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 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzsy00k819ddmoei4w7x",
"signature": "ec553ec79fdba1eae97907eb7da654cce9861143ec76a88c587025b6f7ce9a6d",
"contentHash": "ff2443f59205ba6e7de3155f222560ec4caa64b7f1c1ab4ee103edaba7464ef3",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzsy00k719ddrifxc2z6",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"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": 1
},
"rootNode": {
"id": "cmisbzzsz00k919ddw5ky9kc4",
"routeId": "cmisbzzsy00k819ddmoei4w7x",
"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": "cmisbzzsz00ka19ddhfchshwh",
"routeId": "cmisbzzsy00k819ddmoei4w7x",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzzsz00k919ddw5ky9kc4",
"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": "cmisbzzsz00kb19dd4gm64un3",
"routeId": "cmisbzzsy00k819ddmoei4w7x",
"moleculeId": "zeeciqa3ga8t3siditk9hj96",
"parentId": "cmisbzzsz00k919ddw5ky9kc4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100048453A1;0114;839688\",\"rsmi\":\"Br[Br:4].[OH:1][c:2]1[cH:3][cH:5][c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16]1>CO.ClCCl.O=C(O)O.[Ca+2]>[OH:1][c:2]1[c:3]([Br:4])[cH:5][c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16]1\"}",
"molecule": {
"id": "zeeciqa3ga8t3siditk9hj96",
"inchikey": "HIGLPWLKZYKDNL-UHFFFAOYSA-N",
"smiles": "Oc1ccc(OCc2ccccc2)cc1Br"
},
"children": [
{
"id": "cmisbzzsz00kc19ddwrtwf8cq",
"routeId": "cmisbzzsy00k819ddmoei4w7x",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisbzzsz00kb19dd4gm64un3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisbzzsz00kd19dd2au8ss79",
"routeId": "cmisbzzsy00k819ddmoei4w7x",
"moleculeId": "bgvfm5nvadwgbgo0oxg9hslz",
"parentId": "cmisbzzsz00kb19dd4gm64un3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bgvfm5nvadwgbgo0oxg9hslz",
"inchikey": "VYQNWZOUAUKGHI-UHFFFAOYSA-N",
"smiles": "Oc1ccc(OCc2ccccc2)cc1"
},
"children": []
}
]
}
]
}
}