Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(Cn2cnc3c(-c4ccco4)nc(I)nc32)cc1
InChiKey
GUDKXSDAJRCSRC-UHFFFAOYSA-N
Route Content Hash
4f163895de85a269fbfd63f84e1c1095a476d3731d92cbe2435a46a6770b9264
Route Signature
b3a80f5aa461f2b21638f8546aed5b9b38b04662d0a279b85c982e84b82f9a6f
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": "cmisbzzxn011l19ddcxwe96rq",
"signature": "b3a80f5aa461f2b21638f8546aed5b9b38b04662d0a279b85c982e84b82f9a6f",
"contentHash": "4f163895de85a269fbfd63f84e1c1095a476d3731d92cbe2435a46a6770b9264",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cvc00o7a8ddsnx10x49",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09966",
"moleculeId": "xodbxvho8hlvguywvffmqbe9",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xodbxvho8hlvguywvffmqbe9",
"inchikey": "GUDKXSDAJRCSRC-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cn2cnc3c(-c4ccco4)nc(I)nc32)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzxo011m19ddkqxm0n42",
"routeId": "cmisbzzxn011l19ddcxwe96rq",
"moleculeId": "xodbxvho8hlvguywvffmqbe9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070203159A1;0094;490130\",\"rsmi\":\"IC[I:20].N[c:19]1[n:18][c:12](-[c:13]2[cH:14][cH:15][cH:16][o:17]2)[c:11]2[n:10][cH:9][n:8]([CH2:7][c:6]3[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:24][cH:23]3)[c:22]2[n:21]1>CC(C)CCON=O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][n:8]2[cH:9][n:10][c:11]3[c:12](-[c:13]4[cH:14][cH:15][cH:16][o:17]4)[n:18][c:19]([I:20])[n:21][c:22]23)[cH:23][cH:24]1\"}",
"molecule": {
"id": "xodbxvho8hlvguywvffmqbe9",
"inchikey": "GUDKXSDAJRCSRC-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cn2cnc3c(-c4ccco4)nc(I)nc32)cc1"
},
"children": [
{
"id": "cmisbzzxo011n19ddgi1x0sru",
"routeId": "cmisbzzxn011l19ddcxwe96rq",
"moleculeId": "abznooose6ej2ssmzxkbpzep",
"parentId": "cmisbzzxo011m19ddkqxm0n42",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070203159A1;0093;490129\",\"rsmi\":\"CCCC[Sn](CCCC)(CCCC)[c:13]1[cH:14][cH:15][cH:16][o:17]1.Cl[c:12]1[c:11]2[n:10][cH:9][n:8]([CH2:7][c:6]3[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:24][cH:23]3)[c:22]2[n:21][c:19]([NH2:20])[n:18]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][n:8]2[cH:9][n:10][c:11]3[c:12](-[c:13]4[cH:14][cH:15][cH:16][o:17]4)[n:18][c:19]([NH2:20])[n:21][c:22]23)[cH:23][cH:24]1\"}",
"molecule": {
"id": "abznooose6ej2ssmzxkbpzep",
"inchikey": "LCUMBBXSKKIJQK-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)cc1"
},
"children": [
{
"id": "cmisbzzxo011p19ddbfjll9vv",
"routeId": "cmisbzzxn011l19ddcxwe96rq",
"moleculeId": "vxi3ldo8ajko8h01v59shz2v",
"parentId": "cmisbzzxo011n19ddgi1x0sru",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vxi3ldo8ajko8h01v59shz2v",
"inchikey": "SANWDQJIWZEKOD-UHFFFAOYSA-N",
"smiles": "CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1ccco1"
},
"children": []
},
{
"id": "cmisbzzxo011q19ddm364o555",
"routeId": "cmisbzzxn011l19ddcxwe96rq",
"moleculeId": "gblqw4db56aqq6kxej6mrbhn",
"parentId": "cmisbzzxo011n19ddgi1x0sru",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070203159A1;0089;490128\",\"rsmi\":\"Cl[CH2:7][c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:20][cH:19]1.[nH:8]1[cH:9][n:10][c:11]2[c:12]([Cl:13])[n:14][c:15]([NH2:16])[n:17][c:18]12>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][n:8]2[cH:9][n:10][c:11]3[c:12]([Cl:13])[n:14][c:15]([NH2:16])[n:17][c:18]23)[cH:19][cH:20]1\"}",
"molecule": {
"id": "gblqw4db56aqq6kxej6mrbhn",
"inchikey": "LEXCEQVTQKBTBX-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cn2cnc3c(Cl)nc(N)nc32)cc1"
},
"children": [
{
"id": "cmisbzzxp011r19ddfjqvgfpj",
"routeId": "cmisbzzxn011l19ddcxwe96rq",
"moleculeId": "jct4votr32shupkbsggfel6z",
"parentId": "cmisbzzxo011q19ddm364o555",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jct4votr32shupkbsggfel6z",
"inchikey": "MOHYOXXOKFQHDC-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCl)cc1"
},
"children": []
},
{
"id": "cmisbzzxp011s19ddh74gnkxg",
"routeId": "cmisbzzxn011l19ddcxwe96rq",
"moleculeId": "le67nj2empt1bvlf88r9016f",
"parentId": "cmisbzzxo011q19ddm364o555",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "le67nj2empt1bvlf88r9016f",
"inchikey": "RYYIULNRIVUMTQ-UHFFFAOYSA-N",
"smiles": "Nc1nc(Cl)c2[nH]cnc2n1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzxo011o19ddlg1kcvid",
"routeId": "cmisbzzxn011l19ddcxwe96rq",
"moleculeId": "asvyt8ifprqnemm0e7d1h9y9",
"parentId": "cmisbzzxo011m19ddkqxm0n42",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "asvyt8ifprqnemm0e7d1h9y9",
"inchikey": "NZZFYRREKKOMAT-UHFFFAOYSA-N",
"smiles": "ICI"
},
"children": []
}
]
}
}