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
7ecf2c7dadbba58d8b39c47f1638c288d089980d992efaa246242620a48fcd5c
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_2cf0e0246f6fde4625850248",
"signature": "7ecf2c7dadbba58d8b39c47f1638c288d089980d992efaa246242620a48fcd5c",
"contentHash": "c8dea07b437b0fe64b99ad6b071540806fa9b3a5155f132c68df527dd674c04c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_650990767949727d80a83655",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-03238",
"moleculeId": "sa_4fa9e968dec5051deda7336b",
"smiles": "[N-]=[N+]=NCc1cc(CC(=O)O)ccc1O",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_4fa9e968dec5051deda7336b",
"inchikey": "MPCNGFFKSOKILM-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NCc1cc(CC(=O)O)ccc1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15070",
"routeId": "sa_2cf0e0246f6fde4625850248",
"moleculeId": "sa_4fa9e968dec5051deda7336b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_4fa9e968dec5051deda7336b",
"inchikey": "MPCNGFFKSOKILM-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NCc1cc(CC(=O)O)ccc1O"
},
"smiles": "[N-]=[N+]=NCc1cc(CC(=O)O)ccc1O",
"reactionStepId": "sa_e5eb9d18820f40eda29125ae",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_e5eb9d18820f40eda29125ae",
"reactionHash": "4e6f4933b5ed031cb51a2906cd5dc9c5ac629ef743dc44ade5ff45b6ee6faa16"
},
"children": [
{
"id": "15071",
"routeId": "sa_2cf0e0246f6fde4625850248",
"moleculeId": "sa_50a8f83dd89c267fbada1205",
"parentId": "15070",
"isLeaf": true,
"molecule": {
"id": "sa_50a8f83dd89c267fbada1205",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"smiles": "[N-]=[N+]=[N-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15072",
"routeId": "sa_2cf0e0246f6fde4625850248",
"moleculeId": "sa_eeba7b2488ced63ee5cd0895",
"parentId": "15070",
"isLeaf": false,
"molecule": {
"id": "sa_eeba7b2488ced63ee5cd0895",
"inchikey": "XXUJNXNFUOWDOR-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1ccc(O)c(CCl)c1"
},
"smiles": "O=C(O)Cc1ccc(O)c(CCl)c1",
"reactionStepId": "sa_b3ece1bb7cda5e2a1348a902",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_b3ece1bb7cda5e2a1348a902",
"reactionHash": "80d792ca5e5e2376576b8e60df4b7ed59bc429c4427bd6352f387c75597c5f0b"
},
"children": [
{
"id": "15073",
"routeId": "sa_2cf0e0246f6fde4625850248",
"moleculeId": "sa_a83c1a0812f8cec033186c77",
"parentId": "15072",
"isLeaf": true,
"molecule": {
"id": "sa_a83c1a0812f8cec033186c77",
"inchikey": "VEXZGXHMUGYJMC-UHFFFAOYSA-N",
"smiles": "Cl"
},
"smiles": "Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15074",
"routeId": "sa_2cf0e0246f6fde4625850248",
"moleculeId": "sa_fa48b0311f9ecb906b2132fe",
"parentId": "15072",
"isLeaf": true,
"molecule": {
"id": "sa_fa48b0311f9ecb906b2132fe",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"smiles": "C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15075",
"routeId": "sa_2cf0e0246f6fde4625850248",
"moleculeId": "sa_3b02a00ea841e3e2c783209c",
"parentId": "15072",
"isLeaf": true,
"molecule": {
"id": "sa_3b02a00ea841e3e2c783209c",
"inchikey": "XQXPVVBIMDBYFF-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1ccc(O)cc1"
},
"smiles": "O=C(O)Cc1ccc(O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}