Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1nc(C)cc1C(=O)Nc1ccc(Cc2ccc3c(c2)C(=CO)C(=O)N3)cc1
InChiKey
DGIVUBQEEGDBQM-UHFFFAOYSA-N
Route Content Hash
d753b0b0f2bd898d848de1a9852ed14111971d602cb9e091a60e0ccc1ba88900
Route Signature
9d255ea48c1ec5ae851a66f3b234bb11c6e398143d677af75cd4732ea84bf85b
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ef02v119ddxz86f113",
"signature": "9d255ea48c1ec5ae851a66f3b234bb11c6e398143d677af75cd4732ea84bf85b",
"contentHash": "d753b0b0f2bd898d848de1a9852ed14111971d602cb9e091a60e0ccc1ba88900",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d5c01uca8ddqogqfet9",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-02184",
"moleculeId": "o9aourx133fpap49amvpt4lx",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o9aourx133fpap49amvpt4lx",
"inchikey": "DGIVUBQEEGDBQM-UHFFFAOYSA-N",
"smiles": "CCn1nc(C)cc1C(=O)Nc1ccc(Cc2ccc3c(c2)C(=CO)C(=O)N3)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00eg02v219ddpxl40qmd",
"routeId": "cmisc00ef02v119ddxz86f113",
"moleculeId": "o9aourx133fpap49amvpt4lx",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090208557A1;0172;750339\",\"rsmi\":\"CCO[CH:25]=[O:26].[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH3:6])[cH:7][c:8]1[C:9](=[O:10])[NH:11][c:12]1[cH:13][cH:14][c:15]([CH2:16][c:17]2[cH:18][cH:19][c:20]3[c:27]([cH:28]2)[CH2:24][C:22](=[O:23])[NH:21]3)[cH:29][cH:30]1>CCO.CCO.Cl.[Na+]>[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH3:6])[cH:7][c:8]1[C:9](=[O:10])[NH:11][c:12]1[cH:13][cH:14][c:15]([CH2:16][c:17]2[cH:18][cH:19][c:20]3[c:27]([cH:28]2)[C:24](=[CH:25][OH:26])[C:22](=[O:23])[NH:21]3)[cH:29][cH:30]1\"}",
"molecule": {
"id": "o9aourx133fpap49amvpt4lx",
"inchikey": "DGIVUBQEEGDBQM-UHFFFAOYSA-N",
"smiles": "CCn1nc(C)cc1C(=O)Nc1ccc(Cc2ccc3c(c2)C(=CO)C(=O)N3)cc1"
},
"children": [
{
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"moleculeId": "cuiadp29jbpawmdjwzd2ntep",
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"molecule": {
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"inchikey": "WBJINCZRORDGAQ-UHFFFAOYSA-N",
"smiles": "CCOC=O"
},
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},
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20090208557A1;0171;750338\",\"rsmi\":\"O[C:9]([c:8]1[n:3]([CH2:2][CH3:1])[n:4][c:5]([CH3:6])[cH:7]1)=[O:10].[NH2:11][c:12]1[cH:13][cH:14][c:15]([CH2:16][c:17]2[cH:18][cH:19][c:20]3[c:25]([cH:26]2)[CH2:24][C:22](=[O:23])[NH:21]3)[cH:27][cH:28]1>C1CCOC1.O=S(Cl)Cl>[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH3:6])[cH:7][c:8]1[C:9](=[O:10])[NH:11][c:12]1[cH:13][cH:14][c:15]([CH2:16][c:17]2[cH:18][cH:19][c:20]3[c:25]([cH:26]2)[CH2:24][C:22](=[O:23])[NH:21]3)[cH:27][cH:28]1\"}",
"molecule": {
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"inchikey": "HZSWNIOXFMFXID-UHFFFAOYSA-N",
"smiles": "CCn1nc(C)cc1C(=O)Nc1ccc(Cc2ccc3c(c2)CC(=O)N3)cc1"
},
"children": [
{
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"molecule": {
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"smiles": "CCn1nc(C)cc1C(=O)O"
},
"children": []
},
{
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"template": null,
"metadata": "{\"ID\":\"US20090208557A1;0170;750337\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10]3[c:15]([cH:16]2)[CH2:14][C:12](=[O:13])[NH:11]3)[cH:17][cH:18]1>CO.[Pd]>[NH2:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10]3[c:15]([cH:16]2)[CH2:14][C:12](=[O:13])[NH:11]3)[cH:17][cH:18]1\"}",
"molecule": {
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"inchikey": "RAOOQYQSMJUDKV-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cc2ccc3c(c2)CC(=O)N3)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20090208557A1;0169;750336\",\"rsmi\":\"O=[C:7]([c:6]1[cH:5][c:4]2[c:19]([cH:18][cH:17]1)[NH:20][C:2](=[O:1])[CH2:3]2)[c:8]1[cH:9][cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16]1>O=C(O)C(F)(F)F.B.[Na+]>[O:1]=[C:2]1[CH2:3][c:4]2[cH:5][c:6]([CH2:7][c:8]3[cH:9][cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16]3)[cH:17][cH:18][c:19]2[NH:20]1\"}",
"molecule": {
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"inchikey": "JKMVMICPIZREFA-UHFFFAOYSA-N",
"smiles": "O=C1Cc2cc(Cc3ccc([N+](=O)[O-])cc3)ccc2N1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20090208557A1;0154;750323\",\"rsmi\":\"Cl[C:7](=[O:8])[c:9]1[cH:10][cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17]1.[O:1]=[C:2]1[CH2:3][c:4]2[cH:5][cH:6][cH:18][cH:19][c:20]2[NH:21]1>CN(C)C=O.Cl.O.[Al+3].Cl.Cl.Cl>[O:1]=[C:2]1[CH2:3][c:4]2[cH:5][c:6]([C:7](=[O:8])[c:9]3[cH:10][cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17]3)[cH:18][cH:19][c:20]2[NH:21]1\"}",
"molecule": {
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"inchikey": "AMDJWMIYGKZLGA-UHFFFAOYSA-N",
"smiles": "O=C1Cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2N1"
},
"children": [
{
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"molecule": {
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"smiles": "O=C(Cl)c1ccc([N+](=O)[O-])cc1"
},
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{
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"smiles": "OC1=Nc2ccccc2C1"
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}
]
}
]
}
]
}
]
}
]
}
}