Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCNc1nc(C)cc(C(=N)NO)n1
InChiKey
SYJCVUFORVXAPC-UHFFFAOYSA-N
Route Content Hash
c5dd5fc65a4700d0cfd90c91b4fcbdf12f2fae644d63c8f3c8cf1400c435e325
Route Signature
d4b8a9fd720281f0ea9fb4f5effee52f381d802454d9c06a371545a5d60769fb
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d2801fya8ddoyxkog0y",
"signature": "d21f984b817c66e92bb1232947777c20903fe748450dd06b214c9419cfea21df",
"contentHash": "ccfaef7c874f609d8bd299776809fa49d675968c7a5e938fafe3ea008f233cb0",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0d2601fla8ddl7n1aa2v",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-02185",
"moleculeId": "ie95mgl7i21150vyslchho9v",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ie95mgl7i21150vyslchho9v",
"inchikey": "SYJCVUFORVXAPC-UHFFFAOYSA-N",
"smiles": "CCCNc1nc(C)cc(C(=N)NO)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0d2901fza8dd39dkmtzq",
"routeId": "cmisc0d2801fya8ddoyxkog0y",
"moleculeId": "ie95mgl7i21150vyslchho9v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110046170A1;0239;1018783\",\"rsmi\":\"Cl[c:5]1[n:6][c:7]([CH3:8])[cH:9][c:10]([C:11](=[NH:12])[NH:13][OH:14])[n:15]1.[CH3:1][CH2:2][CH2:3][NH2:4]>CC#N.O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([CH3:8])[cH:9][c:10]([C:11](=[NH:12])[NH:13][OH:14])[n:15]1\"}",
"molecule": {
"id": "ie95mgl7i21150vyslchho9v",
"inchikey": "SYJCVUFORVXAPC-UHFFFAOYSA-N",
"smiles": "CCCNc1nc(C)cc(C(=N)NO)n1"
},
"children": [
{
"id": "cmisc0d2901g0a8ddcv5az855",
"routeId": "cmisc0d2801fya8ddoyxkog0y",
"moleculeId": "mqkofa3hai6dx9j9s1oc99xc",
"parentId": "cmisc0d2901fza8dd39dkmtzq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mqkofa3hai6dx9j9s1oc99xc",
"inchikey": "WGYKZJWCGVVSQN-UHFFFAOYSA-N",
"smiles": "CCCN"
},
"children": []
},
{
"id": "cmisc0d2901g1a8ddckf9p3p9",
"routeId": "cmisc0d2801fya8ddoyxkog0y",
"moleculeId": "qmb0ugnp4ct22eu9ar3qo6z2",
"parentId": "cmisc0d2901fza8dd39dkmtzq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110046170A1;0238;1018782\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][c:4]([C:5]#[N:6])[n:9][c:10]([Cl:11])[n:12]1.[NH2:7][OH:8]>CCN(CC)CC.CCO.Cl>[CH3:1][c:2]1[cH:3][c:4]([C:5](=[NH:6])[NH:7][OH:8])[n:9][c:10]([Cl:11])[n:12]1\"}",
"molecule": {
"id": "qmb0ugnp4ct22eu9ar3qo6z2",
"inchikey": "VFMIILAUWKQQEY-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=N)NO)nc(Cl)n1"
},
"children": [
{
"id": "cmisc0d2901g2a8dden6p048r",
"routeId": "cmisc0d2801fya8ddoyxkog0y",
"moleculeId": "na7005e4d4o8n5t6hw0k97su",
"parentId": "cmisc0d2901g1a8ddckf9p3p9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "na7005e4d4o8n5t6hw0k97su",
"inchikey": "SDYFYBAYSDNFRP-UHFFFAOYSA-N",
"smiles": "Cc1cc(C#N)nc(Cl)n1"
},
"children": []
},
{
"id": "cmisc0d2901g3a8ddbtxs3i2j",
"routeId": "cmisc0d2801fya8ddoyxkog0y",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc0d2901g1a8ddckf9p3p9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
}
}