Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NCCn1cnc2cc(C(=O)N3CCCC4CCCCC43)ccc21
InChiKey
AHHYMVYSVJIGKV-UHFFFAOYSA-N
Route Content Hash
2e7019f17f1e0da90a89d51429298a707fb06a21b45e18d0bb27b4d1e8707ca5
Route Signature
2e127f8fdb2bc35d1ebaf8bf2976a9954ab1197f7fec1117b3db25aaded4b2c5
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc042p009s3odd0y1azil9",
"signature": "2e127f8fdb2bc35d1ebaf8bf2976a9954ab1197f7fec1117b3db25aaded4b2c5",
"contentHash": "2e7019f17f1e0da90a89d51429298a707fb06a21b45e18d0bb27b4d1e8707ca5",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc042p009r3odd03m4wqtq",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00087",
"moleculeId": "rpdx6hlhks8p2tkqu7a6fedc",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "AHHYMVYSVJIGKV-UHFFFAOYSA-N",
"smiles": "NCCn1cnc2cc(C(=O)N3CCCC4CCCCC43)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc042p009s3odd0y1azil9",
"moleculeId": "rpdx6hlhks8p2tkqu7a6fedc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090118259A1;0756;699533\",\"rsmi\":\"[N-]=[N+]=[N:1][CH2:2][CH2:3][n:4]1[cH:5][n:6][c:7]2[c:8]1[cH:9][cH:10][c:11]([C:12](=[O:13])[N:14]1[CH2:15][CH2:16][CH2:17][CH:18]3[CH2:19][CH2:20][CH2:21][CH2:22][CH:23]13)[cH:24]2>CO.[Pd]>[NH2:1][CH2:2][CH2:3][n:4]1[cH:5][n:6][c:7]2[c:8]1[cH:9][cH:10][c:11]([C:12](=[O:13])[N:14]1[CH2:15][CH2:16][CH2:17][CH:18]3[CH2:19][CH2:20][CH2:21][CH2:22][CH:23]13)[cH:24]2\"}",
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},
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"metadata": "{\"ID\":\"US20090118259A1;0755;699532\",\"rsmi\":\"O[C:14]([c:13]1[cH:12][cH:11][c:10]2[n:6]([CH2:5][CH2:4][N:3]=[N+:2]=[N-:1])[cH:7][n:8][c:9]2[cH:26]1)=[O:15].[NH:16]1[CH2:17][CH2:18][CH2:19][CH:20]2[CH2:21][CH2:22][CH2:23][CH2:24][CH:25]12>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.On1nnc2ccccc21>[N-:1]=[N+:2]=[N:3][CH2:4][CH2:5][n:6]1[cH:7][n:8][c:9]2[c:10]1[cH:11][cH:12][c:13]([C:14](=[O:15])[N:16]1[CH2:17][CH2:18][CH2:19][CH:20]3[CH2:21][CH2:22][CH2:23][CH2:24][CH:25]13)[cH:26]2\"}",
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"molecule": {
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{
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"metadata": "{\"ID\":\"US20090118259A1;0748;699528\",\"rsmi\":\"C[O:16][C:14]([c:13]1[cH:12][cH:11][c:10]2[n:6]([CH2:5][CH2:4][N:3]=[N+:2]=[N-:1])[cH:7][n:8][c:9]2[cH:17]1)=[O:15]>C1CCOC1.O.[Li+].O>[N-:1]=[N+:2]=[N:3][CH2:4][CH2:5][n:6]1[cH:7][n:8][c:9]2[c:10]1[cH:11][cH:12][c:13]([C:14](=[O:15])[OH:16])[cH:17]2\"}",
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"metadata": "{\"ID\":\"US20090118259A1;0747;699527\",\"rsmi\":\"Cl[CH2:13][CH2:12][n:11]1[c:8]2[c:7]([cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:10][cH:9]2)[n:18][cH:17]1.[N-:14]=[N+:15]=[N-:16]>CS(C)=O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10]1)[n:11]([CH2:12][CH2:13][N:14]=[N+:15]=[N-:16])[cH:17][n:18]2\"}",
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"metadata": "{\"ID\":\"US20090118259A1;0746;699526\",\"rsmi\":\"O=[CH:15]O.[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([NH2:16])[c:8]([NH:11][CH2:12][CH2:13][Cl:14])[cH:9][cH:10]1>O=C(O)O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10]1)[n:11]([CH2:12][CH2:13][Cl:14])[cH:15][n:16]2\"}",
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"metadata": "{\"ID\":\"US20090118259A1;0745;699525\",\"rsmi\":\"O=[N+:8]([O-])[c:7]1[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:15][cH:14][c:9]1[NH:10][CH2:11][CH2:12][Cl:13]>CO.[Pd]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([NH2:8])[c:9]([NH:10][CH2:11][CH2:12][Cl:13])[cH:14][cH:15]1\"}",
"molecule": {
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"smiles": "COC(=O)c1ccc(NCCCl)c(N)c1"
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"metadata": "{\"ID\":\"US20090118259A1;0744;699524\",\"rsmi\":\"F[c:11]1[c:7]([N+:8](=[O:9])[O-:10])[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:17][cH:16]1.[NH2:12][CH2:13][CH2:14][Cl:15]>CN(C)C=O.Cl.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([N+:8](=[O:9])[O-:10])[c:11]([NH:12][CH2:13][CH2:14][Cl:15])[cH:16][cH:17]1\"}",
"molecule": {
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{
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{
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}