Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(N)c(Cl)cc1C(=O)NCCCC1CN(Cc2ccccc2)CCO1
InChiKey
UVTNCRCSZDFKQV-UHFFFAOYSA-N
Route Content Hash
3b0893309b131dac35f6bd0f880df311aa02974db61f191fc173ed74c0713264
Route Signature
161e9335dd886ea666e4120882c139d06dc9ddf7db13a9bc9ab062f7c741f2ed
Synthesis route with 10 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc04b601563oddhf6vhdcl",
"signature": "161e9335dd886ea666e4120882c139d06dc9ddf7db13a9bc9ab062f7c741f2ed",
"contentHash": "3b0893309b131dac35f6bd0f880df311aa02974db61f191fc173ed74c0713264",
"length": 10,
"isConvergent": false
},
"target": {
"id": "cmisc04b601553oddfr4zyn8p",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00012",
"moleculeId": "rmiv89ohgcjd7woya05flmoe",
"routeLength": 10,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "UVTNCRCSZDFKQV-UHFFFAOYSA-N",
"smiles": "COc1cc(N)c(Cl)cc1C(=O)NCCCC1CN(Cc2ccccc2)CCO1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "rmiv89ohgcjd7woya05flmoe",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04870074;;199652\",\"rsmi\":\"O[C:5]([c:4]1[c:3]([O:2][CH3:1])[cH:29][c:27]([NH2:28])[c:25]([Cl:26])[cH:24]1)=[O:6].[NH2:7][CH2:8][CH2:9][CH2:10][CH:11]1[CH2:12][N:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22][O:23]1>CCN=C=NCCCN(C)C.Cl.ClCCl>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[NH:7][CH2:8][CH2:9][CH2:10][CH:11]2[CH2:12][N:13]([CH2:14][c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[CH2:21][CH2:22][O:23]2)[cH:24][c:25]([Cl:26])[c:27]([NH2:28])[cH:29]1\"}",
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"smiles": "COc1cc(N)c(Cl)cc1C(=O)NCCCC1CN(Cc2ccccc2)CCO1"
},
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{
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{
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"metadata": "{\"ID\":\"US04870074;;199687\",\"rsmi\":\"[N:1]#[C:2][CH2:3][CH2:4][CH:5]1[CH2:6][N:7]([CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[CH2:15][CH2:16][O:17]1>CCO.N.O.[Ni]>[NH2:1][CH2:2][CH2:3][CH2:4][CH:5]1[CH2:6][N:7]([CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[CH2:15][CH2:16][O:17]1\"}",
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"inchikey": "FDAXHDFKDZSHQV-UHFFFAOYSA-N",
"smiles": "NCCCC1CN(Cc2ccccc2)CCO1"
},
"children": [
{
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"metadata": "{\"ID\":\"US04870074;;199686\",\"rsmi\":\"Cl[CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1.[N:1]#[C:2][CH2:3][CH2:4][CH:5]1[CH2:6][NH:7][CH2:15][CH2:16][O:17]1>CCC(C)=O.O=C(O)O.I.[K+].[K+].[K+]>[N:1]#[C:2][CH2:3][CH2:4][CH:5]1[CH2:6][N:7]([CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[CH2:15][CH2:16][O:17]1\"}",
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},
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{
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"metadata": "{\"ID\":\"US04870074;;199685\",\"rsmi\":\"O=C(OCc1ccccc1)[N:7]1[CH2:6][CH:5]([CH2:4][CH2:3][C:2]#[N:1])[O:10][CH2:9][CH2:8]1>CCO.[Pd]>[N:1]#[C:2][CH2:3][CH2:4][CH:5]1[CH2:6][NH:7][CH2:8][CH2:9][O:10]1\"}",
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{
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"metadata": "{\"ID\":\"US04870074;;199684\",\"rsmi\":\"Cl[CH2:3][CH2:4][CH:5]1[CH2:6][N:7]([C:8](=[O:9])[O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[CH2:18][CH2:19][O:20]1.[N:1]#[CH:2]>CN(C)C=O.O.I.[K+].[K+]>[N:1]#[C:2][CH2:3][CH2:4][CH:5]1[CH2:6][N:7]([C:8](=[O:9])[O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[CH2:18][CH2:19][O:20]1\"}",
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"molecule": {
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{
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"metadata": "{\"ID\":\"US04870074;;199683\",\"rsmi\":\"ClC(Cl)[Cl:18].O[CH2:17][CH2:16][CH:15]1[O:14][CH2:13][CH2:12][N:11]([C:2](=[O:1])[O:3][CH2:4][c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[CH2:19]1>CN(C)C=O.O=S(Cl)Cl>[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH2:13][O:14][CH:15]([CH2:16][CH2:17][Cl:18])[CH2:19]1\"}",
"molecule": {
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"smiles": "ClC(Cl)Cl"
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{
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"metadata": "{\"ID\":\"US04870074;;199682\",\"rsmi\":\"CC(=O)[O:18][CH2:17][CH2:16][CH:15]1[O:14][CH2:13][CH2:12][N:11]([C:2](=[O:1])[O:3][CH2:4][c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[CH2:19]1>CCO.O.[K+].O>[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH2:13][O:14][CH:15]([CH2:16][CH2:17][OH:18])[CH2:19]1\"}",
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"metadata": "{\"ID\":\"US04870074;;199681\",\"rsmi\":\"Cl[C:10](=[O:11])[O:12][CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1.c1ccc(C[N:9]2[CH2:8][CH:7]([CH2:6][CH2:5][O:4][C:2]([CH3:1])=[O:3])[O:22][CH2:21][CH2:20]2)cc1>CC#N>[CH3:1][C:2](=[O:3])[O:4][CH2:5][CH2:6][CH:7]1[CH2:8][N:9]([C:10](=[O:11])[O:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[CH2:20][CH2:21][O:22]1\"}",
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{
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{
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}