Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=CCN(C)CCCCC[C@H]1CC[C@H](CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChiKey
OBVMNZIBMJIBBY-MEMLXQNLSA-N
Route Signature
a0e62a63998015c6001cc89097ef810dda253e952e79c1d3785ff9d49c27c74e
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09xh007j7qddnhj1b4dn",
"signature": "a0e62a63998015c6001cc89097ef810dda253e952e79c1d3785ff9d49c27c74e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09xg007i7qdd8052opax",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06783",
"moleculeId": "zh6axbgvvcavolit8r68vlo0",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zh6axbgvvcavolit8r68vlo0",
"inchikey": "OBVMNZIBMJIBBY-MEMLXQNLSA-N",
"smiles": "C=CCN(C)CCCCC[C@H]1CC[C@H](CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09xh007k7qddpb73j1n4",
"routeId": "cmisc09xh007j7qddnhj1b4dn",
"moleculeId": "zh6axbgvvcavolit8r68vlo0",
"parentId": null,
"reactionStepId": "ukk5d712cc4np8lxaeh7usyv",
"isLeaf": false,
"molecule": {
"id": "zh6axbgvvcavolit8r68vlo0",
"inchikey": "OBVMNZIBMJIBBY-MEMLXQNLSA-N",
"smiles": "C=CCN(C)CCCCC[C@H]1CC[C@H](CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1"
},
"reactionStep": {
"id": "ukk5d712cc4np8lxaeh7usyv",
"reactionHash": "fa896e3672898bfaa8138c9fdc0bab79e6df528f0df1c3fa3854d7f6457cb831",
"template": null,
"metadata": "{\"ID\":\"US06953806B2;0128;700862\",\"rsmi\":\"Br[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][C@H:11]1[CH2:12][CH2:13][C@H:14]([CH2:15][N:16]([CH3:17])[S:18](=[O:19])(=[O:20])[c:21]2[cH:22][cH:23][c:24]([C:25]([F:26])([F:27])[F:28])[cH:29][cH:30]2)[CH2:31][CH2:32]1.[CH2:1]=[CH:2][CH2:3][NH:4][CH3:5]>CO>[CH2:1]=[CH:2][CH2:3][N:4]([CH3:5])[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][C@H:11]1[CH2:12][CH2:13][C@H:14]([CH2:15][N:16]([CH3:17])[S:18](=[O:19])(=[O:20])[c:21]2[cH:22][cH:23][c:24]([C:25]([F:26])([F:27])[F:28])[cH:29][cH:30]2)[CH2:31][CH2:32]1\"}"
},
"children": [
{
"id": "cmisc09xh007l7qddcczhuzel",
"routeId": "cmisc09xh007j7qddnhj1b4dn",
"moleculeId": "wcjysaoekkw4dsarocm3qvkm",
"parentId": "cmisc09xh007k7qddpb73j1n4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wcjysaoekkw4dsarocm3qvkm",
"inchikey": "IOXXVNYDGIXMIP-UHFFFAOYSA-N",
"smiles": "C=CCNC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09xh007m7qdd362uepiy",
"routeId": "cmisc09xh007j7qddnhj1b4dn",
"moleculeId": "gfre4okvttambllinhutu7yd",
"parentId": "cmisc09xh007k7qddpb73j1n4",
"reactionStepId": "ak8kplsvl9mj577sy664mgkf",
"isLeaf": false,
"molecule": {
"id": "gfre4okvttambllinhutu7yd",
"inchikey": "PQHJGAFZYPCHBU-QAQDUYKDSA-N",
"smiles": "CN(C[C@H]1CC[C@H](CCCCCBr)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1"
},
"reactionStep": {
"id": "ak8kplsvl9mj577sy664mgkf",
"reactionHash": "541cbe670657e599a6dde1cead958ebe6020d7b6a8c52de4513d7c120130c6ad",
"template": null,
"metadata": "{\"ID\":\"US06953806B2;0126;700860\",\"rsmi\":\"O[S:16](Cl)(=[O:17])=[O:18].[CH3:1][NH:2][CH2:3][C@H:4]1[CH2:5][CH2:6][C@H:7]([CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][Br:13])[CH2:14][CH2:15]1.[cH:19]1[cH:20][cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[cH:27][cH:28]1>C1CCOC1.Cl.O.O=C(O)O.[K+].[K+]>[CH3:1][N:2]([CH2:3][C@H:4]1[CH2:5][CH2:6][C@H:7]([CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][Br:13])[CH2:14][CH2:15]1)[S:16](=[O:17])(=[O:18])[c:19]1[cH:20][cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[cH:27][cH:28]1\"}"
},
"children": [
{
"id": "cmisc09xi007n7qddhh7f73hg",
"routeId": "cmisc09xh007j7qddnhj1b4dn",
"moleculeId": "olr0jdach7hwaqyekbf9xxwk",
"parentId": "cmisc09xh007m7qdd362uepiy",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "olr0jdach7hwaqyekbf9xxwk",
"inchikey": "SYKLKROVKQBKDH-JOCQHMNTSA-N",
"smiles": "CNC[C@H]1CC[C@H](CCCCCBr)CC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09xi007o7qdd6og4gxvk",
"routeId": "cmisc09xh007j7qddnhj1b4dn",
"moleculeId": "n7j7k5jjxjk8tvlsf5vvh15q",
"parentId": "cmisc09xh007m7qdd362uepiy",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "n7j7k5jjxjk8tvlsf5vvh15q",
"inchikey": "GETTZEONDQJALK-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccccc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09xi007p7qddgy9tiz25",
"routeId": "cmisc09xh007j7qddnhj1b4dn",
"moleculeId": "mtnlqsy44venzdg03eaadqn0",
"parentId": "cmisc09xh007m7qdd362uepiy",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "mtnlqsy44venzdg03eaadqn0",
"inchikey": "XTHPWXDJESJLNJ-UHFFFAOYSA-N",
"smiles": "O=S(=O)(O)Cl"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}