Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ncc(C(=O)NCC(O)CO)c2scc(COc3ccc(Br)cc3)c12
InChiKey
NRGXTVPPRHONIC-UHFFFAOYSA-N
Route Content Hash
be55a2f3fa2c6195e23e728589d35e9f21a7ed1e7aeb1ef33b3e9ff102586dbd
Route Signature
484cf90902168ae6d4e55b6093c10b79d8cfa9171f6df3089f81bab446061236
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": "cmisc0ajy02fp7qddwt313pf8",
"signature": "484cf90902168ae6d4e55b6093c10b79d8cfa9171f6df3089f81bab446061236",
"contentHash": "be55a2f3fa2c6195e23e728589d35e9f21a7ed1e7aeb1ef33b3e9ff102586dbd",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ajx02fo7qddxkar41wq",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00582",
"moleculeId": "k9mkv9ibx4a53na6sz9elho4",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "k9mkv9ibx4a53na6sz9elho4",
"inchikey": "NRGXTVPPRHONIC-UHFFFAOYSA-N",
"smiles": "Nc1ncc(C(=O)NCC(O)CO)c2scc(COc3ccc(Br)cc3)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ajy02fq7qddvfqcda4m",
"routeId": "cmisc0ajy02fp7qddwt313pf8",
"moleculeId": "k9mkv9ibx4a53na6sz9elho4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110071147A1;0258;1029759\",\"rsmi\":\"CCO[C:6]([c:5]1[cH:4][n:3][c:2]([NH2:1])[c:15]2[c:14]1[s:27][cH:26][c:16]2[CH2:17][O:18][c:19]1[cH:20][cH:21][c:22]([Br:23])[cH:24][cH:25]1)=[O:7].[NH2:8][CH2:9][CH:10]([OH:11])[CH2:12][OH:13]>CCOC(C)=O.CO>[NH2:1][c:2]1[n:3][cH:4][c:5]([C:6](=[O:7])[NH:8][CH2:9][CH:10]([OH:11])[CH2:12][OH:13])[c:14]2[c:15]1[c:16]([CH2:17][O:18][c:19]1[cH:20][cH:21][c:22]([Br:23])[cH:24][cH:25]1)[cH:26][s:27]2\"}",
"molecule": {
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"inchikey": "NRGXTVPPRHONIC-UHFFFAOYSA-N",
"smiles": "Nc1ncc(C(=O)NCC(O)CO)c2scc(COc3ccc(Br)cc3)c12"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20110071147A1;0201;1029737\",\"rsmi\":\"Cl[c:9]1[n:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:12]2[c:11]1[c:15]([CH2:16][O:17][c:18]1[cH:19][cH:20][c:21]([Br:22])[cH:23][cH:24]1)[cH:14][s:13]2.[NH3:10]>C1COCCO1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([NH2:10])[c:11]2[c:12]1[s:13][cH:14][c:15]2[CH2:16][O:17][c:18]1[cH:19][cH:20][c:21]([Br:22])[cH:23][cH:24]1\"}",
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},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110071147A1;0198;1029736\",\"rsmi\":\"Br[CH2:16][c:15]1[c:11]2[c:9]([Cl:10])[n:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:12]2[s:13][cH:14]1.[OH:17][c:18]1[cH:19][cH:20][c:21]([Br:22])[cH:23][cH:24]1>C1CCOC1.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([Cl:10])[c:11]2[c:12]1[s:13][cH:14][c:15]2[CH2:16][O:17][c:18]1[cH:19][cH:20][c:21]([Br:22])[cH:23][cH:24]1\"}",
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},
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"metadata": "{\"ID\":\"US20110071147A1;0185;1029732\",\"rsmi\":\"O=C1CCC(=O)N1[Br:17].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([Cl:10])[c:11]2[c:12]1[s:13][cH:14][c:15]2[CH3:16]>CC(C)(C#N)N=NC(C)(C)C#N.ClC(Cl)(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([Cl:10])[c:11]2[c:12]1[s:13][cH:14][c:15]2[CH2:16][Br:17]\"}",
"molecule": {
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"metadata": "{\"ID\":\"US20110071147A1;0182;1029731\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:10].O=[c:9]1[nH:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:12]2[c:11]1[c:15]([CH3:16])[cH:14][s:13]2>CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([Cl:10])[c:11]2[c:12]1[s:13][cH:14][c:15]2[CH3:16]\"}",
"molecule": {
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},
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},
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{
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"smiles": "O=P(Cl)(Cl)Cl"
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{
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"molecule": {
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"smiles": "O=C1CCC(=O)N1Br"
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}
]
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{
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{
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{
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}
}