Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(C(C)(C)C)ccc1N
InChiKey
KKWCHQCOINWUAE-UHFFFAOYSA-N
Route Signature
9c30ea5510233484323ebf11d989e354bc945fd25ec5237ae0d8ca05d2bd6e72
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a116de0df2cb4341a1709eef",
"signature": "9c30ea5510233484323ebf11d989e354bc945fd25ec5237ae0d8ca05d2bd6e72",
"contentHash": "41df45eb935062d8232e8573050103b2c4905dd7e03172a1dda971ebf5d2a57c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_c44d0dbdd34d7dc2b6fd8d22",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05415",
"moleculeId": "sa_951b831c893ba88f15dca00f",
"smiles": "COc1cc(C(C)(C)C)ccc1N",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_951b831c893ba88f15dca00f",
"inchikey": "KKWCHQCOINWUAE-UHFFFAOYSA-N",
"smiles": "COc1cc(C(C)(C)C)ccc1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7681",
"routeId": "sa_a116de0df2cb4341a1709eef",
"moleculeId": "sa_951b831c893ba88f15dca00f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_951b831c893ba88f15dca00f",
"inchikey": "KKWCHQCOINWUAE-UHFFFAOYSA-N",
"smiles": "COc1cc(C(C)(C)C)ccc1N"
},
"smiles": "COc1cc(C(C)(C)C)ccc1N",
"reactionStepId": "sa_c7809768fc0cfa2e93c85517",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040102636A1;0156;158520\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[cH:13][c:8]([C:9]([CH3:10])([CH3:11])[CH3:12])[cH:7][cH:6]1>CO.[Pd]>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:6][cH:7][c:8]([C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13]1\"},\"mapped_reaction_smiles\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[cH:13][c:8]([C:9]([CH3:10])([CH3:11])[CH3:12])[cH:7][cH:6]1>CO.[Pd]>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:6][cH:7][c:8]([C:9]([CH3:10])([CH3:11])[CH3:12])[cH:13]1\"}",
"reactionStep": {
"id": "sa_c7809768fc0cfa2e93c85517",
"reactionHash": "6aaf02e3280e38009239e9de8c33f4a4f5e9a99cc66771b9b4c0d7b61397ad9d"
},
"children": [
{
"id": "7682",
"routeId": "sa_a116de0df2cb4341a1709eef",
"moleculeId": "sa_8947539ea65f19c807b96d52",
"parentId": "7681",
"isLeaf": false,
"molecule": {
"id": "sa_8947539ea65f19c807b96d52",
"inchikey": "BLOORJAVYLDGDT-UHFFFAOYSA-N",
"smiles": "COc1cc(C(C)(C)C)ccc1[N+](=O)[O-]"
},
"smiles": "COc1cc(C(C)(C)C)ccc1[N+](=O)[O-]",
"reactionStepId": "sa_c9e0aaafe70e199bfcaefa82",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040102636A1;0155;158519\",\"rsmi\":\"I[CH3:1].[OH:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][cH:9][c:10]([C:11]([CH3:12])([CH3:13])[CH3:14])[cH:15]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][cH:9][c:10]([C:11]([CH3:12])([CH3:13])[CH3:14])[cH:15]1\"},\"mapped_reaction_smiles\":\"I[CH3:1].[OH:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][cH:9][c:10]([C:11]([CH3:12])([CH3:13])[CH3:14])[cH:15]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][cH:9][c:10]([C:11]([CH3:12])([CH3:13])[CH3:14])[cH:15]1\"}",
"reactionStep": {
"id": "sa_c9e0aaafe70e199bfcaefa82",
"reactionHash": "fc8092d6cac2941c812474afd88d8aa911a86f74f997cb36ddea601b97051238"
},
"children": [
{
"id": "7683",
"routeId": "sa_a116de0df2cb4341a1709eef",
"moleculeId": "sa_20bf311fb26c45480780ce65",
"parentId": "7682",
"isLeaf": false,
"molecule": {
"id": "sa_20bf311fb26c45480780ce65",
"inchikey": "FQVUUPPMBGPBRL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc([N+](=O)[O-])c(O)c1"
},
"smiles": "CC(C)(C)c1ccc([N+](=O)[O-])c(O)c1",
"reactionStepId": "sa_9521d962a46d87a9c79dad8f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040102636A1;0154;158518\",\"rsmi\":\"O[N+:10](=[O:11])[O-:12].[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([OH:8])[cH:9][cH:13][cH:14]1>CC(=O)O>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([OH:8])[c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"O[N+:10](=[O:11])[O-:12].[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([OH:8])[cH:9][cH:13][cH:14]1>CC(=O)O>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([OH:8])[c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_9521d962a46d87a9c79dad8f",
"reactionHash": "6ab243e2c0398bf55dd45d690d8abd3fde0200caaf336847ce972bbfa172b753"
},
"children": [
{
"id": "7684",
"routeId": "sa_a116de0df2cb4341a1709eef",
"moleculeId": "sa_7f32c994badde16dcae8a7d8",
"parentId": "7683",
"isLeaf": true,
"molecule": {
"id": "sa_7f32c994badde16dcae8a7d8",
"inchikey": "CYEKUDPFXBLGHH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cccc(O)c1"
},
"smiles": "CC(C)(C)c1cccc(O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7685",
"routeId": "sa_a116de0df2cb4341a1709eef",
"moleculeId": "sa_edac0a7fd043198784a28dd9",
"parentId": "7683",
"isLeaf": true,
"molecule": {
"id": "sa_edac0a7fd043198784a28dd9",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"smiles": "O=[N+]([O-])O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7686",
"routeId": "sa_a116de0df2cb4341a1709eef",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "7682",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}