Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc(OCC(C)N)c1
InChiKey
UKWBVFOYWVWPNE-UHFFFAOYSA-N
Route Content Hash
76196e149e3ac712503f8d387ac77754b7bf98d30960f9552245d0589037daf2
Route Signature
153fb3ae9435c1727ece71b9bdd0c946864e7cb775ad72f6990c738e5fec13bf
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": "cmisc0a5600yd7qddd9eob8zw",
"signature": "153fb3ae9435c1727ece71b9bdd0c946864e7cb775ad72f6990c738e5fec13bf",
"contentHash": "76196e149e3ac712503f8d387ac77754b7bf98d30960f9552245d0589037daf2",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a5600yc7qddiuep9v8j",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05297",
"moleculeId": "r66whpwoy8yl0u5qy5tfpkjc",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "r66whpwoy8yl0u5qy5tfpkjc",
"inchikey": "UKWBVFOYWVWPNE-UHFFFAOYSA-N",
"smiles": "Cc1cccc(OCC(C)N)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a5600ye7qdd5emn1ba6",
"routeId": "cmisc0a5600yd7qddd9eob8zw",
"moleculeId": "r66whpwoy8yl0u5qy5tfpkjc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US03987158;;14613\",\"rsmi\":\"O[N:11]=[C:9]([CH2:8][O:7][c:6]1[cH:5][cH:4][cH:3][c:2]([CH3:1])[cH:12]1)[CH3:10]>CCOCC.O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([O:7][CH2:8][CH:9]([CH3:10])[NH2:11])[cH:12]1\"}",
"molecule": {
"id": "r66whpwoy8yl0u5qy5tfpkjc",
"inchikey": "UKWBVFOYWVWPNE-UHFFFAOYSA-N",
"smiles": "Cc1cccc(OCC(C)N)c1"
},
"children": [
{
"id": "cmisc0a5600yf7qddyttc3i3m",
"routeId": "cmisc0a5600yd7qddd9eob8zw",
"moleculeId": "b0864sk5f98w5m1cu1e7d1qc",
"parentId": "cmisc0a5600ye7qdd5emn1ba6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US03987158;;14612\",\"rsmi\":\"O=[C:9]([CH2:8][O:7][c:6]1[cH:5][cH:4][cH:3][c:2]([CH3:1])[cH:13]1)[CH3:10].[NH2:11][OH:12]>CCO.Cl.O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([O:7][CH2:8][C:9]([CH3:10])=[N:11][OH:12])[cH:13]1\"}",
"molecule": {
"id": "b0864sk5f98w5m1cu1e7d1qc",
"inchikey": "AUXMCLUMRZBTNH-UHFFFAOYSA-N",
"smiles": "CC(COc1cccc(C)c1)=NO"
},
"children": [
{
"id": "cmisc0a5700yg7qdd3jg593tp",
"routeId": "cmisc0a5600yd7qddd9eob8zw",
"moleculeId": "eakl1619cm6cxs5s3xgogjz8",
"parentId": "cmisc0a5600yf7qddyttc3i3m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US03987158;;14611\",\"rsmi\":\"Cl[CH2:4][C:2]([CH3:1])=[O:3].[OH:5][c:6]1[cH:7][c:8]([CH3:9])[cH:10][cH:11][cH:12]1>CCC(C)=O.O.O=C(O)O.I.[K+].[K+].[K+]>[CH3:1][C:2](=[O:3])[CH2:4][O:5][c:6]1[cH:7][c:8]([CH3:9])[cH:10][cH:11][cH:12]1\"}",
"molecule": {
"id": "eakl1619cm6cxs5s3xgogjz8",
"inchikey": "CMZUPPWOTAZLEZ-UHFFFAOYSA-N",
"smiles": "CC(=O)COc1cccc(C)c1"
},
"children": [
{
"id": "cmisc0a5700yi7qddtmqpsfyq",
"routeId": "cmisc0a5600yd7qddd9eob8zw",
"moleculeId": "l7e8kpkratiif25292eoz3c8",
"parentId": "cmisc0a5700yg7qdd3jg593tp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l7e8kpkratiif25292eoz3c8",
"inchikey": "BULLHNJGPPOUOX-UHFFFAOYSA-N",
"smiles": "CC(=O)CCl"
},
"children": []
},
{
"id": "cmisc0a5700yj7qddiywln6g8",
"routeId": "cmisc0a5600yd7qddd9eob8zw",
"moleculeId": "f8i8ynly6tw5vspfjrhepv13",
"parentId": "cmisc0a5700yg7qdd3jg593tp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8i8ynly6tw5vspfjrhepv13",
"inchikey": "RLSSMJSEOOYNOY-UHFFFAOYSA-N",
"smiles": "Cc1cccc(O)c1"
},
"children": []
}
]
},
{
"id": "cmisc0a5700yh7qddnouf7gx7",
"routeId": "cmisc0a5600yd7qddd9eob8zw",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc0a5600yf7qddyttc3i3m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
}
}