Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)cn1
InChiKey
XIPDFSAFQVUAQN-UHFFFAOYSA-N
Route Content Hash
aa0e78de56b4839e427ea9c766b329cd805e81b1642daf447a9ff5b8d70f42f0
Route Signature
e8935d6a29bb6c4e9c079ac30daf856022ce9951eb4790ea19330ce276e1f8b2
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07kf006f5iddj5e40npz",
"signature": "e8935d6a29bb6c4e9c079ac30daf856022ce9951eb4790ea19330ce276e1f8b2",
"contentHash": "aa0e78de56b4839e427ea9c766b329cd805e81b1642daf447a9ff5b8d70f42f0",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07ke006e5idd1gfkjeoj",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09236",
"moleculeId": "ts3wvbq5h506p3g942hf6nne",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ts3wvbq5h506p3g942hf6nne",
"inchikey": "XIPDFSAFQVUAQN-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07kf006g5idd9ef10hcw",
"routeId": "cmisc07kf006f5iddj5e40npz",
"moleculeId": "ts3wvbq5h506p3g942hf6nne",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100130474A1;1091;883060\",\"rsmi\":\"CC(C)(C)OC(=O)[n:9]1[n:8][c:7](-[c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[n:25][cH:24]2)[cH:23][c:10]1[NH2:11].O[C:12](=[O:13])[CH2:14][CH2:15][CH2:16][N:17]1[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22]1>CCN(C(C)C)C(C)C.CN(C)C=O.Cl.Cl.ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][nH:9][c:10]([NH:11][C:12](=[O:13])[CH2:14][CH2:15][CH2:16][N:17]3[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22]3)[cH:23]2)[cH:24][n:25]1\"}",
"molecule": {
"id": "ts3wvbq5h506p3g942hf6nne",
"inchikey": "XIPDFSAFQVUAQN-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)cn1"
},
"children": [
{
"id": "cmisc07kg006h5iddk73gp3e1",
"routeId": "cmisc07kf006f5iddj5e40npz",
"moleculeId": "hjw94qbljskx88dnp12rfj84",
"parentId": "cmisc07kf006g5idd9ef10hcw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100130474A1;0353;882969\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][nH:9][c:17]([NH2:18])[cH:19]2)[cH:20][n:21]1>CCCCC.ClCCl.[K+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][n:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[c:17]([NH2:18])[cH:19]2)[cH:20][n:21]1\"}",
"molecule": {
"id": "hjw94qbljskx88dnp12rfj84",
"inchikey": "FHSDNWXEWYLWJJ-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2cc(N)n(C(=O)OC(C)(C)C)n2)cn1"
},
"children": [
{
"id": "cmisc07kg006j5iddwh2e58lj",
"routeId": "cmisc07kf006f5iddj5e40npz",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc07kg006h5iddk73gp3e1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc07kg006k5iddl7j2gmq5",
"routeId": "cmisc07kf006f5iddj5e40npz",
"moleculeId": "ieo5i63vmyfbbnrj8e66xvzw",
"parentId": "cmisc07kg006h5iddk73gp3e1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ieo5i63vmyfbbnrj8e66xvzw",
"inchikey": "ROENUZYKBZDJAK-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2cc(N)[nH]n2)cn1"
},
"children": []
}
]
},
{
"id": "cmisc07kg006i5iddgpsmwg1o",
"routeId": "cmisc07kf006f5iddj5e40npz",
"moleculeId": "hfdxheurv1ua8fj3c1cislgl",
"parentId": "cmisc07kf006g5idd9ef10hcw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100130474A1;0679;883012\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1>Cl.O.[Na+].O>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1\"}",
"molecule": {
"id": "hfdxheurv1ua8fj3c1cislgl",
"inchikey": "BGAVZPPPWLEAKZ-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCN1CCCCC1"
},
"children": [
{
"id": "cmisc07kg006l5iddp4hxq63g",
"routeId": "cmisc07kf006f5iddj5e40npz",
"moleculeId": "v3dq2flmiol7c3apz2o13baw",
"parentId": "cmisc07kg006i5iddgpsmwg1o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v3dq2flmiol7c3apz2o13baw",
"inchikey": "APFAWTXPJCYORE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCN1CCCCC1"
},
"children": []
}
]
}
]
}
}