Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)OCC1=CS[C@@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)O
InChiKey
XBJDMAQPABVBAB-SSDMNJCBSA-N
Route Content Hash
89429fbffd4d725420ad49345b2c7beb79396b027f000e48c4c8e54f0ee28b44
Route Signature
fb05e4a3e8c6cf425ff8527fad6b91a56e68b17dab990f845ce8e3265fb177ca
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": "cmisbzt9701ubxvddqb3skz8m",
"signature": "fb05e4a3e8c6cf425ff8527fad6b91a56e68b17dab990f845ce8e3265fb177ca",
"contentHash": "89429fbffd4d725420ad49345b2c7beb79396b027f000e48c4c8e54f0ee28b44",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzt9601uaxvddinsx3wwv",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-155/190",
"moleculeId": "ontqb6c8ebyvrlhq1wp18ldy",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ontqb6c8ebyvrlhq1wp18ldy",
"inchikey": "XBJDMAQPABVBAB-SSDMNJCBSA-N",
"smiles": "CC(=O)OCC1=CS[C@@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt9701ucxvdda4knkf9e",
"routeId": "cmisbzt9701ubxvddqb3skz8m",
"moleculeId": "ontqb6c8ebyvrlhq1wp18ldy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ontqb6c8ebyvrlhq1wp18ldy",
"inchikey": "XBJDMAQPABVBAB-SSDMNJCBSA-N",
"smiles": "CC(=O)OCC1=CS[C@@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)O"
},
"children": [
{
"id": "cmisbzt9701udxvdd0vqvn2pw",
"routeId": "cmisbzt9701ubxvddqb3skz8m",
"moleculeId": "vljk8lm2pf137520y0amqrf4",
"parentId": "cmisbzt9701ucxvdda4knkf9e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "vljk8lm2pf137520y0amqrf4",
"inchikey": "XIURVHNZVLADCM-WPZCJLIBSA-N",
"smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1"
},
"children": [
{
"id": "cmisbzt9701uexvddxukqz7en",
"routeId": "cmisbzt9701ubxvddqb3skz8m",
"moleculeId": "ynbe20ukrjxxvp55rjgxn2u4",
"parentId": "cmisbzt9701udxvdd0vqvn2pw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ynbe20ukrjxxvp55rjgxn2u4",
"inchikey": "XIURVHNZVLADCM-IUODEOHRSA-M",
"smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1"
},
"children": []
}
]
}
]
}
}