Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)C(C#N)C1CCC2(CC1)OCCO2
InChiKey
UVBHJMKYLQOHTO-UHFFFAOYSA-N
Route Content Hash
3862bf08220b22263e46d36d873206e6fe65a400385b1c28fabd2f41f337d673
Route Signature
d62212f82922cec841e43d3a0e1f2ef2c890cf1afb870892baace4c4a71c0cb9
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzui00pv19dd6hs1824u",
"signature": "d62212f82922cec841e43d3a0e1f2ef2c890cf1afb870892baace4c4a71c0cb9",
"contentHash": "3862bf08220b22263e46d36d873206e6fe65a400385b1c28fabd2f41f337d673",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0ctc00gga8ddfcsr4bbl",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04655",
"moleculeId": "nlkin1ue3qm0aj19v4q5f6jt",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nlkin1ue3qm0aj19v4q5f6jt",
"inchikey": "UVBHJMKYLQOHTO-UHFFFAOYSA-N",
"smiles": "CN(C)C(C#N)C1CCC2(CC1)OCCO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisbzzui00pw19ddk49om4lu",
"routeId": "cmisbzzui00pv19dd6hs1824u",
"moleculeId": "nlkin1ue3qm0aj19v4q5f6jt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090286833A1;1015;794076\",\"rsmi\":\"O=[CH:4][CH:7]1[CH2:8][CH2:9][C:10]2([CH2:11][CH2:12]1)[O:13][CH2:14][CH2:15][O:16]2.[CH:5]#[N:6].[CH3:1][NH:2][CH3:3]>CO.Cl.O.[K+]>[CH3:1][N:2]([CH3:3])[CH:4]([C:5]#[N:6])[CH:7]1[CH2:8][CH2:9][C:10]2([CH2:11][CH2:12]1)[O:13][CH2:14][CH2:15][O:16]2\"}",
"molecule": {
"id": "nlkin1ue3qm0aj19v4q5f6jt",
"inchikey": "UVBHJMKYLQOHTO-UHFFFAOYSA-N",
"smiles": "CN(C)C(C#N)C1CCC2(CC1)OCCO2"
},
"children": [
{
"id": "cmisbzzui00px19ddr384qwye",
"routeId": "cmisbzzui00pv19dd6hs1824u",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisbzzui00pw19ddk49om4lu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisbzzui00py19ddj1mx9c01",
"routeId": "cmisbzzui00pv19dd6hs1824u",
"moleculeId": "ac0rh1ixvg9pvhnkqh15ypzp",
"parentId": "cmisbzzui00pw19ddk49om4lu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ac0rh1ixvg9pvhnkqh15ypzp",
"inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N",
"smiles": "CNC"
},
"children": []
},
{
"id": "cmisbzzui00pz19ddc87ixmwy",
"routeId": "cmisbzzui00pv19dd6hs1824u",
"moleculeId": "r4ooz49sdvq5jid22qee3i3k",
"parentId": "cmisbzzui00pw19ddk49om4lu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090286833A1;1010;794075\",\"rsmi\":\"CCO[C:2](=[O:1])[CH:3]1[CH2:4][CH2:5][C:6]2([CH2:7][CH2:8]1)[O:9][CH2:10][CH2:11][O:12]2>CC(C)C[Al+]CC(C)C.Cc1ccccc1.[HH]>[O:1]=[CH:2][CH:3]1[CH2:4][CH2:5][C:6]2([CH2:7][CH2:8]1)[O:9][CH2:10][CH2:11][O:12]2\"}",
"molecule": {
"id": "r4ooz49sdvq5jid22qee3i3k",
"inchikey": "HFBULKBCEFQYCJ-UHFFFAOYSA-N",
"smiles": "O=CC1CCC2(CC1)OCCO2"
},
"children": [
{
"id": "cmisbzzui00q019ddzwncbx96",
"routeId": "cmisbzzui00pv19dd6hs1824u",
"moleculeId": "vdbzwlbn3rapkbaly3dktyte",
"parentId": "cmisbzzui00pz19ddc87ixmwy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090286833A1;1005;794074\",\"rsmi\":\"O[CH2:13][CH2:14][OH:15].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9](=[O:12])[CH2:10][CH2:11]1>CCOCC.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9]2([CH2:10][CH2:11]1)[O:12][CH2:13][CH2:14][O:15]2\"}",
"molecule": {
"id": "vdbzwlbn3rapkbaly3dktyte",
"inchikey": "UXXWGBLTOSRBAY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCC2(CC1)OCCO2"
},
"children": [
{
"id": "cmisbzzuj00q119dd8ofdhfrj",
"routeId": "cmisbzzui00pv19dd6hs1824u",
"moleculeId": "l8b3678pfx6lw1q7cqm83m1x",
"parentId": "cmisbzzui00q019ddzwncbx96",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l8b3678pfx6lw1q7cqm83m1x",
"inchikey": "ZXYAWONOWHSQRU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCC(=O)CC1"
},
"children": []
},
{
"id": "cmisbzzuj00q219ddgb75cvs1",
"routeId": "cmisbzzui00pv19dd6hs1824u",
"moleculeId": "tk01vcqvdbi91gdmuscr5z5t",
"parentId": "cmisbzzui00q019ddzwncbx96",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tk01vcqvdbi91gdmuscr5z5t",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"children": []
}
]
}
]
}
]
}
}