Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc2ncc3c(N)nc(-c4cncc(OCCNCc5ccc(F)cc5)c4)cc3c2cc1OC
InChiKey
AIBFUOSTUVSFPL-UHFFFAOYSA-N
Route Signature
4c77bc5818aeed49bfdd137c8f1620cc4be7c76787855134bceca3fc893e75e9
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsxx00gnxvdd13cnv36s",
"signature": "4c77bc5818aeed49bfdd137c8f1620cc4be7c76787855134bceca3fc893e75e9",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzsxx00gmxvdde1z51s59",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-040/190",
"moleculeId": "descvy2hnua6kgiqh38m5c28",
"routeLength": 3,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "descvy2hnua6kgiqh38m5c28",
"inchikey": "AIBFUOSTUVSFPL-UHFFFAOYSA-N",
"smiles": "COc1cc2ncc3c(N)nc(-c4cncc(OCCNCc5ccc(F)cc5)c4)cc3c2cc1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsxy00goxvddl73gcdrj",
"routeId": "cmisbzsxx00gnxvdd13cnv36s",
"moleculeId": "descvy2hnua6kgiqh38m5c28",
"parentId": null,
"reactionStepId": "ilvm6bx177ayym5rvqitel6v",
"isLeaf": false,
"molecule": {
"id": "descvy2hnua6kgiqh38m5c28",
"inchikey": "AIBFUOSTUVSFPL-UHFFFAOYSA-N",
"smiles": "COc1cc2ncc3c(N)nc(-c4cncc(OCCNCc5ccc(F)cc5)c4)cc3c2cc1OC"
},
"reactionStep": {
"id": "ilvm6bx177ayym5rvqitel6v",
"reactionHash": "5ed0d32641e3edce7a70a41f8b6695cccad5cd2740de0d0115f3d35498d4cbc5",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsxy00gpxvddppql6cdy",
"routeId": "cmisbzsxx00gnxvdd13cnv36s",
"moleculeId": "stof698l231q16gh22letwc4",
"parentId": "cmisbzsxy00goxvddl73gcdrj",
"reactionStepId": "tchciejr668kyr7ekdf4hrnt",
"isLeaf": false,
"molecule": {
"id": "stof698l231q16gh22letwc4",
"inchikey": "JOPCMSKRBTXSMV-UHFFFAOYSA-N",
"smiles": "COc1cc2ncc3c(N)nc(-c4cncc(OCCN(Cc5ccc(F)cc5)C(=O)OC(C)(C)C)c4)cc3c2cc1OC"
},
"reactionStep": {
"id": "tchciejr668kyr7ekdf4hrnt",
"reactionHash": "d11fbe167631002020adb1b3661c18e5cd36851c77f1f63b230b15aa1e82a359",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsxy00gqxvdd9ktdzho2",
"routeId": "cmisbzsxx00gnxvdd13cnv36s",
"moleculeId": "sjg64tawanb6b6x43y2rfipk",
"parentId": "cmisbzsxy00gpxvddppql6cdy",
"reactionStepId": "xesr9fvkn3v96y37j2h36ecy",
"isLeaf": false,
"molecule": {
"id": "sjg64tawanb6b6x43y2rfipk",
"inchikey": "ZBIPSIWRTOSOAC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cncc(OCCN(Cc2ccc(F)cc2)C(=O)OC(C)(C)C)c1"
},
"reactionStep": {
"id": "xesr9fvkn3v96y37j2h36ecy",
"reactionHash": "a9591e48fef81c6396892f94235c24edd7fb669edb163988f908c91346adfbdc",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsxy00gtxvdd8ytvrmez",
"routeId": "cmisbzsxx00gnxvdd13cnv36s",
"moleculeId": "wm9bpnb8fuono7nexmp0tllw",
"parentId": "cmisbzsxy00gqxvdd9ktdzho2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wm9bpnb8fuono7nexmp0tllw",
"inchikey": "NNFGOAWCKXSWPT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N(CCO)Cc1ccc(F)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsxy00guxvddjvhfhgvc",
"routeId": "cmisbzsxx00gnxvdd13cnv36s",
"moleculeId": "btrat1p1703f42wp760pjtcl",
"parentId": "cmisbzsxy00gqxvdd9ktdzho2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "btrat1p1703f42wp760pjtcl",
"inchikey": "KJJSHOHQQHACLE-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cncc(O)c1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzsxy00grxvdd94c51p44",
"routeId": "cmisbzsxx00gnxvdd13cnv36s",
"moleculeId": "mnw90154dkxxisp0wimjw62o",
"parentId": "cmisbzsxy00gpxvddppql6cdy",
"reactionStepId": "b4vvdwysle34wgbastutx0r7",
"isLeaf": false,
"molecule": {
"id": "mnw90154dkxxisp0wimjw62o",
"inchikey": "ZHCWDEJQYMLFKE-UHFFFAOYSA-N",
"smiles": "COc1cc2ncc(C#N)c(C)c2cc1OC"
},
"reactionStep": {
"id": "b4vvdwysle34wgbastutx0r7",
"reactionHash": "a06b2bbb6b0479c06f621cff7b9f0918fcc5067794f5a0dccd8ab0ce8dc2cfc7",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsxy00gvxvddg4e33m24",
"routeId": "cmisbzsxx00gnxvdd13cnv36s",
"moleculeId": "kzjcwgp40obodoo7xkbfdgy6",
"parentId": "cmisbzsxy00grxvdd94c51p44",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kzjcwgp40obodoo7xkbfdgy6",
"inchikey": "BKPGYZDUUUJINL-UHFFFAOYSA-N",
"smiles": "COc1cc2nc(Cl)c(C#N)c(C)c2cc1OC"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzsxy00gsxvddcrkfbxz1",
"routeId": "cmisbzsxx00gnxvdd13cnv36s",
"moleculeId": "hwsmjs3o0ktc6l7ztk4ti64e",
"parentId": "cmisbzsxy00gpxvddppql6cdy",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hwsmjs3o0ktc6l7ztk4ti64e",
"inchikey": "XGIUDIMNNMKGDE-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)[N-][Si](C)(C)C"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}