Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C#N)(Cn1ncc2cc([N+](=O)[O-])ccc21)NC(=O)c1ccc(OC(F)(F)F)cc1
InChiKey
KUYAAUNVMJKFSM-UHFFFAOYSA-N
Route Signature
c0317e596af13ea57b842c7f8235fa367ff2eec711fa16bd857ef45b4933055f
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_844f5909757ca3099d41ae95",
"signature": "c0317e596af13ea57b842c7f8235fa367ff2eec711fa16bd857ef45b4933055f",
"contentHash": "163b1fdef74b59abbae9cde1c0b0b26603624bbf68a508e8ff27769781419cdc",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_4028edc247b9ecc2336392a5",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06678",
"moleculeId": "sa_e58503b8921da1e586040051",
"smiles": "CC(C#N)(Cn1ncc2cc([N+](=O)[O-])ccc21)NC(=O)c1ccc(OC(F)(F)F)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e58503b8921da1e586040051",
"inchikey": "KUYAAUNVMJKFSM-UHFFFAOYSA-N",
"smiles": "CC(C#N)(Cn1ncc2cc([N+](=O)[O-])ccc21)NC(=O)c1ccc(OC(F)(F)F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15997",
"routeId": "sa_844f5909757ca3099d41ae95",
"moleculeId": "sa_e58503b8921da1e586040051",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e58503b8921da1e586040051",
"inchikey": "KUYAAUNVMJKFSM-UHFFFAOYSA-N",
"smiles": "CC(C#N)(Cn1ncc2cc([N+](=O)[O-])ccc21)NC(=O)c1ccc(OC(F)(F)F)cc1"
},
"smiles": "CC(C#N)(Cn1ncc2cc([N+](=O)[O-])ccc21)NC(=O)c1ccc(OC(F)(F)F)cc1",
"reactionStepId": "sa_37c8f38408f75a64d5743307",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060025466A1;0240;323987\",\"rsmi\":\"Cl[C:19](=[O:20])[c:21]1[cH:22][cH:23][c:24]([O:25][C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]1.[CH3:1][C:2]([C:3]#[N:4])([CH2:5][n:6]1[n:7][cH:8][c:9]2[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16][c:17]12)[NH2:18]>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)c1ccncc1.ClCCl>[CH3:1][C:2]([C:3]#[N:4])([CH2:5][n:6]1[n:7][cH:8][c:9]2[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16][c:17]12)[NH:18][C:19](=[O:20])[c:21]1[cH:22][cH:23][c:24]([O:25][C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]1\"},\"mapped_reaction_smiles\":\"Cl[C:19](=[O:20])[c:21]1[cH:22][cH:23][c:24]([O:25][C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]1.[CH3:1][C:2]([C:3]#[N:4])([CH2:5][n:6]1[n:7][cH:8][c:9]2[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16][c:17]12)[NH2:18]>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)c1ccncc1.ClCCl>[CH3:1][C:2]([C:3]#[N:4])([CH2:5][n:6]1[n:7][cH:8][c:9]2[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16][c:17]12)[NH:18][C:19](=[O:20])[c:21]1[cH:22][cH:23][c:24]([O:25][C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]1\"}",
"reactionStep": {
"id": "sa_37c8f38408f75a64d5743307",
"reactionHash": "0a3cbcedbde8df12dbc4a7e5bfdd0d41043cd810a68649ebed5ffaa332f2cad1"
},
"children": [
{
"id": "15998",
"routeId": "sa_844f5909757ca3099d41ae95",
"moleculeId": "sa_1ed97581dc464ee5eb69fd05",
"parentId": "15997",
"isLeaf": false,
"molecule": {
"id": "sa_1ed97581dc464ee5eb69fd05",
"inchikey": "YHXASTUNNQQOCY-UHFFFAOYSA-N",
"smiles": "CC(N)(C#N)Cn1ncc2cc([N+](=O)[O-])ccc21"
},
"smiles": "CC(N)(C#N)Cn1ncc2cc([N+](=O)[O-])ccc21",
"reactionStepId": "sa_3ba9cac8bdfa694799db0d51",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060025466A1;0239;323986\",\"rsmi\":\"O=[C:2]([CH3:1])[CH2:6][n:7]1[n:8][cH:9][c:10]2[cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][c:18]12.[CH:4]#[N:5].[NH3:3]>N.Cl.[Na+]>[CH3:1][C:2]([NH2:3])([C:4]#[N:5])[CH2:6][n:7]1[n:8][cH:9][c:10]2[cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][c:18]12\"},\"mapped_reaction_smiles\":\"O=[C:2]([CH3:1])[CH2:6][n:7]1[n:8][cH:9][c:10]2[cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][c:18]12.[CH:4]#[N:5].[NH3:3]>N.Cl.[Na+]>[CH3:1][C:2]([NH2:3])([C:4]#[N:5])[CH2:6][n:7]1[n:8][cH:9][c:10]2[cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][c:18]12\"}",
"reactionStep": {
"id": "sa_3ba9cac8bdfa694799db0d51",
"reactionHash": "bc8aeffcae42ec2bec989490501683f8620c25cb98853366f7d7157f3a640fa7"
},
"children": [
{
"id": "15999",
"routeId": "sa_844f5909757ca3099d41ae95",
"moleculeId": "sa_5995aff3aeff665a1f3e984d",
"parentId": "15998",
"isLeaf": true,
"molecule": {
"id": "sa_5995aff3aeff665a1f3e984d",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"smiles": "C#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16000",
"routeId": "sa_844f5909757ca3099d41ae95",
"moleculeId": "sa_bfcb5eebf5a1798d6fbb2031",
"parentId": "15998",
"isLeaf": true,
"molecule": {
"id": "sa_bfcb5eebf5a1798d6fbb2031",
"inchikey": "NAWXBIXRKPBUQU-UHFFFAOYSA-N",
"smiles": "CC(=O)Cn1ncc2cc([N+](=O)[O-])ccc21"
},
"smiles": "CC(=O)Cn1ncc2cc([N+](=O)[O-])ccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16001",
"routeId": "sa_844f5909757ca3099d41ae95",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "15998",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16002",
"routeId": "sa_844f5909757ca3099d41ae95",
"moleculeId": "sa_b7798a9f20938f97c3c0cddb",
"parentId": "15997",
"isLeaf": true,
"molecule": {
"id": "sa_b7798a9f20938f97c3c0cddb",
"inchikey": "ZXKKOFJYPRJFIE-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc(OC(F)(F)F)cc1"
},
"smiles": "O=C(Cl)c1ccc(OC(F)(F)F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}