Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(-c2nn(-c3ccccc3)c3c2C(c2ccccc2)C(C#N)=C(N)O3)cc1
InChiKey
APGMIYQSKPWOIM-UHFFFAOYSA-N
Route Content Hash
01314bb817f9b4a058592dfb5970f8ccb5b7bac36fa20d7c5896616a82371d9b
Route Signature
5b1b8d6d5adc1ddca4075b0d8f21a79cb283667c9bf3652341d2e50497e1820b
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzrg00ex19dd3oeemwx7",
"signature": "5b1b8d6d5adc1ddca4075b0d8f21a79cb283667c9bf3652341d2e50497e1820b",
"contentHash": "01314bb817f9b4a058592dfb5970f8ccb5b7bac36fa20d7c5896616a82371d9b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzrg00ew19ddre1u2gfl",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-06119",
"moleculeId": "elys3zlkny9mfhuok29mxx8r",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "elys3zlkny9mfhuok29mxx8r",
"inchikey": "APGMIYQSKPWOIM-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2nn(-c3ccccc3)c3c2C(c2ccccc2)C(C#N)=C(N)O3)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzrh00ey19dd3efx12di",
"routeId": "cmisbzzrg00ex19dd3oeemwx7",
"moleculeId": "elys3zlkny9mfhuok29mxx8r",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09353121B2;0181;1767726\",\"rsmi\":\"O=[CH:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1.[CH2:25]([C:26]#[N:27])[C:28]#[N:29].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7]2=[N:8][N:9]([c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[C:16](=[O:30])[CH2:17]2)[cH:31][cH:32]1>CCN(CC)CC.CCO>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][n:9](-[c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[c:16]3[c:17]2[CH:18]([c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[C:25]([C:26]#[N:27])=[C:28]([NH2:29])[O:30]3)[cH:31][cH:32]1\"}",
"molecule": {
"id": "elys3zlkny9mfhuok29mxx8r",
"inchikey": "APGMIYQSKPWOIM-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2nn(-c3ccccc3)c3c2C(c2ccccc2)C(C#N)=C(N)O3)cc1"
},
"children": [
{
"id": "cmisbzzrh00ez19dd9o7r12k0",
"routeId": "cmisbzzrg00ex19dd3oeemwx7",
"moleculeId": "zgs91e7c79a8mh3mlka85n03",
"parentId": "cmisbzzrh00ey19dd3efx12di",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09353121B2;0167;1767721\",\"rsmi\":\"CCO[C:16](=[O:17])[CH2:18][C:7](=O)[c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:20][cH:19]1.[NH2:8][NH:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1>CCO>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7]2=[N:8][N:9]([c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[C:16](=[O:17])[CH2:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "zgs91e7c79a8mh3mlka85n03",
"inchikey": "JSJKAIQJGDEDOI-UHFFFAOYSA-N",
"smiles": "COc1ccc(C2=NN(c3ccccc3)C(=O)C2)cc1"
},
"children": [
{
"id": "cmisbzzrh00f219ddhzkuixq2",
"routeId": "cmisbzzrg00ex19dd3oeemwx7",
"moleculeId": "z5kiuv1ze67f4lda7jfr4s7k",
"parentId": "cmisbzzrh00ez19dd9o7r12k0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z5kiuv1ze67f4lda7jfr4s7k",
"inchikey": "KRAHENMBSVAAHD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)c1ccc(OC)cc1"
},
"children": []
},
{
"id": "cmisbzzrh00f319ddc7bys24v",
"routeId": "cmisbzzrg00ex19dd3oeemwx7",
"moleculeId": "ti74hwztgog3rbp37nj0m0qq",
"parentId": "cmisbzzrh00ez19dd9o7r12k0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ti74hwztgog3rbp37nj0m0qq",
"inchikey": "HKOOXMFOFWEVGF-UHFFFAOYSA-N",
"smiles": "NNc1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisbzzrh00f019ddqptd2yb8",
"routeId": "cmisbzzrg00ex19dd3oeemwx7",
"moleculeId": "v3iajkcudji0nso5ntjtykp2",
"parentId": "cmisbzzrh00ey19dd3efx12di",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v3iajkcudji0nso5ntjtykp2",
"inchikey": "CUONGYYJJVDODC-UHFFFAOYSA-N",
"smiles": "N#CCC#N"
},
"children": []
},
{
"id": "cmisbzzrh00f119dd8quupj0r",
"routeId": "cmisbzzrg00ex19dd3oeemwx7",
"moleculeId": "dz57toft8ywwb0wbu12icedq",
"parentId": "cmisbzzrh00ey19dd3efx12di",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dz57toft8ywwb0wbu12icedq",
"inchikey": "HUMNYLRZRPPJDN-UHFFFAOYSA-N",
"smiles": "O=Cc1ccccc1"
},
"children": []
}
]
}
}