Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc2c(N3CC[C@@H](NC(=O)OCC(C)(C)C)C3)nc(-c3ccccc3O)nc2c1
InChiKey
FTSRYRMGRKJMTM-QGZVFWFLSA-N
Route Signature
7314acfab7cc89c40272accc5fcf33930c3d0863381e222bda4f101d70ba3b5e
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_78df585dd0dddf1453d113e2",
"signature": "7314acfab7cc89c40272accc5fcf33930c3d0863381e222bda4f101d70ba3b5e",
"contentHash": "0c9561f62d1a753849d4ca5f8ef190d9d4b1978f31ecb8a8e2ed80756c8a4816",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_669dd08f82bfedc9049183d6",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08744",
"moleculeId": "sa_ae1183fa53add0c375b15d04",
"smiles": "Cc1ccc2c(N3CC[C@@H](NC(=O)OCC(C)(C)C)C3)nc(-c3ccccc3O)nc2c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ae1183fa53add0c375b15d04",
"inchikey": "FTSRYRMGRKJMTM-QGZVFWFLSA-N",
"smiles": "Cc1ccc2c(N3CC[C@@H](NC(=O)OCC(C)(C)C)C3)nc(-c3ccccc3O)nc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16470",
"routeId": "sa_78df585dd0dddf1453d113e2",
"moleculeId": "sa_ae1183fa53add0c375b15d04",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ae1183fa53add0c375b15d04",
"inchikey": "FTSRYRMGRKJMTM-QGZVFWFLSA-N",
"smiles": "Cc1ccc2c(N3CC[C@@H](NC(=O)OCC(C)(C)C)C3)nc(-c3ccccc3O)nc2c1"
},
"smiles": "Cc1ccc2c(N3CC[C@@H](NC(=O)OCC(C)(C)C)C3)nc(-c3ccccc3O)nc2c1",
"reactionStepId": "sa_2267b59df337f8f0cbea75ca",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080221137A1;0398;610018\",\"rsmi\":\"Cl[C:24](=[O:25])[O:26][CH2:27][C:28]([CH3:29])([CH3:30])[CH3:31].[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[n:8][c:9](-[c:10]1[c:11]([OH:12])[cH:13][cH:14][cH:15][cH:16]1)[n:17][c:18]2[N:19]1[CH2:20][CH2:21][C@@H:22]([NH2:23])[CH2:32]1>C1CCOC1.CCN(CC)CC.O=C(O)Cl>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[n:8][c:9](-[c:10]1[c:11]([OH:12])[cH:13][cH:14][cH:15][cH:16]1)[n:17][c:18]2[N:19]1[CH2:20][CH2:21][C@@H:22]([NH:23][C:24](=[O:25])[O:26][CH2:27][C:28]([CH3:29])([CH3:30])[CH3:31])[CH2:32]1\"},\"mapped_reaction_smiles\":\"Cl[C:24](=[O:25])[O:26][CH2:27][C:28]([CH3:29])([CH3:30])[CH3:31].[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[n:8][c:9](-[c:10]1[c:11]([OH:12])[cH:13][cH:14][cH:15][cH:16]1)[n:17][c:18]2[N:19]1[CH2:20][CH2:21][C@@H:22]([NH2:23])[CH2:32]1>C1CCOC1.CCN(CC)CC.O=C(O)Cl>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[n:8][c:9](-[c:10]1[c:11]([OH:12])[cH:13][cH:14][cH:15][cH:16]1)[n:17][c:18]2[N:19]1[CH2:20][CH2:21][C@@H:22]([NH:23][C:24](=[O:25])[O:26][CH2:27][C:28]([CH3:29])([CH3:30])[CH3:31])[CH2:32]1\"}",
"reactionStep": {
"id": "sa_2267b59df337f8f0cbea75ca",
"reactionHash": "175b265a7118773b83e4af5cce1d2df4d17f767872eff689a1054e340594dd0b"
},
"children": [
{
"id": "16471",
"routeId": "sa_78df585dd0dddf1453d113e2",
"moleculeId": "sa_e1439acbe0c341593cc5ef88",
"parentId": "16470",
"isLeaf": false,
"molecule": {
"id": "sa_e1439acbe0c341593cc5ef88",
"inchikey": "HKDMUKMZLPWEEV-CYBMUJFWSA-N",
"smiles": "Cc1ccc2c(N3CC[C@@H](N)C3)nc(-c3ccccc3O)nc2c1"
},
"smiles": "Cc1ccc2c(N3CC[C@@H](N)C3)nc(-c3ccccc3O)nc2c1",
"reactionStepId": "sa_cb71e15549227169ead7382c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080221137A1;0346;610002\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:23][C@@H:22]1[CH2:21][CH2:20][N:19]([c:18]2[c:5]3[cH:4][cH:3][c:2]([CH3:1])[cH:7][c:6]3[n:8][c:9](-[c:10]3[c:11]([OH:12])[cH:13][cH:14][cH:15][cH:16]3)[n:17]2)[CH2:24]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[n:8][c:9](-[c:10]1[c:11]([OH:12])[cH:13][cH:14][cH:15][cH:16]1)[n:17][c:18]2[N:19]1[CH2:20][CH2:21][C@@H:22]([NH2:23])[CH2:24]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[NH:23][C@@H:22]1[CH2:21][CH2:20][N:19]([c:18]2[c:5]3[cH:4][cH:3][c:2]([CH3:1])[cH:7][c:6]3[n:8][c:9](-[c:10]3[c:11]([OH:12])[cH:13][cH:14][cH:15][cH:16]3)[n:17]2)[CH2:24]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[n:8][c:9](-[c:10]1[c:11]([OH:12])[cH:13][cH:14][cH:15][cH:16]1)[n:17][c:18]2[N:19]1[CH2:20][CH2:21][C@@H:22]([NH2:23])[CH2:24]1\"}",
"reactionStep": {
"id": "sa_cb71e15549227169ead7382c",
"reactionHash": "0a15ff29b07706f76d5058dca974367ea3a719b32bda83406643158990226f47"
},
"children": [
{
"id": "16472",
"routeId": "sa_78df585dd0dddf1453d113e2",
"moleculeId": "sa_a3cfd4b44edc0049028c7c73",
"parentId": "16471",
"isLeaf": true,
"molecule": {
"id": "sa_a3cfd4b44edc0049028c7c73",
"inchikey": "OZIGFTPWHPIHTR-MRXNPFEDSA-N",
"smiles": "Cc1ccc2c(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)nc(-c3ccccc3O)nc2c1"
},
"smiles": "Cc1ccc2c(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)nc(-c3ccccc3O)nc2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16473",
"routeId": "sa_78df585dd0dddf1453d113e2",
"moleculeId": "sa_209ba1ee3e2ba26ec9130627",
"parentId": "16470",
"isLeaf": true,
"molecule": {
"id": "sa_209ba1ee3e2ba26ec9130627",
"inchikey": "JUUBFHLPTCPVBO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)COC(=O)Cl"
},
"smiles": "CC(C)(C)COC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}