Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)O)cc1
InChiKey
UTGDBVYKDXIHQN-UHFFFAOYSA-N
Route Content Hash
1c74a75b0299b9965a678d9df7bc41da98ef63d2adde93477212f51915fec43c
Route Signature
8dc361915f9d8a44f0f3304d92ea818f89fcfeca2df7dd790a84680d66cdc739
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": "cmisbzzs500hh19dde8ztiosf",
"signature": "8dc361915f9d8a44f0f3304d92ea818f89fcfeca2df7dd790a84680d66cdc739",
"contentHash": "1c74a75b0299b9965a678d9df7bc41da98ef63d2adde93477212f51915fec43c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzs500hg19ddwrygx8nh",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09792",
"moleculeId": "gzwbg86sc994qlolsx7hnepn",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "gzwbg86sc994qlolsx7hnepn",
"inchikey": "UTGDBVYKDXIHQN-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzs500hi19ddjjanxyvh",
"routeId": "cmisbzzs500hh19dde8ztiosf",
"moleculeId": "gzwbg86sc994qlolsx7hnepn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080287424A1;0240;633893\",\"rsmi\":\"O=[C:7]([c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:23][cH:22]1)[CH2:8][CH2:9][C:10](=O)[c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1.[NH2:17][CH2:18][C:19](=[O:20])[OH:21]>CC(=O)O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[n:17]2[CH2:18][C:19](=[O:20])[OH:21])[cH:22][cH:23]1\"}",
"molecule": {
"id": "gzwbg86sc994qlolsx7hnepn",
"inchikey": "UTGDBVYKDXIHQN-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)O)cc1"
},
"children": [
{
"id": "cmisbzzs500hj19ddo4h0jyr0",
"routeId": "cmisbzzs500hh19dde8ztiosf",
"moleculeId": "o8vq1z54noahvpmmv0eanob4",
"parentId": "cmisbzzs500hi19ddjjanxyvh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080287424A1;0239;633892\",\"rsmi\":\"Br[CH2:10][C:11](=[O:12])[c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[CH3:9])[cH:19][cH:20]1>CC(C)(C)O.CCNCC.Cc1ccccc1.Cl.Cl.[Zn+2]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[CH2:9][CH2:10][C:11](=[O:12])[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "o8vq1z54noahvpmmv0eanob4",
"inchikey": "ZNZJJYOOOWCSFW-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)CCC(=O)c2ccccc2)cc1"
},
"children": [
{
"id": "cmisbzzs600hl19ddbhaijly9",
"routeId": "cmisbzzs500hh19dde8ztiosf",
"moleculeId": "srxoteu5ytsr4sspzvtm3vc4",
"parentId": "cmisbzzs500hj19ddo4h0jyr0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "srxoteu5ytsr4sspzvtm3vc4",
"inchikey": "NTPLXRHDUXRPNE-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(C)=O)cc1"
},
"children": []
},
{
"id": "cmisbzzs600hm19dd180y8q8w",
"routeId": "cmisbzzs500hh19dde8ztiosf",
"moleculeId": "tkfga6keh1fleq5q8cqc1gkd",
"parentId": "cmisbzzs500hj19ddo4h0jyr0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tkfga6keh1fleq5q8cqc1gkd",
"inchikey": "LIGACIXOYTUXAW-UHFFFAOYSA-N",
"smiles": "O=C(CBr)c1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisbzzs600hk19ddjea4agpb",
"routeId": "cmisbzzs500hh19dde8ztiosf",
"moleculeId": "sq9r98adsqze1iv69oi4fyr6",
"parentId": "cmisbzzs500hi19ddjjanxyvh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sq9r98adsqze1iv69oi4fyr6",
"inchikey": "DHMQDGOQFOQNFH-UHFFFAOYSA-N",
"smiles": "NCC(=O)O"
},
"children": []
}
]
}
}