Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccccc2)c2c(N)ncnc21
InChiKey
ABYOCCRGYFOCPN-AXYPVASZSA-N
Route Content Hash
4edf538ed05276d1996e36f00579f65755d4a29be0ca2402ec713e2cbb12ee60
Route Signature
85c0e79ba966508f1f48f24b65e7920b539e59af192975806342bb7e8b071e0e
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt5u01dnxvdda7hvczos",
"signature": "85c0e79ba966508f1f48f24b65e7920b539e59af192975806342bb7e8b071e0e",
"contentHash": "4edf538ed05276d1996e36f00579f65755d4a29be0ca2402ec713e2cbb12ee60",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzt5u01dmxvddi9ikj8t0",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-118/190",
"moleculeId": "ehte68odyn0sabkntl3ef6xj",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ehte68odyn0sabkntl3ef6xj",
"inchikey": "ABYOCCRGYFOCPN-AXYPVASZSA-N",
"smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccccc2)c2c(N)ncnc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt5v01doxvddjosmfpwa",
"routeId": "cmisbzt5u01dnxvdda7hvczos",
"moleculeId": "ehte68odyn0sabkntl3ef6xj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ehte68odyn0sabkntl3ef6xj",
"inchikey": "ABYOCCRGYFOCPN-AXYPVASZSA-N",
"smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccccc2)c2c(N)ncnc21"
},
"children": [
{
"id": "cmisbzt5v01dpxvdd3j6uigsl",
"routeId": "cmisbzt5u01dnxvdda7hvczos",
"moleculeId": "gvamlvw3utxap3vaq9m5eupc",
"parentId": "cmisbzt5v01doxvddjosmfpwa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "gvamlvw3utxap3vaq9m5eupc",
"inchikey": "VDPOJGOZLKLNFY-YUTYNTIBSA-N",
"smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(I)c2c(N)ncnc21"
},
"children": [
{
"id": "cmisbzt5v01drxvdde6r2ct10",
"routeId": "cmisbzt5u01dnxvdda7hvczos",
"moleculeId": "egok69ycchydsn41ej353lr0",
"parentId": "cmisbzt5v01dpxvdd3j6uigsl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "egok69ycchydsn41ej353lr0",
"inchikey": "ODKUXJSLAHGUCM-BJVCMNDESA-N",
"smiles": "C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cc(I)c2c(Cl)ncnc21"
},
"children": [
{
"id": "cmisbzt5v01dtxvddrccg5nvg",
"routeId": "cmisbzt5u01dnxvdda7hvczos",
"moleculeId": "pdikun03xgdoqef8domu936r",
"parentId": "cmisbzt5v01drxvdde6r2ct10",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pdikun03xgdoqef8domu936r",
"inchikey": "QJZSLTLDMBDKOU-VBHQRPIPSA-N",
"smiles": "C[C@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1"
},
"children": []
},
{
"id": "cmisbzt5v01duxvddjsqu6kv2",
"routeId": "cmisbzt5u01dnxvdda7hvczos",
"moleculeId": "c799txwsfswspjq5o9kqs6cv",
"parentId": "cmisbzt5v01drxvdde6r2ct10",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c799txwsfswspjq5o9kqs6cv",
"inchikey": "CBWBJFJMNBPWAL-UHFFFAOYSA-N",
"smiles": "Clc1nc[nH]c2ncc(I)c1-2"
},
"children": []
}
]
},
{
"id": "cmisbzt5v01dsxvddk0e2x8xo",
"routeId": "cmisbzt5u01dnxvdda7hvczos",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzt5v01dpxvdd3j6uigsl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
},
{
"id": "cmisbzt5v01dqxvddnp7yzvir",
"routeId": "cmisbzt5u01dnxvdda7hvczos",
"moleculeId": "wyu0ac67w7zr1yrh8gd7rvdj",
"parentId": "cmisbzt5v01doxvddjosmfpwa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wyu0ac67w7zr1yrh8gd7rvdj",
"inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1"
},
"children": []
}
]
}
}