Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)OB(c2ccc(-c3cocn3)cc2)OC1(C)C
InChiKey
OXBZCRQCRVWTLY-UHFFFAOYSA-N
Route Signature
2b064c536d8cba3f73ee1a183aed543884e8b92db53f09ebc2fb36d4cff56dce
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_777b409bf4866f40a1748b61",
"signature": "2b064c536d8cba3f73ee1a183aed543884e8b92db53f09ebc2fb36d4cff56dce",
"contentHash": "922c6ffdfd6e2f492bb5a13e1a510ba8ef7f598f90fd957468f2408240ad8ca4",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_4a28279cc0563ad6380f1a54",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09571",
"moleculeId": "sa_12043ea5deb6496578d6a3ca",
"smiles": "CC1(C)OB(c2ccc(-c3cocn3)cc2)OC1(C)C",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_12043ea5deb6496578d6a3ca",
"inchikey": "OXBZCRQCRVWTLY-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(-c3cocn3)cc2)OC1(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "9011",
"routeId": "sa_777b409bf4866f40a1748b61",
"moleculeId": "sa_12043ea5deb6496578d6a3ca",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_12043ea5deb6496578d6a3ca",
"inchikey": "OXBZCRQCRVWTLY-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(-c3cocn3)cc2)OC1(C)C"
},
"smiles": "CC1(C)OB(c2ccc(-c3cocn3)cc2)OC1(C)C",
"reactionStepId": "sa_e9dc881a29b686a662ec127a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040266826A1;0650;215696\",\"rsmi\":\"Br[c:6]1[cH:7][cH:8][c:9](-[c:10]2[cH:11][o:12][cH:13][n:14]2)[cH:15][cH:16]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:18]([CH3:19])([CH3:20])[O:17]2)OC1(C)C>CC(=O)O.[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9](-[c:10]3[cH:11][o:12][cH:13][n:14]3)[cH:15][cH:16]2)[O:17][C:18]1([CH3:19])[CH3:20]\"},\"mapped_reaction_smiles\":\"Br[c:6]1[cH:7][cH:8][c:9](-[c:10]2[cH:11][o:12][cH:13][n:14]2)[cH:15][cH:16]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:18]([CH3:19])([CH3:20])[O:17]2)OC1(C)C>CC(=O)O.[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9](-[c:10]3[cH:11][o:12][cH:13][n:14]3)[cH:15][cH:16]2)[O:17][C:18]1([CH3:19])[CH3:20]\"}",
"reactionStep": {
"id": "sa_e9dc881a29b686a662ec127a",
"reactionHash": "e744d20cc6e2a227f7a84e513fccb3d73dbd0bfe53229aa7d4dd3234af1c597a"
},
"children": [
{
"id": "9012",
"routeId": "sa_777b409bf4866f40a1748b61",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "9011",
"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": []
},
{
"id": "9013",
"routeId": "sa_777b409bf4866f40a1748b61",
"moleculeId": "sa_045b34a480378a92f34fd86b",
"parentId": "9011",
"isLeaf": false,
"molecule": {
"id": "sa_045b34a480378a92f34fd86b",
"inchikey": "JUZBHACCQAUBSC-UHFFFAOYSA-N",
"smiles": "Brc1ccc(-c2cocn2)cc1"
},
"smiles": "Brc1ccc(-c2cocn2)cc1",
"reactionStepId": "sa_009adb64c1e45d0a985fb36b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040266826A1;0647;215695\",\"rsmi\":\"O=[C:6]([c:5]1[cH:4][cH:3][c:2]([Br:1])[cH:12][cH:11]1)[CH2:7]Br.[O:8]=[CH:9][NH2:10]>>[Br:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][o:8][cH:9][n:10]2)[cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"O=[C:6]([c:5]1[cH:4][cH:3][c:2]([Br:1])[cH:12][cH:11]1)[CH2:7]Br.[O:8]=[CH:9][NH2:10]>>[Br:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][o:8][cH:9][n:10]2)[cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_009adb64c1e45d0a985fb36b",
"reactionHash": "fa3612348842d37e644c1402b1c4084af466d895fbd71ec0c99a59880623b69c"
},
"children": [
{
"id": "9014",
"routeId": "sa_777b409bf4866f40a1748b61",
"moleculeId": "sa_083aec6797bb3df3ad05f67d",
"parentId": "9013",
"isLeaf": true,
"molecule": {
"id": "sa_083aec6797bb3df3ad05f67d",
"inchikey": "FKJSFKCZZIXQIP-UHFFFAOYSA-N",
"smiles": "O=C(CBr)c1ccc(Br)cc1"
},
"smiles": "O=C(CBr)c1ccc(Br)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9015",
"routeId": "sa_777b409bf4866f40a1748b61",
"moleculeId": "sa_640f4178f5243188710e5d74",
"parentId": "9013",
"isLeaf": true,
"molecule": {
"id": "sa_640f4178f5243188710e5d74",
"inchikey": "ZHNUHDYFZUAESO-UHFFFAOYSA-N",
"smiles": "N=CO"
},
"smiles": "NC=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}