Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N[C@@H](CCCCN(C[C@H](O)CCl)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChiKey
VQZIXBNURBYJKB-RTWAWAEBSA-N
Route Signature
745d4234891d3b81f856671f822696ead295ab6eac064c122d7ef1ae3fa27759
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_925c6164f96aba3e66a362d7",
"signature": "745d4234891d3b81f856671f822696ead295ab6eac064c122d7ef1ae3fa27759",
"contentHash": "ca154f356c8f240c52cd6ce484df32123b5ca8cb5930c79f507edf8a57ca2612",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_e83a7be614ca37723a196790",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05131",
"moleculeId": "sa_1af1b39e5dcc86bc0101d29a",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCCN(C[C@H](O)CCl)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_1af1b39e5dcc86bc0101d29a",
"inchikey": "VQZIXBNURBYJKB-RTWAWAEBSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCCN(C[C@H](O)CCl)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7560",
"routeId": "sa_925c6164f96aba3e66a362d7",
"moleculeId": "sa_1af1b39e5dcc86bc0101d29a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_1af1b39e5dcc86bc0101d29a",
"inchikey": "VQZIXBNURBYJKB-RTWAWAEBSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCCN(C[C@H](O)CCl)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C"
},
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCCN(C[C@H](O)CCl)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C",
"reactionStepId": "sa_dc74de197f5079a0ae374196",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06248866B1;;515625\",\"rsmi\":\"Cl[C:20](=[O:21])[O:22][CH2:23][c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]([CH2:10][CH2:11][CH2:12][CH2:13][NH:14][CH2:15][C@H:16]([OH:17])[CH2:18][Cl:19])[C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36]>CCN(CC)CC.ClC(Cl)Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]([CH2:10][CH2:11][CH2:12][CH2:13][N:14]([CH2:15][C@H:16]([OH:17])[CH2:18][Cl:19])[C:20](=[O:21])[O:22][CH2:23][c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)[C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36]\"},\"mapped_reaction_smiles\":\"Cl[C:20](=[O:21])[O:22][CH2:23][c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]([CH2:10][CH2:11][CH2:12][CH2:13][NH:14][CH2:15][C@H:16]([OH:17])[CH2:18][Cl:19])[C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36]>CCN(CC)CC.ClC(Cl)Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]([CH2:10][CH2:11][CH2:12][CH2:13][N:14]([CH2:15][C@H:16]([OH:17])[CH2:18][Cl:19])[C:20](=[O:21])[O:22][CH2:23][c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)[C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36]\"}",
"reactionStep": {
"id": "sa_dc74de197f5079a0ae374196",
"reactionHash": "21d5530e5967b99d5b6b80eb7c14fc3ce7f0de08e95d8ec4e47d4d1ea0939706"
},
"children": [
{
"id": "7561",
"routeId": "sa_925c6164f96aba3e66a362d7",
"moleculeId": "sa_1514403cfb4a58c3c6f69a71",
"parentId": "7560",
"isLeaf": true,
"molecule": {
"id": "sa_1514403cfb4a58c3c6f69a71",
"inchikey": "HSDAJNMJOMSNEV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCc1ccccc1"
},
"smiles": "O=C(Cl)OCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7562",
"routeId": "sa_925c6164f96aba3e66a362d7",
"moleculeId": "sa_404468d5932f23368d14dcec",
"parentId": "7560",
"isLeaf": false,
"molecule": {
"id": "sa_404468d5932f23368d14dcec",
"inchikey": "OOAJWSOWKZBOKY-KGLIPLIRSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCCNC[C@H](O)CCl)C(=O)OC(C)(C)C"
},
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCCNC[C@H](O)CCl)C(=O)OC(C)(C)C",
"reactionStepId": "sa_36b362c6dff74a930d530768",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06248866B1;;515624\",\"rsmi\":\"[CH2:15]1[C@@H:16]([CH2:18][Cl:19])[O:17]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]([CH2:10][CH2:11][CH2:12][CH2:13][NH2:14])[C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26]>Cl.ClC(Cl)Cl.O.O=C(O)O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]([CH2:10][CH2:11][CH2:12][CH2:13][NH:14][CH2:15][C@H:16]([OH:17])[CH2:18][Cl:19])[C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26]\"},\"mapped_reaction_smiles\":\"[CH2:15]1[C@@H:16]([CH2:18][Cl:19])[O:17]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]([CH2:10][CH2:11][CH2:12][CH2:13][NH2:14])[C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26]>Cl.ClC(Cl)Cl.O.O=C(O)O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]([CH2:10][CH2:11][CH2:12][CH2:13][NH:14][CH2:15][C@H:16]([OH:17])[CH2:18][Cl:19])[C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26]\"}",
"reactionStep": {
"id": "sa_36b362c6dff74a930d530768",
"reactionHash": "7c4a234f120c8a261d7739285eac9d7468d99c2908ffd024ffecb0d33cf1e963"
},
"children": [
{
"id": "7563",
"routeId": "sa_925c6164f96aba3e66a362d7",
"moleculeId": "sa_e7e0835b54d75dc08e7361ee",
"parentId": "7562",
"isLeaf": true,
"molecule": {
"id": "sa_e7e0835b54d75dc08e7361ee",
"inchikey": "BRLQWZUYTZBJKN-GSVOUGTGSA-N",
"smiles": "ClC[C@@H]1CO1"
},
"smiles": "ClC[C@@H]1CO1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7564",
"routeId": "sa_925c6164f96aba3e66a362d7",
"moleculeId": "sa_9022ffbc35de073fccd87be8",
"parentId": "7562",
"isLeaf": true,
"molecule": {
"id": "sa_9022ffbc35de073fccd87be8",
"inchikey": "LVUBESNUUMLEHL-NSHDSACASA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C"
},
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}