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 Signature
363cb4d7f86beb6a53ca33a3a3d85fea792618b94b8cbfcc57d5280d682105f1
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0a3b8472daae8955d650c7c6",
"signature": "363cb4d7f86beb6a53ca33a3a3d85fea792618b94b8cbfcc57d5280d682105f1",
"contentHash": "accf765ed8096add89c15046e71f399132e4aa0ea82cceacb040084b1bd9d7a0",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_eda3663751bc4d3a78f94fdb",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-00625",
"moleculeId": "sa_477e8fb8cab867af5642a7b0",
"smiles": "Cc1c(C(=O)Cl)cccc1C(=O)c1ccc(Cl)cc1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_477e8fb8cab867af5642a7b0",
"inchikey": "HPEKETAQZBJZOJ-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)Cl)cccc1C(=O)c1ccc(Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "4599",
"routeId": "sa_0a3b8472daae8955d650c7c6",
"moleculeId": "sa_477e8fb8cab867af5642a7b0",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_477e8fb8cab867af5642a7b0",
"inchikey": "HPEKETAQZBJZOJ-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)Cl)cccc1C(=O)c1ccc(Cl)cc1"
},
"smiles": "Cc1c(C(=O)Cl)cccc1C(=O)c1ccc(Cl)cc1",
"reactionStepId": "sa_75efb516766c296a14b944ab",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_75efb516766c296a14b944ab",
"reactionHash": "b1884c89ef6396d6fa8929a9176b4339842d8f6125451f6bf61b7bdd067dc44d"
},
"children": [
{
"id": "4600",
"routeId": "sa_0a3b8472daae8955d650c7c6",
"moleculeId": "sa_cd67ce42f230ef1a4063353c",
"parentId": "4599",
"isLeaf": true,
"molecule": {
"id": "sa_cd67ce42f230ef1a4063353c",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"smiles": "O=S(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "4601",
"routeId": "sa_0a3b8472daae8955d650c7c6",
"moleculeId": "sa_4d39705d1985020f37c788d6",
"parentId": "4599",
"isLeaf": false,
"molecule": {
"id": "sa_4d39705d1985020f37c788d6",
"inchikey": "LGDLXKGSWNDDJQ-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)O)cccc1C(=O)c1ccc(Cl)cc1"
},
"smiles": "Cc1c(C(=O)O)cccc1C(=O)c1ccc(Cl)cc1",
"reactionStepId": "sa_22e9a9febf4c735619f03898",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_22e9a9febf4c735619f03898",
"reactionHash": "68f793413c63ba3631f8537df7c0ea6bcd379b99d9d400f074eb508c8639db68"
},
"children": [
{
"id": "4602",
"routeId": "sa_0a3b8472daae8955d650c7c6",
"moleculeId": "sa_74a6d1df6547f1ae3436cfaa",
"parentId": "4601",
"isLeaf": false,
"molecule": {
"id": "sa_74a6d1df6547f1ae3436cfaa",
"inchikey": "JIKVVEZOQOORJI-UHFFFAOYSA-N",
"smiles": "Cc1c(C#N)cccc1C(=O)c1ccc(Cl)cc1"
},
"smiles": "Cc1c(C#N)cccc1C(=O)c1ccc(Cl)cc1",
"reactionStepId": "sa_a744d7a3666ef788d8e478b0",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_a744d7a3666ef788d8e478b0",
"reactionHash": "d52d59c5289034685304856c3057a9112a363d5ed23f5b34cac3f8b486161ca0"
},
"children": [
{
"id": "4603",
"routeId": "sa_0a3b8472daae8955d650c7c6",
"moleculeId": "sa_b00685a6b517980ca120f4eb",
"parentId": "4602",
"isLeaf": true,
"molecule": {
"id": "sa_b00685a6b517980ca120f4eb",
"inchikey": "MVPPADPHJFYWMZ-UHFFFAOYSA-N",
"smiles": "Clc1ccccc1"
},
"smiles": "Clc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "4604",
"routeId": "sa_0a3b8472daae8955d650c7c6",
"moleculeId": "sa_eb65193b3165374d54560325",
"parentId": "4602",
"isLeaf": false,
"molecule": {
"id": "sa_eb65193b3165374d54560325",
"inchikey": "NYXWJYYYYZNYKD-UHFFFAOYSA-N",
"smiles": "Cc1c(C#N)cccc1C(=O)Cl"
},
"smiles": "Cc1c(C#N)cccc1C(=O)Cl",
"reactionStepId": "sa_4e7f9607c2b04baa90bfb09f",
"template": null,
"metadata": "{\"annotations\":{\"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]\"},\"mapped_reaction_smiles\":\"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]\"}",
"reactionStep": {
"id": "sa_4e7f9607c2b04baa90bfb09f",
"reactionHash": "920021d416125871b9c4d776466ac9167e4e58c7c2f94427480ff70ce9116bd1"
},
"children": [
{
"id": "4605",
"routeId": "sa_0a3b8472daae8955d650c7c6",
"moleculeId": "sa_cd67ce42f230ef1a4063353c",
"parentId": "4604",
"isLeaf": true,
"molecule": {
"id": "sa_cd67ce42f230ef1a4063353c",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"smiles": "O=S(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "4606",
"routeId": "sa_0a3b8472daae8955d650c7c6",
"moleculeId": "sa_865052ed7ef3737427cda2e4",
"parentId": "4604",
"isLeaf": true,
"molecule": {
"id": "sa_865052ed7ef3737427cda2e4",
"inchikey": "QPEFUCOMFYTEKE-UHFFFAOYSA-N",
"smiles": "Cc1c(C#N)cccc1C(=O)O"
},
"smiles": "Cc1c(C#N)cccc1C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "4607",
"routeId": "sa_0a3b8472daae8955d650c7c6",
"moleculeId": "sa_f1a25cbb2070f020dbe1fb4a",
"parentId": "4601",
"isLeaf": true,
"molecule": {
"id": "sa_f1a25cbb2070f020dbe1fb4a",
"inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-N",
"smiles": "CC(=O)O"
},
"smiles": "CC(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}