Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2ccnc(C)c2)c1
InChiKey
KWIABSXDVNXRAE-IHSNNDDKSA-N
Route Signature
4ff54231ae2af7806b4a94ad7b6a1483c93d707c8ad77a43f62d297811862252
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc049000xa3odd0ec4fiou",
"signature": "4ff54231ae2af7806b4a94ad7b6a1483c93d707c8ad77a43f62d297811862252",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisc049000x93odddt1zehsl",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00121",
"moleculeId": "ilpinfpsyku2m3hjvv0qzo1y",
"routeLength": 9,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ilpinfpsyku2m3hjvv0qzo1y",
"inchikey": "KWIABSXDVNXRAE-IHSNNDDKSA-N",
"smiles": "Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2ccnc(C)c2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc049100xb3odds3dyh918",
"routeId": "cmisc049000xa3odd0ec4fiou",
"moleculeId": "ilpinfpsyku2m3hjvv0qzo1y",
"parentId": null,
"reactionStepId": "azzfk3acohvx4k1pdakvgdl8",
"isLeaf": false,
"molecule": {
"id": "ilpinfpsyku2m3hjvv0qzo1y",
"inchikey": "KWIABSXDVNXRAE-IHSNNDDKSA-N",
"smiles": "Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2ccnc(C)c2)c1"
},
"reactionStep": {
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"reactionHash": "153176db2baad3b80a3c9c585138144cecf34b2adc1485f37eb9a56862131f18",
"template": null,
"metadata": "{\"ID\":\"US08106215B2;0552;1154633\",\"rsmi\":\"O[C:20](=[O:21])[c:22]1[cH:23][c:24]([CH3:25])[n:26][cH:27][cH:28]1.[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[c:6]([C:7](=[O:8])[N:9]3[CH2:10][C@@H:11]4[CH2:12][CH:13]([CH3:14])[CH2:15][C@@H:16]4[C@H:17]3[CH2:18][NH2:19])[n:29][c:30]([CH3:31])[s:32]2)[cH:33][cH:34][cH:35]1>>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[c:6]([C:7](=[O:8])[N:9]3[CH2:10][C@@H:11]4[CH2:12][CH:13]([CH3:14])[CH2:15][C@@H:16]4[C@H:17]3[CH2:18][NH:19][C:20](=[O:21])[c:22]3[cH:23][c:24]([CH3:25])[n:26][cH:27][cH:28]3)[n:29][c:30]([CH3:31])[s:32]2)[cH:33][cH:34][cH:35]1\"}"
},
"children": [
{
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"isLeaf": true,
"molecule": {
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},
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{
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},
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"template": null,
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},
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},
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},
"children": [
{
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"molecule": {
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"smiles": "CC1C[C@H]2CN[C@H](CNC(=O)C(F)(F)F)[C@H]2C1"
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"reactionStep": {
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"metadata": "{\"ID\":\"US08106215B2;0303;1154555\",\"rsmi\":\"CC(C)(C)OC(=O)[N:14]1[C@H:5]([CH2:6][NH:7][C:8](=[O:9])[C:10]([F:11])([F:12])[F:13])[C@H:4]2[CH2:3][CH:2]([CH3:1])[CH2:17][C@H:16]2[CH2:15]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH:2]1[CH2:3][C@@H:4]2[C@@H:5]([CH2:6][NH:7][C:8](=[O:9])[C:10]([F:11])([F:12])[F:13])[NH:14][CH2:15][C@@H:16]2[CH2:17]1\"}"
},
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"metadata": "{\"ID\":\"US08106215B2;0301;1154554\",\"rsmi\":\"CCO[C:8](=[O:9])[C:10]([F:11])([F:12])[F:13].[CH3:1][CH:2]1[CH2:3][C@@H:4]2[C@@H:5]([CH2:6][NH2:7])[N:14]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22][C@@H:23]2[CH2:24]1>C1CCOC1>[CH3:1][CH:2]1[CH2:3][C@@H:4]2[C@@H:5]([CH2:6][NH:7][C:8](=[O:9])[C:10]([F:11])([F:12])[F:13])[N:14]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22][C@@H:23]2[CH2:24]1\"}"
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}