Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1cnc(C2(OCOC)CCC2)s1
InChiKey
AQUBYSAFAFPCDK-UHFFFAOYSA-N
Route Content Hash
c46548a88b7baaa9b70b2cfcf1ea7cc1fe75b718ec8f2e55ae10802e7ca1f7eb
Route Signature
35dca9eefb784bab8563e4657dcf611eec9326dba1d6810ae733b6d24f182757
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": "cmisbzzzu019u19ddf4jl5962",
"signature": "35dca9eefb784bab8563e4657dcf611eec9326dba1d6810ae733b6d24f182757",
"contentHash": "c46548a88b7baaa9b70b2cfcf1ea7cc1fe75b718ec8f2e55ae10802e7ca1f7eb",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzzu019t19dd9mhtnsj8",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08906",
"moleculeId": "j0yvncuvybj3430nc06aa6n5",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "j0yvncuvybj3430nc06aa6n5",
"inchikey": "AQUBYSAFAFPCDK-UHFFFAOYSA-N",
"smiles": "CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1cnc(C2(OCOC)CCC2)s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzzv019v19dd9a3tz3k1",
"routeId": "cmisbzzzu019u19ddf4jl5962",
"moleculeId": "j0yvncuvybj3430nc06aa6n5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110281842A1;0450;1128606\",\"rsmi\":\"Cl[Sn:5]([CH2:4][CH2:3][CH2:2][CH3:1])([CH2:6][CH2:7][CH2:8][CH3:9])[CH2:10][CH2:11][CH2:12][CH3:13].[cH:14]1[cH:15][n:16][c:17]([C:18]2([O:19][CH2:20][O:21][CH3:22])[CH2:23][CH2:24][CH2:25]2)[s:26]1>C1CCOC1.CC(C)NC(C)C.[Li+]>[CH3:1][CH2:2][CH2:3][CH2:4][Sn:5]([CH2:6][CH2:7][CH2:8][CH3:9])([CH2:10][CH2:11][CH2:12][CH3:13])[c:14]1[cH:15][n:16][c:17]([C:18]2([O:19][CH2:20][O:21][CH3:22])[CH2:23][CH2:24][CH2:25]2)[s:26]1\"}",
"molecule": {
"id": "j0yvncuvybj3430nc06aa6n5",
"inchikey": "AQUBYSAFAFPCDK-UHFFFAOYSA-N",
"smiles": "CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1cnc(C2(OCOC)CCC2)s1"
},
"children": [
{
"id": "cmisbzzzv019w19ddlg45mjf9",
"routeId": "cmisbzzzu019u19ddf4jl5962",
"moleculeId": "sbqncooxblmiq1ptix9zt3ee",
"parentId": "cmisbzzzv019v19dd9a3tz3k1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sbqncooxblmiq1ptix9zt3ee",
"inchikey": "GCTFWCDSFPMHHS-UHFFFAOYSA-M",
"smiles": "CCC[CH2][Sn]([Cl])([CH2]CCC)[CH2]CCC"
},
"children": []
},
{
"id": "cmisbzzzv019x19ddeqq8d28k",
"routeId": "cmisbzzzu019u19ddf4jl5962",
"moleculeId": "bq3zvfadi57ctz5d0gl0ck0g",
"parentId": "cmisbzzzv019v19dd9a3tz3k1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110281842A1;0449;1128605\",\"rsmi\":\"Cl[CH2:3][O:2][CH3:1].[OH:4][C:5]1([c:6]2[n:7][cH:8][cH:9][s:10]2)[CH2:11][CH2:12][CH2:13]1>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][CH2:3][O:4][C:5]1([c:6]2[n:7][cH:8][cH:9][s:10]2)[CH2:11][CH2:12][CH2:13]1\"}",
"molecule": {
"id": "bq3zvfadi57ctz5d0gl0ck0g",
"inchikey": "PYNAIDOJTJGDKR-UHFFFAOYSA-N",
"smiles": "COCOC1(c2nccs2)CCC1"
},
"children": [
{
"id": "cmisbzzzv019y19ddoszi7l7w",
"routeId": "cmisbzzzu019u19ddf4jl5962",
"moleculeId": "y4jy7z9mxpps4g7s3hzy3y7c",
"parentId": "cmisbzzzv019x19ddeqq8d28k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y4jy7z9mxpps4g7s3hzy3y7c",
"inchikey": "XJUZRXYOEPSWMB-UHFFFAOYSA-N",
"smiles": "COCCl"
},
"children": []
},
{
"id": "cmisbzzzv019z19ddv17a227p",
"routeId": "cmisbzzzu019u19ddf4jl5962",
"moleculeId": "xo6amtf8htg1xitmz6tv6e7x",
"parentId": "cmisbzzzv019x19ddeqq8d28k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110281842A1;0448;1128604\",\"rsmi\":\"[O:1]=[C:2]1[CH2:8][CH2:9][CH2:10]1.[cH:3]1[n:4][cH:5][cH:6][s:7]1>C1CCOC1.[Li]CCCC>[OH:1][C:2]1([c:3]2[n:4][cH:5][cH:6][s:7]2)[CH2:8][CH2:9][CH2:10]1\"}",
"molecule": {
"id": "xo6amtf8htg1xitmz6tv6e7x",
"inchikey": "DZVAUUDEBFFNFY-UHFFFAOYSA-N",
"smiles": "OC1(c2nccs2)CCC1"
},
"children": [
{
"id": "cmisbzzzv01a019ddufc0jeoa",
"routeId": "cmisbzzzu019u19ddf4jl5962",
"moleculeId": "qlm9amakenn29k37t0astzhb",
"parentId": "cmisbzzzv019z19ddv17a227p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qlm9amakenn29k37t0astzhb",
"inchikey": "SHQSVMDWKBRBGB-UHFFFAOYSA-N",
"smiles": "O=C1CCC1"
},
"children": []
},
{
"id": "cmisbzzzw01a119ddt9zyjyfq",
"routeId": "cmisbzzzu019u19ddf4jl5962",
"moleculeId": "ja5mq3nwbqwnkig029d6snaj",
"parentId": "cmisbzzzv019z19ddv17a227p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ja5mq3nwbqwnkig029d6snaj",
"inchikey": "FZWLAAWBMGSTSO-UHFFFAOYSA-N",
"smiles": "c1cscn1"
},
"children": []
}
]
}
]
}
]
}
}