Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(-c2noc(C3CN(C(N)=NO)C3)n2)cc1NC(=O)c1cnc2ccccn12
InChiKey
KVFBVNOPQVOXBW-UHFFFAOYSA-N
Route Signature
c565c5f98db94cced1ba47e61d88253135c7c9cdba66e6211b1b350419f0eebe
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_7b0ef95038e45b9d255f0d4b",
"signature": "c565c5f98db94cced1ba47e61d88253135c7c9cdba66e6211b1b350419f0eebe",
"contentHash": "414e72b8bdbad0daef8b4fd317753daf1a904276744727f879bb9ff26e36197b",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_e1014c003c0e932563580f64",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-01503",
"moleculeId": "sa_6d19afe85d5f47994a895d6b",
"smiles": "Cc1ccc(-c2noc(C3CN(C(N)=NO)C3)n2)cc1NC(=O)c1cnc2ccccn12",
"routeLength": 6,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_6d19afe85d5f47994a895d6b",
"inchikey": "KVFBVNOPQVOXBW-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2noc(C3CN(C(N)=NO)C3)n2)cc1NC(=O)c1cnc2ccccn12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "5660",
"routeId": "sa_7b0ef95038e45b9d255f0d4b",
"moleculeId": "sa_6d19afe85d5f47994a895d6b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_6d19afe85d5f47994a895d6b",
"inchikey": "KVFBVNOPQVOXBW-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2noc(C3CN(C(N)=NO)C3)n2)cc1NC(=O)c1cnc2ccccn12"
},
"smiles": "Cc1ccc(-c2noc(C3CN(C(N)=NO)C3)n2)cc1NC(=O)c1cnc2ccccn12",
"reactionStepId": "sa_8cf338bd3a807958a60501f0",
"template": null,
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"reactionStep": {
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"reactionHash": "6838cc5d25f2ab11873d50887cfcbca4a89452afa616df6c3a893a33957ff005"
},
"children": [
{
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"parentId": "5660",
"isLeaf": true,
"molecule": {
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"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"smiles": "NO",
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"template": null,
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},
{
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"molecule": {
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},
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"reactionStepId": "sa_1f507e462b50001431ddfd99",
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"reactionStep": {
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"reactionHash": "f0db6492040143cad748099576208ecf3526bd5ab462de2fb290330e4bad86c1"
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"moleculeId": "sa_30011d6f02d7317821269823",
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"isLeaf": true,
"molecule": {
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"inchikey": "ATDGTVJJHBUTRL-UHFFFAOYSA-N",
"smiles": "N#CBr"
},
"smiles": "N#CBr",
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},
{
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"smiles": "Cc1ccc(-c2noc(C3CNC3)n2)cc1NC(=O)c1cnc2ccccn12"
},
"smiles": "Cc1ccc(-c2noc(C3CNC3)n2)cc1NC(=O)c1cnc2ccccn12",
"reactionStepId": "sa_02cbdbba96433a2893b6cd39",
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"metadata": "{\"annotations\":{\"ID\":\"US20140228347A1;0432;1563564\",\"rsmi\":\"CC(C)(C)OC(=O)[N:24]1[CH2:23][CH:22]([c:21]2[o:20][n:19][c:18](-[c:17]3[cH:16][c:3]([NH:4][C:5](=[O:6])[c:7]4[cH:8][n:9][c:10]5[cH:11][cH:12][cH:13][cH:14][n:15]45)[c:2]([CH3:1])[cH:28][cH:27]3)[n:26]2)[CH2:25]1>C1COCCO1.CC#N.Cl>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][n:9][c:10]3[cH:11][cH:12][cH:13][cH:14][n:15]23)[cH:16][c:17](-[c:18]2[n:19][o:20][c:21]([CH:22]3[CH2:23][NH:24][CH2:25]3)[n:26]2)[cH:27][cH:28]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[N:24]1[CH2:23][CH:22]([c:21]2[o:20][n:19][c:18](-[c:17]3[cH:16][c:3]([NH:4][C:5](=[O:6])[c:7]4[cH:8][n:9][c:10]5[cH:11][cH:12][cH:13][cH:14][n:15]45)[c:2]([CH3:1])[cH:28][cH:27]3)[n:26]2)[CH2:25]1>C1COCCO1.CC#N.Cl>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][n:9][c:10]3[cH:11][cH:12][cH:13][cH:14][n:15]23)[cH:16][c:17](-[c:18]2[n:19][o:20][c:21]([CH:22]3[CH2:23][NH:24][CH2:25]3)[n:26]2)[cH:27][cH:28]1\"}",
"reactionStep": {
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},
"smiles": "Cc1ccc(-c2noc(C3CN(C(=O)OC(C)(C)C)C3)n2)cc1NC(=O)c1cnc2ccccn12",
"reactionStepId": "sa_3764f72063e98ff76a7e3765",
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]
}
}