Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)c1[nH]c(=N)sc1Br
InChiKey
ACKLPWWFGUPXSM-UHFFFAOYSA-N
Route Content Hash
6093ba300f2158f530ec16041c91f2de4717b74bc2d39ce81c87c5ea8a81174b
Route Signature
d1fe87c59df5805da5aceb9e279ee95f5546b21f8f0aee12fda3d0b2a195e222
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzsm00j419ddqiz5ls2t",
"signature": "d1fe87c59df5805da5aceb9e279ee95f5546b21f8f0aee12fda3d0b2a195e222",
"contentHash": "6093ba300f2158f530ec16041c91f2de4717b74bc2d39ce81c87c5ea8a81174b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzsm00j319ddb60mch94",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-07430",
"moleculeId": "pxbknk9n5v8bckhoj6upvbpl",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pxbknk9n5v8bckhoj6upvbpl",
"inchikey": "ACKLPWWFGUPXSM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1[nH]c(=N)sc1Br"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzsn00j519ddp4dqob9m",
"routeId": "cmisbzzsm00j419ddqiz5ls2t",
"moleculeId": "pxbknk9n5v8bckhoj6upvbpl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100274051A1;1158;965858\",\"rsmi\":\"O=C1CCC(=O)N1[Br:7].[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][s:8][c:9]([NH2:10])[n:11]1>CCCCCC.ClC(Cl)(Cl)Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[c:6]([Br:7])[s:8][c:9]([NH2:10])[n:11]1\"}",
"molecule": {
"id": "pxbknk9n5v8bckhoj6upvbpl",
"inchikey": "ACKLPWWFGUPXSM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1[nH]c(=N)sc1Br"
},
"children": [
{
"id": "cmisbzzsn00j619ddjfbstkus",
"routeId": "cmisbzzsm00j419ddqiz5ls2t",
"moleculeId": "s61shoxqp6hs78avv4h3amah",
"parentId": "cmisbzzsn00j519ddp4dqob9m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100274051A1;1080;965850\",\"rsmi\":\"O=[C:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[CH2:6]Br.[S:7]=[C:8]([NH2:9])[NH2:10]>CCO.O=C(O)O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][s:7][c:8]([NH2:9])[n:10]1\"}",
"molecule": {
"id": "s61shoxqp6hs78avv4h3amah",
"inchikey": "CUWZBHVYLVGOAB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1csc(N)n1"
},
"children": [
{
"id": "cmisbzzsn00j819ddxg4m5ifh",
"routeId": "cmisbzzsm00j419ddqiz5ls2t",
"moleculeId": "fwjtvvv7wsuy5a7g2y4sib3j",
"parentId": "cmisbzzsn00j619ddjfbstkus",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fwjtvvv7wsuy5a7g2y4sib3j",
"inchikey": "SAIRZMWXVJEBMO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(=O)CBr"
},
"children": []
},
{
"id": "cmisbzzsn00j919ddlqicoevv",
"routeId": "cmisbzzsm00j419ddqiz5ls2t",
"moleculeId": "s7b8vbbpauxi0myjj3e42jsu",
"parentId": "cmisbzzsn00j619ddjfbstkus",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s7b8vbbpauxi0myjj3e42jsu",
"inchikey": "UMGDCJDMYOKAJW-UHFFFAOYSA-N",
"smiles": "N=C(N)S"
},
"children": []
}
]
},
{
"id": "cmisbzzsn00j719dda1lchkwb",
"routeId": "cmisbzzsm00j419ddqiz5ls2t",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzzsn00j519ddp4dqob9m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
}