Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)C(CBr)=CS[C@H]12
InChiKey
XLWIDGHQXDDJIL-GCZXYKMCSA-N
Route Signature
fd231cc07ca48d2a9288eae2e1d378643941f9b309d8276240176f38476453a1
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d23423462c7dece45e11e87a",
"signature": "fd231cc07ca48d2a9288eae2e1d378643941f9b309d8276240176f38476453a1",
"contentHash": "b6d442bf946c09903067dd5bb41c4644eb5f47dfdf4aaf8720920cb0e8b90b3f",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_ce864dcb12d4d1b5632251a5",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-011/190",
"moleculeId": "sa_f7373c12483a26ee0d87cfe7",
"smiles": "O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)C(CBr)=CS[C@H]12",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_f7373c12483a26ee0d87cfe7",
"inchikey": "XLWIDGHQXDDJIL-GCZXYKMCSA-N",
"smiles": "O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)C(CBr)=CS[C@H]12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18197",
"routeId": "sa_d23423462c7dece45e11e87a",
"moleculeId": "sa_f7373c12483a26ee0d87cfe7",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f7373c12483a26ee0d87cfe7",
"inchikey": "XLWIDGHQXDDJIL-GCZXYKMCSA-N",
"smiles": "O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)C(CBr)=CS[C@H]12"
},
"smiles": "O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)C(CBr)=CS[C@H]12",
"reactionStepId": "sa_299d9bbbe1d66ca3e155d0aa",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_299d9bbbe1d66ca3e155d0aa",
"reactionHash": "6fef123771c94eff18d66a3b3db5efc6dcac403db248a1c35ef9275af1c45945"
},
"children": [
{
"id": "18198",
"routeId": "sa_d23423462c7dece45e11e87a",
"moleculeId": "sa_70f4de2e51ba34b93e025a04",
"parentId": "18197",
"isLeaf": true,
"molecule": {
"id": "sa_70f4de2e51ba34b93e025a04",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"smiles": "Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18199",
"routeId": "sa_d23423462c7dece45e11e87a",
"moleculeId": "sa_1052407dab2483eefa9ecb0e",
"parentId": "18197",
"isLeaf": false,
"molecule": {
"id": "sa_1052407dab2483eefa9ecb0e",
"inchikey": "XBJDMAQPABVBAB-SSDMNJCBSA-N",
"smiles": "CC(=O)OCC1=CS[C@@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)O"
},
"smiles": "CC(=O)OCC1=CS[C@@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)O",
"reactionStepId": "sa_2f3115818d7c497b8c6c4bc9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2f3115818d7c497b8c6c4bc9",
"reactionHash": "3d03d3ad8ef7a7ad6da4591e577552b044111f7af11d10c9d6c5eab862435c8c"
},
"children": [
{
"id": "18200",
"routeId": "sa_d23423462c7dece45e11e87a",
"moleculeId": "sa_dda7ba809ffc65d6873f7b92",
"parentId": "18199",
"isLeaf": false,
"molecule": {
"id": "sa_dda7ba809ffc65d6873f7b92",
"inchikey": "XIURVHNZVLADCM-WPZCJLIBSA-N",
"smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1"
},
"smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1",
"reactionStepId": "sa_ec6de0cf2ac6143785c36808",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_ec6de0cf2ac6143785c36808",
"reactionHash": "35bcda093f893c750d435c0556cb9abcc9d1f43e3b977895274a9d4876693b31"
},
"children": [
{
"id": "18201",
"routeId": "sa_d23423462c7dece45e11e87a",
"moleculeId": "sa_6f4e4e01d43a7aaa540637a0",
"parentId": "18200",
"isLeaf": true,
"molecule": {
"id": "sa_6f4e4e01d43a7aaa540637a0",
"inchikey": "XIURVHNZVLADCM-IUODEOHRSA-M",
"smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1"
},
"smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}