Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
[N-]=[N+]=NCc1cc(CC(=O)O)ccc1O
InChiKey
MPCNGFFKSOKILM-UHFFFAOYSA-N
Route Signature
4d80f5cd5f429b8c7079be7173ce8fc574c002fbea6a27170769ed1bc848c6dc
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09za00de7qddmn4yl059",
"signature": "4d80f5cd5f429b8c7079be7173ce8fc574c002fbea6a27170769ed1bc848c6dc",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09z900dd7qddvs8jbd8b",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03238",
"moleculeId": "tolcwtepk1t790u8xhc90g4a",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tolcwtepk1t790u8xhc90g4a",
"inchikey": "MPCNGFFKSOKILM-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NCc1cc(CC(=O)O)ccc1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09za00df7qddt64zijaj",
"routeId": "cmisc09za00de7qddmn4yl059",
"moleculeId": "tolcwtepk1t790u8xhc90g4a",
"parentId": null,
"reactionStepId": "xmbz1djtrkb2d4orolun4qlg",
"isLeaf": false,
"molecule": {
"id": "tolcwtepk1t790u8xhc90g4a",
"inchikey": "MPCNGFFKSOKILM-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NCc1cc(CC(=O)O)ccc1O"
},
"reactionStep": {
"id": "xmbz1djtrkb2d4orolun4qlg",
"reactionHash": "4e6f4933b5ed031cb51a2906cd5dc9c5ac629ef743dc44ade5ff45b6ee6faa16",
"template": null,
"metadata": "{\"ID\":\"US04236002;;74769\",\"rsmi\":\"Cl[CH2:4][c:5]1[c:6]([OH:7])[cH:8][cH:9][c:10]([CH2:11][C:12](=[O:13])[OH:14])[cH:15]1.[N-:1]=[N+:2]=[N-:3]>O.[Na+]>[N-:1]=[N+:2]=[N:3][CH2:4][c:5]1[c:6]([OH:7])[cH:8][cH:9][c:10]([CH2:11][C:12](=[O:13])[OH:14])[cH:15]1\"}"
},
"children": [
{
"id": "cmisc09za00dg7qddg5p853tj",
"routeId": "cmisc09za00de7qddmn4yl059",
"moleculeId": "g1so10npe0q0fl24lpgsxygq",
"parentId": "cmisc09za00df7qddt64zijaj",
"reactionStepId": "rpto5gexrsrkaxcs7fngx1g9",
"isLeaf": false,
"molecule": {
"id": "g1so10npe0q0fl24lpgsxygq",
"inchikey": "XXUJNXNFUOWDOR-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1ccc(O)c(CCl)c1"
},
"reactionStep": {
"id": "rpto5gexrsrkaxcs7fngx1g9",
"reactionHash": "80d792ca5e5e2376576b8e60df4b7ed59bc429c4427bd6352f387c75597c5f0b",
"template": null,
"metadata": "{\"ID\":\"US04236002;;74759\",\"rsmi\":\"O=[CH2:8].[ClH:9].[O:1]=[C:2]([OH:3])[CH2:4][c:5]1[cH:6][cH:7][c:10]([OH:11])[cH:12][cH:13]1>>[O:1]=[C:2]([OH:3])[CH2:4][c:5]1[cH:6][c:7]([CH2:8][Cl:9])[c:10]([OH:11])[cH:12][cH:13]1\"}"
},
"children": [
{
"id": "cmisc09za00di7qdd0bdgt7vg",
"routeId": "cmisc09za00de7qddmn4yl059",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisc09za00dg7qddg5p853tj",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09za00dj7qdduxg8qlrc",
"routeId": "cmisc09za00de7qddmn4yl059",
"moleculeId": "a928q1fe8egvaewipyehzm4h",
"parentId": "cmisc09za00dg7qddg5p853tj",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "a928q1fe8egvaewipyehzm4h",
"inchikey": "VEXZGXHMUGYJMC-UHFFFAOYSA-N",
"smiles": "Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09zb00dk7qdd2i5x71s6",
"routeId": "cmisc09za00de7qddmn4yl059",
"moleculeId": "ha7brl8t6ypoqnwsyf9v36ox",
"parentId": "cmisc09za00dg7qddg5p853tj",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ha7brl8t6ypoqnwsyf9v36ox",
"inchikey": "XQXPVVBIMDBYFF-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1ccc(O)cc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc09za00dh7qddr38zq5dp",
"routeId": "cmisc09za00de7qddmn4yl059",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisc09za00df7qddt64zijaj",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"reactionStep": null,
"children": []
}
]
}
}