Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(C(=O)Cl)cccc1C(=O)c1ccc(Cl)cc1
InChiKey
HPEKETAQZBJZOJ-UHFFFAOYSA-N
Route Content Hash
5ea20ba5cf12159f61791d98217da1209309eaac3c47b36c3c76be17cd518031
Route Signature
d94afc5b76e239a0a744b7a8bf8e14935688c412695c78bbb3d83237623fef63
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc000s01d819ddn5hzsnx5",
"signature": "d94afc5b76e239a0a744b7a8bf8e14935688c412695c78bbb3d83237623fef63",
"contentHash": "5ea20ba5cf12159f61791d98217da1209309eaac3c47b36c3c76be17cd518031",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc000s01d719dd2lmamf0y",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00625",
"moleculeId": "phcxkae4q6b35cb4iueh57td",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "phcxkae4q6b35cb4iueh57td",
"inchikey": "HPEKETAQZBJZOJ-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)Cl)cccc1C(=O)c1ccc(Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc000t01d919ddmbo9syov",
"routeId": "cmisc000s01d819ddn5hzsnx5",
"moleculeId": "phcxkae4q6b35cb4iueh57td",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04192890;;64707\",\"rsmi\":\"O=S(Cl)[Cl:6].O[C:4]([c:3]1[c:2]([CH3:1])[c:10]([C:11](=[O:12])[c:13]2[cH:14][cH:15][c:16]([Cl:17])[cH:18][cH:19]2)[cH:9][cH:8][cH:7]1)=[O:5]>>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[Cl:6])[cH:7][cH:8][cH:9][c:10]1[C:11](=[O:12])[c:13]1[cH:14][cH:15][c:16]([Cl:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "phcxkae4q6b35cb4iueh57td",
"inchikey": "HPEKETAQZBJZOJ-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)Cl)cccc1C(=O)c1ccc(Cl)cc1"
},
"children": [
{
"id": "cmisc000t01da19dddnts6rmw",
"routeId": "cmisc000s01d819ddn5hzsnx5",
"moleculeId": "a7r5j9iytvhix445swxve6vr",
"parentId": "cmisc000t01d919ddmbo9syov",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04192890;;64706\",\"rsmi\":\"CC(=[O:5])[OH:6].N#[C:4][c:3]1[c:2]([CH3:1])[c:10]([C:11](=[O:12])[c:13]2[cH:14][cH:15][c:16]([Cl:17])[cH:18][cH:19]2)[cH:9][cH:8][cH:7]1>O.O=S(=O)(O)O>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][cH:8][cH:9][c:10]1[C:11](=[O:12])[c:13]1[cH:14][cH:15][c:16]([Cl:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "a7r5j9iytvhix445swxve6vr",
"inchikey": "LGDLXKGSWNDDJQ-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)O)cccc1C(=O)c1ccc(Cl)cc1"
},
"children": [
{
"id": "cmisc000t01dc19ddaxd67ofu",
"routeId": "cmisc000s01d819ddn5hzsnx5",
"moleculeId": "xtizj8ylgd6ik8ysus7j3rqr",
"parentId": "cmisc000t01da19dddnts6rmw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xtizj8ylgd6ik8ysus7j3rqr",
"inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-N",
"smiles": "CC(=O)O"
},
"children": []
},
{
"id": "cmisc000t01dd19dd690e6uh9",
"routeId": "cmisc000s01d819ddn5hzsnx5",
"moleculeId": "eb52wmqqxp753f8z34uryr6v",
"parentId": "cmisc000t01da19dddnts6rmw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04192890;;64705\",\"rsmi\":\"Cl[C:10]([c:9]1[c:2]([CH3:1])[c:3]([C:4]#[N:5])[cH:6][cH:7][cH:8]1)=[O:11].[cH:12]1[cH:13][cH:14][c:15]([Cl:16])[cH:17][cH:18]1>Cl.Clc1ccccc1.O.[Cd].c1ccccc1>[CH3:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][cH:7][cH:8][c:9]1[C:10](=[O:11])[c:12]1[cH:13][cH:14][c:15]([Cl:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "eb52wmqqxp753f8z34uryr6v",
"inchikey": "JIKVVEZOQOORJI-UHFFFAOYSA-N",
"smiles": "Cc1c(C#N)cccc1C(=O)c1ccc(Cl)cc1"
},
"children": [
{
"id": "cmisc000t01de19dd817kjif4",
"routeId": "cmisc000s01d819ddn5hzsnx5",
"moleculeId": "k9w46yo14cp33f3lf9w4uxke",
"parentId": "cmisc000t01dd19dd690e6uh9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04192890;;64703\",\"rsmi\":\"O=S(Cl)[Cl:6].O[C:4]([c:3]1[c:2]([CH3:1])[c:10]([C:11]#[N:12])[cH:9][cH:8][cH:7]1)=[O:5]>>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[Cl:6])[cH:7][cH:8][cH:9][c:10]1[C:11]#[N:12]\"}",
"molecule": {
"id": "k9w46yo14cp33f3lf9w4uxke",
"inchikey": "NYXWJYYYYZNYKD-UHFFFAOYSA-N",
"smiles": "Cc1c(C#N)cccc1C(=O)Cl"
},
"children": [
{
"id": "cmisc000u01dg19ddcygfhydo",
"routeId": "cmisc000s01d819ddn5hzsnx5",
"moleculeId": "daktxsmr44w0bnppkv8pchth",
"parentId": "cmisc000t01de19dd817kjif4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "daktxsmr44w0bnppkv8pchth",
"inchikey": "QPEFUCOMFYTEKE-UHFFFAOYSA-N",
"smiles": "Cc1c(C#N)cccc1C(=O)O"
},
"children": []
},
{
"id": "cmisc000u01dh19dderl3zgwa",
"routeId": "cmisc000s01d819ddn5hzsnx5",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc000t01de19dd817kjif4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc000u01df19dd4yc9ehz3",
"routeId": "cmisc000s01d819ddn5hzsnx5",
"moleculeId": "k0xfdig42b783zqulxc2z5rd",
"parentId": "cmisc000t01dd19dd690e6uh9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k0xfdig42b783zqulxc2z5rd",
"inchikey": "MVPPADPHJFYWMZ-UHFFFAOYSA-N",
"smiles": "Clc1ccccc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc000t01db19ddwqpds6t6",
"routeId": "cmisc000s01d819ddn5hzsnx5",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc000t01d919ddmbo9syov",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
}