Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(F)C(c1cc(F)cc(CO)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(C#N)c2)C1
InChiKey
YJHLEOQQQIXEIK-UHFFFAOYSA-N
Route Signature
c000bac9e70eafb39fbfe0dac05d0ff48d68894c49ce1570f46b5b0989d5922e
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0d62a89f4adb112cb44e2b57",
"signature": "c000bac9e70eafb39fbfe0dac05d0ff48d68894c49ce1570f46b5b0989d5922e",
"contentHash": "80e484fe7607c747704c4bfeadcb8ad26e6425c830430e36cd2ca87815204642",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_d174915e4c1b82bb51a4be30",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-03183",
"moleculeId": "sa_55b46048e949c06df3411fb2",
"smiles": "CC(C)(F)C(c1cc(F)cc(CO)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(C#N)c2)C1",
"routeLength": 6,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_55b46048e949c06df3411fb2",
"inchikey": "YJHLEOQQQIXEIK-UHFFFAOYSA-N",
"smiles": "CC(C)(F)C(c1cc(F)cc(CO)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(C#N)c2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15040",
"routeId": "sa_0d62a89f4adb112cb44e2b57",
"moleculeId": "sa_55b46048e949c06df3411fb2",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "YJHLEOQQQIXEIK-UHFFFAOYSA-N",
"smiles": "CC(C)(F)C(c1cc(F)cc(CO)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(C#N)c2)C1"
},
"smiles": "CC(C)(F)C(c1cc(F)cc(CO)c1)C1CN(C(c2ccc(Cl)cc2)c2cccc(C#N)c2)C1",
"reactionStepId": "sa_4e64d66faa0ca2cff9c1fab8",
"template": null,
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"reactionStep": {
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"reactionHash": "4befb3be11fbe7b1a79117e59da9ed439509efa01ec740936a01d84e5ddf2333"
},
"children": [
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"moleculeId": "sa_acfe00c784c1f7949db7d0ca",
"parentId": "15040",
"isLeaf": false,
"molecule": {
"id": "sa_acfe00c784c1f7949db7d0ca",
"inchikey": "UMQDWFJQAXKUQR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(F)cc(C(C2CN(C(c3ccc(Cl)cc3)c3cccc(C#N)c3)C2)C(C)(C)F)c1"
},
"smiles": "CCOC(=O)c1cc(F)cc(C(C2CN(C(c3ccc(Cl)cc3)c3cccc(C#N)c3)C2)C(C)(C)F)c1",
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"reactionStep": {
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"reactionHash": "0a194c1831ac56b64757caeb5edbfc9ed91f69deff2ab543e7fb3d08d829464b"
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"children": [
{
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"moleculeId": "sa_ef23c1f93acc012d16db0d50",
"parentId": "15041",
"isLeaf": true,
"molecule": {
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"inchikey": "DADMMUBKKGUWDR-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C(Br)c2ccc(Cl)cc2)c1"
},
"smiles": "N#Cc1cccc(C(Br)c2ccc(Cl)cc2)c1",
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{
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"isLeaf": false,
"molecule": {
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"inchikey": "UTOADJYPRIHRQD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(F)cc(C(C2CNC2)C(C)(C)F)c1"
},
"smiles": "CCOC(=O)c1cc(F)cc(C(C2CNC2)C(C)(C)F)c1",
"reactionStepId": "sa_0063bd0b40ffa81531885f34",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070123505A1;1426;459915\",\"rsmi\":\"c1ccc(C(c2ccccc2)[N:12]2[CH2:11][CH:10]([CH:9]([c:8]3[cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:21][c:19]([F:20])[cH:18]3)[C:14]([CH3:15])([CH3:16])[F:17])[CH2:13]2)cc1>CCO.OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O.[H][H].O.O.[Pd+2]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([CH:9]([CH:10]2[CH2:11][NH:12][CH2:13]2)[C:14]([CH3:15])([CH3:16])[F:17])[cH:18][c:19]([F:20])[cH:21]1\"},\"mapped_reaction_smiles\":\"c1ccc(C(c2ccccc2)[N:12]2[CH2:11][CH:10]([CH:9]([c:8]3[cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:21][c:19]([F:20])[cH:18]3)[C:14]([CH3:15])([CH3:16])[F:17])[CH2:13]2)cc1>CCO.OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O.[H][H].O.O.[Pd+2]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([CH:9]([CH:10]2[CH2:11][NH:12][CH2:13]2)[C:14]([CH3:15])([CH3:16])[F:17])[cH:18][c:19]([F:20])[cH:21]1\"}",
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