Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)Oc1ccc(OCc2ccccc2)cc1Br
InChiKey
JFSADQPUAJULNM-UHFFFAOYSA-N
Route Content Hash
ff2443f59205ba6e7de3155f222560ec4caa64b7f1c1ab4ee103edaba7464ef3
Route Signature
ec553ec79fdba1eae97907eb7da654cce9861143ec76a88c587025b6f7ce9a6d
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0csb00cha8ddl0ilaxjw",
"signature": "b69be268e17f34b71617429139d58dc34f829454ba060d812f159c7ef1c1bd4d",
"contentHash": "840744a5eaff6a25c5341e78af4989ef264c7a4c67d82dee7df32240a2d9119f",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0csa00cea8dds872lm5b",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09868",
"moleculeId": "q1cn6yx600cdn5i92ag2u81n",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "q1cn6yx600cdn5i92ag2u81n",
"inchikey": "JFSADQPUAJULNM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(OCc2ccccc2)cc1Br"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0csb00cia8ddvgukbt67",
"routeId": "cmisc0csb00cha8ddl0ilaxjw",
"moleculeId": "q1cn6yx600cdn5i92ag2u81n",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100048453A1;0115;839689\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][c:9]1[c:10]([Br:11])[cH:12][c:13]([O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:22][cH:23]1>ClCCl.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[c:10]([Br:11])[cH:12][c:13]([O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:22][cH:23]1\"}",
"molecule": {
"id": "q1cn6yx600cdn5i92ag2u81n",
"inchikey": "JFSADQPUAJULNM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(OCc2ccccc2)cc1Br"
},
"children": [
{
"id": "cmisc0csb00cja8dd848fn5hm",
"routeId": "cmisc0csb00cha8ddl0ilaxjw",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisc0csb00cia8ddvgukbt67",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisc0csc00cka8dda58ganxr",
"routeId": "cmisc0csb00cha8ddl0ilaxjw",
"moleculeId": "zeeciqa3ga8t3siditk9hj96",
"parentId": "cmisc0csb00cia8ddvgukbt67",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zeeciqa3ga8t3siditk9hj96",
"inchikey": "HIGLPWLKZYKDNL-UHFFFAOYSA-N",
"smiles": "Oc1ccc(OCc2ccccc2)cc1Br"
},
"children": []
}
]
}
}