Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1ccccc1-n1c(CC)nc2ccccc2c1=O
InChiKey
WPKZSCOZRNRQRM-UHFFFAOYSA-N
Route Signature
983786f11b9c31c83c2e8ea8c33b8065f2e8ccc1df1125b69e09b848d99ac93d
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc000901b619dd6mw7839p",
"signature": "983786f11b9c31c83c2e8ea8c33b8065f2e8ccc1df1125b69e09b848d99ac93d",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc000901b519dd7r3147og",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09132",
"moleculeId": "r2kan854ae7s6784u4ci8fp1",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "r2kan854ae7s6784u4ci8fp1",
"inchikey": "WPKZSCOZRNRQRM-UHFFFAOYSA-N",
"smiles": "CCOc1ccccc1-n1c(CC)nc2ccccc2c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc000901b719ddba38ayuw",
"routeId": "cmisc000901b619dd6mw7839p",
"moleculeId": "r2kan854ae7s6784u4ci8fp1",
"parentId": null,
"reactionStepId": "auhwy6cjj1lodvijmkmca8l1",
"isLeaf": false,
"molecule": {
"id": "r2kan854ae7s6784u4ci8fp1",
"inchikey": "WPKZSCOZRNRQRM-UHFFFAOYSA-N",
"smiles": "CCOc1ccccc1-n1c(CC)nc2ccccc2c1=O"
},
"reactionStep": {
"id": "auhwy6cjj1lodvijmkmca8l1",
"reactionHash": "8f141e08b9899b33e0553de2d7964d9be3ece350d1dd6891e08ff50b8f33c44e",
"template": null,
"metadata": "{\"ID\":\"US20080299076A1;0318;638916\",\"rsmi\":\"[CH3:1][CH2:2][O:3][c:4]1[c:5]([NH2:6])[cH:19][cH:20][cH:21][cH:22]1.o1[c:7](=[O:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[n:15][c:16]1[CH2:17][CH3:18]>ClC(Cl)Cl>[CH3:1][CH2:2][O:3][c:4]1[c:5](-[n:6]2[c:7](=[O:8])[c:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[n:15][c:16]2[CH2:17][CH3:18])[cH:19][cH:20][cH:21][cH:22]1\"}"
},
"children": [
{
"id": "cmisc000a01b819ddg5eqmgmn",
"routeId": "cmisc000901b619dd6mw7839p",
"moleculeId": "gjv67d6g1l7m4zq9m5il6c20",
"parentId": "cmisc000901b719ddba38ayuw",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gjv67d6g1l7m4zq9m5il6c20",
"inchikey": "ULHFFAFDSSHFDA-UHFFFAOYSA-N",
"smiles": "CCOc1ccccc1N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc000a01b919dd4dooxjrr",
"routeId": "cmisc000901b619dd6mw7839p",
"moleculeId": "a2cpc1w22dikusqkwsr8bdxx",
"parentId": "cmisc000901b719ddba38ayuw",
"reactionStepId": "oni78y7n27mqk4wm3ucblc2h",
"isLeaf": false,
"molecule": {
"id": "a2cpc1w22dikusqkwsr8bdxx",
"inchikey": "FSLNYVWFIGYFSY-UHFFFAOYSA-N",
"smiles": "CCc1nc2ccccc2c(=O)o1"
},
"reactionStep": {
"id": "oni78y7n27mqk4wm3ucblc2h",
"reactionHash": "c5a9ba3dac6f690a8ecce3a32c06ae8dac9e0091476618b1ecf4a98a6ccef4ec",
"template": null,
"metadata": "{\"ID\":\"US20080299076A1;0317;638915\",\"rsmi\":\"O[C:11]([c:6]1[c:5]([NH:4][C:3]([CH2:2][CH3:1])=[O:13])[cH:10][cH:9][cH:8][cH:7]1)=[O:12]>CC(=O)OC(C)=O>[CH3:1][CH2:2][c:3]1[n:4][c:5]2[c:6]([cH:7][cH:8][cH:9][cH:10]2)[c:11](=[O:12])[o:13]1\"}"
},
"children": [
{
"id": "cmisc000a01ba19dd0mhcsfip",
"routeId": "cmisc000901b619dd6mw7839p",
"moleculeId": "y93l1yyot5y5t646123q3fg2",
"parentId": "cmisc000a01b919dd4dooxjrr",
"reactionStepId": "fdns4o76tqbqjmgbli6o6jpt",
"isLeaf": false,
"molecule": {
"id": "y93l1yyot5y5t646123q3fg2",
"inchikey": "CZERPPGRNIIZJK-UHFFFAOYSA-N",
"smiles": "CCC(=O)Nc1ccccc1C(=O)O"
},
"reactionStep": {
"id": "fdns4o76tqbqjmgbli6o6jpt",
"reactionHash": "320dda9aa57244283fdaea5bf1f737f33d1694951f3765e97e51903dd0ccad40",
"template": null,
"metadata": "{\"ID\":\"US20080299076A1;0316;638914\",\"rsmi\":\"Cl[C:3]([CH2:2][CH3:1])=[O:4].[NH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][c:11]1[C:12](=[O:13])[OH:14]>CN(C)C=O>[CH3:1][CH2:2][C:3](=[O:4])[NH:5][c:6]1[cH:7][cH:8][cH:9][cH:10][c:11]1[C:12](=[O:13])[OH:14]\"}"
},
"children": [
{
"id": "cmisc000a01bb19dda06sl0de",
"routeId": "cmisc000901b619dd6mw7839p",
"moleculeId": "n8tlc2fta7kfssz5h3hsvil8",
"parentId": "cmisc000a01ba19dd0mhcsfip",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "n8tlc2fta7kfssz5h3hsvil8",
"inchikey": "RZWZRACFZGVKFM-UHFFFAOYSA-N",
"smiles": "CCC(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc000a01bc19ddyfkwe9wy",
"routeId": "cmisc000901b619dd6mw7839p",
"moleculeId": "i3y07bon00rtc6atcwfg9i6g",
"parentId": "cmisc000a01ba19dd0mhcsfip",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "i3y07bon00rtc6atcwfg9i6g",
"inchikey": "RWZYAGGXGHYGMB-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1C(=O)O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}