Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Clc1ccc(COc2cccc(CNCC3CC3)c2)cc1
InChiKey
LSCBHYHRBJSWGC-UHFFFAOYSA-N
Route Content Hash
4e58a548d7819b42b3208aac30f7432ee25596d575d52611d615f0ac23294546
Route Signature
95f4e8c158f775a33642bb89f5b82d9c025d66b1f97f3eb5c40024d662c379aa
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": "cmisbzzrz00gs19ddt4qox5wc",
"signature": "95f4e8c158f775a33642bb89f5b82d9c025d66b1f97f3eb5c40024d662c379aa",
"contentHash": "4e58a548d7819b42b3208aac30f7432ee25596d575d52611d615f0ac23294546",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0crn00aaa8ddtmxbp24c",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07823",
"moleculeId": "iirnl2r4lnm7vdjfob2xe07e",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "iirnl2r4lnm7vdjfob2xe07e",
"inchikey": "LSCBHYHRBJSWGC-UHFFFAOYSA-N",
"smiles": "Clc1ccc(COc2cccc(CNCC3CC3)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzrz00gt19ddqkee8jfk",
"routeId": "cmisbzzrz00gs19ddt4qox5wc",
"moleculeId": "iirnl2r4lnm7vdjfob2xe07e",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05550292;;342733\",\"rsmi\":\"O=[CH:13][c:12]1[cH:11][cH:10][cH:9][c:8]([O:7][CH2:6][c:5]2[cH:4][cH:3][c:2]([Cl:1])[cH:21][cH:20]2)[cH:19]1.[NH2:14][CH2:15][CH:16]1[CH2:17][CH2:18]1>CO.ClC(Cl)Cl.B.[Na+]>[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][O:7][c:8]2[cH:9][cH:10][cH:11][c:12]([CH2:13][NH:14][CH2:15][CH:16]3[CH2:17][CH2:18]3)[cH:19]2)[cH:20][cH:21]1\"}",
"molecule": {
"id": "iirnl2r4lnm7vdjfob2xe07e",
"inchikey": "LSCBHYHRBJSWGC-UHFFFAOYSA-N",
"smiles": "Clc1ccc(COc2cccc(CNCC3CC3)c2)cc1"
},
"children": [
{
"id": "cmisbzzs000gu19dd7gom4t60",
"routeId": "cmisbzzrz00gs19ddt4qox5wc",
"moleculeId": "ggzskanesjmhjhgnfgtvsa99",
"parentId": "cmisbzzrz00gt19ddqkee8jfk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ggzskanesjmhjhgnfgtvsa99",
"inchikey": "IGSKHXTUVXSOMB-UHFFFAOYSA-N",
"smiles": "NCC1CC1"
},
"children": []
},
{
"id": "cmisbzzs000gv19dd69wm80eu",
"routeId": "cmisbzzrz00gs19ddt4qox5wc",
"moleculeId": "reqxgjeah9vwjfnibie8gsg8",
"parentId": "cmisbzzrz00gt19ddqkee8jfk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05550292;;342731\",\"rsmi\":\"Cl[CH2:7][c:8]1[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]1.[O:1]=[CH:2][c:3]1[cH:4][c:5]([OH:6])[cH:15][cH:16][cH:17]1>CCOC(C)=O.CN(C)C=O.O.O=C(O)O.[K+].[K+]>[O:1]=[CH:2][c:3]1[cH:4][c:5]([O:6][CH2:7][c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[cH:15][cH:16][cH:17]1\"}",
"molecule": {
"id": "reqxgjeah9vwjfnibie8gsg8",
"inchikey": "SBIKVRRNAVDMQC-UHFFFAOYSA-N",
"smiles": "O=Cc1cccc(OCc2ccc(Cl)cc2)c1"
},
"children": [
{
"id": "cmisbzzs000gw19dddsq27mx7",
"routeId": "cmisbzzrz00gs19ddt4qox5wc",
"moleculeId": "u9wax9icbz72zczcom995z7u",
"parentId": "cmisbzzs000gv19dd69wm80eu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u9wax9icbz72zczcom995z7u",
"inchikey": "JQZAEUFPPSRDOP-UHFFFAOYSA-N",
"smiles": "ClCc1ccc(Cl)cc1"
},
"children": []
},
{
"id": "cmisbzzs000gx19ddj6lbha27",
"routeId": "cmisbzzrz00gs19ddt4qox5wc",
"moleculeId": "rickj3lgpwmisi012fkh23zy",
"parentId": "cmisbzzs000gv19dd69wm80eu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rickj3lgpwmisi012fkh23zy",
"inchikey": "IAVREABSGIHHMO-UHFFFAOYSA-N",
"smiles": "O=Cc1cccc(O)c1"
},
"children": []
}
]
}
]
}
}