Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1ccc(C#CCBr)s1
InChiKey
NZCUIVDBEOHCIL-UHFFFAOYSA-N
Route Signature
418ec2560afec3f4368d74da8a1bfc3af5f9aa26e80215f2a1def8845d902bfe
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzztt00n719ddzm176fq0",
"signature": "418ec2560afec3f4368d74da8a1bfc3af5f9aa26e80215f2a1def8845d902bfe",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzztt00n619ddla54swjj",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-07376",
"moleculeId": "jlu6nvz6ixphfz0b8ph1kvm3",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jlu6nvz6ixphfz0b8ph1kvm3",
"inchikey": "NZCUIVDBEOHCIL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(C#CCBr)s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzztu00n819dd2xv8h25g",
"routeId": "cmisbzztt00n719ddzm176fq0",
"moleculeId": "jlu6nvz6ixphfz0b8ph1kvm3",
"parentId": null,
"reactionStepId": "z5fcdtk4d8zqn1r7joay5j3w",
"isLeaf": false,
"molecule": {
"id": "jlu6nvz6ixphfz0b8ph1kvm3",
"inchikey": "NZCUIVDBEOHCIL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(C#CCBr)s1"
},
"reactionStep": {
"id": "z5fcdtk4d8zqn1r7joay5j3w",
"reactionHash": "e8fb5db7d49f5e180eb4f37b2880d8d3c4a9d06e3269a6de7cf8e1a1e59b4c6c",
"template": null,
"metadata": "{\"ID\":\"US20160158413A1;0992;1887407\",\"rsmi\":\"BrC(Br)(Br)[Br:12].O[CH2:11][C:10]#[C:9][c:8]1[cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[s:13]1>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([C:9]#[C:10][CH2:11][Br:12])[s:13]1\"}"
},
"children": [
{
"id": "cmisbzztu00n919ddyckuhd5t",
"routeId": "cmisbzztt00n719ddzm176fq0",
"moleculeId": "gqpjuc094lyi4ogtblhkjyxy",
"parentId": "cmisbzztu00n819dd2xv8h25g",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gqpjuc094lyi4ogtblhkjyxy",
"inchikey": "HJUGFYREWKUQJT-UHFFFAOYSA-N",
"smiles": "BrC(Br)(Br)Br"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzztu00na19ddps2wy5nz",
"routeId": "cmisbzztt00n719ddzm176fq0",
"moleculeId": "d3vvzi6mxlokllpvx5chf1jw",
"parentId": "cmisbzztu00n819dd2xv8h25g",
"reactionStepId": "jh2olfl5lc3z5v59vuyd4asw",
"isLeaf": false,
"molecule": {
"id": "d3vvzi6mxlokllpvx5chf1jw",
"inchikey": "HQMZWCNTTLGONG-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(C#CCO)s1"
},
"reactionStep": {
"id": "jh2olfl5lc3z5v59vuyd4asw",
"reactionHash": "488d091539b7c55ebe8fba93dc3a6b7f088fc8ecf41ccb3ff0642765960988aa",
"template": null,
"metadata": "{\"ID\":\"US20160158413A1;0990;1887406\",\"rsmi\":\"Br[c:8]1[cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[s:13]1.[CH:9]#[C:10][CH2:11][OH:12]>CCCCN.Cl.[Cu]I.N.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccccc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([C:9]#[C:10][CH2:11][OH:12])[s:13]1\"}"
},
"children": [
{
"id": "cmisbzztu00nb19ddgz3hnl34",
"routeId": "cmisbzztt00n719ddzm176fq0",
"moleculeId": "wd8ztnjsrnht081f9qbsszn9",
"parentId": "cmisbzztu00na19ddps2wy5nz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wd8ztnjsrnht081f9qbsszn9",
"inchikey": "TVDSBUOJIPERQY-UHFFFAOYSA-N",
"smiles": "C#CCO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzztu00nc19ddc8ingerp",
"routeId": "cmisbzztt00n719ddzm176fq0",
"moleculeId": "a61iz7rte6wdg84awawsdxri",
"parentId": "cmisbzztu00na19ddps2wy5nz",
"reactionStepId": "b5tqm6yof9uxch0idfva1lfn",
"isLeaf": false,
"molecule": {
"id": "a61iz7rte6wdg84awawsdxri",
"inchikey": "QLWUHAQCKDHUNL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Br)s1"
},
"reactionStep": {
"id": "b5tqm6yof9uxch0idfva1lfn",
"reactionHash": "83fe93d166a5a0cb02055e5fb41bffca5cce0657254ab9c20cb5b774e8088183",
"template": null,
"metadata": "{\"ID\":\"US20160158413A1;0988;1887405\",\"rsmi\":\"O[CH3:1].[OH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([Br:9])[s:10]1>CCOC(C)=O.C[Si](C)(C)C=[N+]=[N-]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([Br:9])[s:10]1\"}"
},
"children": [
{
"id": "cmisbzztu00nd19ddoc0aqvq7",
"routeId": "cmisbzztt00n719ddzm176fq0",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisbzztu00nc19ddc8ingerp",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzztu00ne19ddoa2oo0b3",
"routeId": "cmisbzztt00n719ddzm176fq0",
"moleculeId": "izg3ms3ho4bvgh7fljnqjg09",
"parentId": "cmisbzztu00nc19ddc8ingerp",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "izg3ms3ho4bvgh7fljnqjg09",
"inchikey": "COWZPSUDTMGBAT-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(Br)s1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}