Cl)c2c(c1)OCO2"
},
"children": [
{
"id": "cmisc0d9q02fla8ddcevbjm41",
"routeId": "cmisc0d9p02fha8ddc5040asr",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc0d9q02fka8ddsji8bv5c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc0d9q02fma8ddve22gh6p",
"routeId": "cmisc0d9p02fha8ddc5040asr",
"moleculeId": "zeo91wrsd7dhmf0jfblp13sw",
"parentId": "cmisc0d9q02fka8ddsji8bv5c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150087509A1;0764;1668366\",\"rsmi\":\"O=S(Cl)[Cl:1].O[CH2:2][c:3]1[cH:4][c:5]2[c:6]([c:10]([Cl:11])[cH:12]1)[O:7][CH2:8][O:9]2>ClCCl>[Cl:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([c:10]([Cl:11])[cH:12]1)[O:7][CH2:8][O:9]2\"}",
"molecule": {
"id": "zeo91wrsd7dhmf0jfblp13sw",
"inchikey": "HIBLZHMSBAYVEO-UHFFFAOYSA-N",
"smiles": "ClCc1cc(Cl)c2c(c1)OCO2"
},
"children": [
{
"id": "cmisc0d9q02fna8ddish9zmt6",
"routeId": "cmisc0d9p02fha8ddc5040asr",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0d9q02fma8ddve22gh6p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
},
{
"id": "cmisc0d9q02foa8dd4ndssuh8",
"routeId": "cmisc0d9p02fha8ddc5040asr",
"moleculeId": "v5nvgn635m0u0l614qrro8mz",
"parentId": "cmisc0d9q02fma8ddve22gh6p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v5nvgn635m0u0l614qrro8mz",
"inchikey": "FSWCGDRZCGPHEH-UHFFFAOYSA-N",
"smiles": "OCc1cc(Cl)c2c(c1)OCO2"
},
"children": []
}
]
}
]
}
]
}
}