Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)OB(c2ccc(O)c(Cc3ccccc3)c2)OC1(C)C
InChiKey
DXVLAWNCPISOHY-UHFFFAOYSA-N
Route Signature
d76a8e2404b9776e52b948eb9345f1d92ee1ff10a0ff76f413e0b456dbde65be
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_73514cb3d0eb0e702eb96c01",
"signature": "d76a8e2404b9776e52b948eb9345f1d92ee1ff10a0ff76f413e0b456dbde65be",
"contentHash": "2a3be9cc7140f6d335126fdc3ac971f19e72ecf91a5683ad49e0d681bebb7074",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_2dfcfdb07bdf6d3d816b6b60",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-03034",
"moleculeId": "sa_18dd563e52be7dd9da641775",
"smiles": "CC1(C)OB(c2ccc(O)c(Cc3ccccc3)c2)OC1(C)C",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_18dd563e52be7dd9da641775",
"inchikey": "DXVLAWNCPISOHY-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(O)c(Cc3ccccc3)c2)OC1(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "6657",
"routeId": "sa_73514cb3d0eb0e702eb96c01",
"moleculeId": "sa_18dd563e52be7dd9da641775",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_18dd563e52be7dd9da641775",
"inchikey": "DXVLAWNCPISOHY-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(O)c(Cc3ccccc3)c2)OC1(C)C"
},
"smiles": "CC1(C)OB(c2ccc(O)c(Cc3ccccc3)c2)OC1(C)C",
"reactionStepId": "sa_8d8c5fead62aff1111ccfe65",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110105608A1;0191;1050083\",\"rsmi\":\"Br[c:6]1[cH:7][c:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]([OH:17])[cH:18][cH:19]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:21]([CH3:22])([CH3:23])[O:20]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][c:8]([CH2:9][c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[c:16]([OH:17])[cH:18][cH:19]2)[O:20][C:21]1([CH3:22])[CH3:23]\"},\"mapped_reaction_smiles\":\"Br[c:6]1[cH:7][c:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]([OH:17])[cH:18][cH:19]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:21]([CH3:22])([CH3:23])[O:20]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][c:8]([CH2:9][c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[c:16]([OH:17])[cH:18][cH:19]2)[O:20][C:21]1([CH3:22])[CH3:23]\"}",
"reactionStep": {
"id": "sa_8d8c5fead62aff1111ccfe65",
"reactionHash": "203205524f0fd0e4bb4317f3a27ee592ad7579f1b3ca95f39fe96299cda16989"
},
"children": [
{
"id": "6658",
"routeId": "sa_73514cb3d0eb0e702eb96c01",
"moleculeId": "sa_667b5d3e290d0f5ee7a309b1",
"parentId": "6657",
"isLeaf": false,
"molecule": {
"id": "sa_667b5d3e290d0f5ee7a309b1",
"inchikey": "CWWDXXXNDJVDRH-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Br)cc1Cc1ccccc1"
},
"smiles": "Oc1ccc(Br)cc1Cc1ccccc1",
"reactionStepId": "sa_cad6c64fdf2e9fc7969ed5f8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110105608A1;0184;1050082\",\"rsmi\":\"[BrH:13].[OH:1][c:2]1[c:3]([CH2:4][c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[cH:11][cH:12][cH:14][cH:15]1>CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.ClC(Cl)Cl.Br.Br>[OH:1][c:2]1[c:3]([CH2:4][c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[cH:11][c:12]([Br:13])[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"[BrH:13].[OH:1][c:2]1[c:3]([CH2:4][c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[cH:11][cH:12][cH:14][cH:15]1>CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.ClC(Cl)Cl.Br.Br>[OH:1][c:2]1[c:3]([CH2:4][c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[cH:11][c:12]([Br:13])[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_cad6c64fdf2e9fc7969ed5f8",
"reactionHash": "0151058fab92ac5dc353b4cff013ed1b9f8c91e66c951188cca975160e1f0b86"
},
"children": [
{
"id": "6659",
"routeId": "sa_73514cb3d0eb0e702eb96c01",
"moleculeId": "sa_ecb345bbb140009fc4d4381a",
"parentId": "6658",
"isLeaf": true,
"molecule": {
"id": "sa_ecb345bbb140009fc4d4381a",
"inchikey": "CDMGNVWZXRKJNS-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1Cc1ccccc1"
},
"smiles": "Oc1ccccc1Cc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6660",
"routeId": "sa_73514cb3d0eb0e702eb96c01",
"moleculeId": "sa_70f4de2e51ba34b93e025a04",
"parentId": "6658",
"isLeaf": true,
"molecule": {
"id": "sa_70f4de2e51ba34b93e025a04",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"smiles": "Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "6661",
"routeId": "sa_73514cb3d0eb0e702eb96c01",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "6657",
"isLeaf": true,
"molecule": {
"id": "sa_e6c301388ac142801d4af5a2",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}