Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Cn1cncc1CO
InChiKey
QHLQRYOQMUYPSS-UHFFFAOYSA-N
Route Signature
a2810d7958f2b3b42134ad274ed592559f5c6fae01d846db22bc770b5e655fff
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_50b2d0b24d7ebd984b60a8d2",
"signature": "a2810d7958f2b3b42134ad274ed592559f5c6fae01d846db22bc770b5e655fff",
"contentHash": "d41b2dae08970fd3a54b3cd81d3dea2b1d970cf5264bc3785aa67d5414ca7517",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_dfcc7ca15be66e70f3449a55",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05206",
"moleculeId": "sa_3a726cc65375dd6b6d799836",
"smiles": "CC(C)Cn1cncc1CO",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_3a726cc65375dd6b6d799836",
"inchikey": "QHLQRYOQMUYPSS-UHFFFAOYSA-N",
"smiles": "CC(C)Cn1cncc1CO"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7572",
"routeId": "sa_50b2d0b24d7ebd984b60a8d2",
"moleculeId": "sa_3a726cc65375dd6b6d799836",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_3a726cc65375dd6b6d799836",
"inchikey": "QHLQRYOQMUYPSS-UHFFFAOYSA-N",
"smiles": "CC(C)Cn1cncc1CO"
},
"smiles": "CC(C)Cn1cncc1CO",
"reactionStepId": "sa_03311adf13a2a388500d00d3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040235822A1;2337;207963\",\"rsmi\":\"S[c:6]1[n:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[c:9]([CH2:10][OH:11])[cH:8][n:7]1>O.O=C(O)O.O=NO.O=[N+]([O-])O.[K+].[K+].[Na+]>[CH3:1][CH:2]([CH3:3])[CH2:4][n:5]1[cH:6][n:7][cH:8][c:9]1[CH2:10][OH:11]\"},\"mapped_reaction_smiles\":\"S[c:6]1[n:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[c:9]([CH2:10][OH:11])[cH:8][n:7]1>O.O=C(O)O.O=NO.O=[N+]([O-])O.[K+].[K+].[Na+]>[CH3:1][CH:2]([CH3:3])[CH2:4][n:5]1[cH:6][n:7][cH:8][c:9]1[CH2:10][OH:11]\"}",
"reactionStep": {
"id": "sa_03311adf13a2a388500d00d3",
"reactionHash": "9c008b3225bb2a6b40cb68d7406cd60216be2de7d79933f78c0c05b84b327a7d"
},
"children": [
{
"id": "7573",
"routeId": "sa_50b2d0b24d7ebd984b60a8d2",
"moleculeId": "sa_3f4a48f8a94d7f9034c6a8bc",
"parentId": "7572",
"isLeaf": false,
"molecule": {
"id": "sa_3f4a48f8a94d7f9034c6a8bc",
"inchikey": "HWJHJMPLIWYDLE-UHFFFAOYSA-N",
"smiles": "CC(C)Cn1c(CO)cnc1S"
},
"smiles": "CC(C)Cn1c(CO)cnc1S",
"reactionStepId": "sa_4ed5c51bd02bff5068c5ee63",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040235822A1;2335;207962\",\"rsmi\":\"OCC1(O)CO[C:6](O)([CH2:7][OH:8])[CH2:9]O1.[CH3:1][CH:2]([CH3:3])[CH2:4][NH2:5].[N:10]#[C:11][SH:12]>CC(=O)O.CCCCO.Cl.O.[K+]>[CH3:1][CH:2]([CH3:3])[CH2:4][n:5]1[c:6]([CH2:7][OH:8])[cH:9][n:10][c:11]1[SH:12]\"},\"mapped_reaction_smiles\":\"OCC1(O)CO[C:6](O)([CH2:7][OH:8])[CH2:9]O1.[CH3:1][CH:2]([CH3:3])[CH2:4][NH2:5].[N:10]#[C:11][SH:12]>CC(=O)O.CCCCO.Cl.O.[K+]>[CH3:1][CH:2]([CH3:3])[CH2:4][n:5]1[c:6]([CH2:7][OH:8])[cH:9][n:10][c:11]1[SH:12]\"}",
"reactionStep": {
"id": "sa_4ed5c51bd02bff5068c5ee63",
"reactionHash": "e7c4fbb246e31e3c9317e822b4ef8f8bd52fb57a0e8cee41dc6851b3996b59fc"
},
"children": [
{
"id": "7574",
"routeId": "sa_50b2d0b24d7ebd984b60a8d2",
"moleculeId": "sa_7c48bb9f07df84f8b9fd5ad9",
"parentId": "7573",
"isLeaf": true,
"molecule": {
"id": "sa_7c48bb9f07df84f8b9fd5ad9",
"inchikey": "KDSNLYIMUZNERS-UHFFFAOYSA-N",
"smiles": "CC(C)CN"
},
"smiles": "CC(C)CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7575",
"routeId": "sa_50b2d0b24d7ebd984b60a8d2",
"moleculeId": "sa_e1477cd614b735609fcb30b3",
"parentId": "7573",
"isLeaf": true,
"molecule": {
"id": "sa_e1477cd614b735609fcb30b3",
"inchikey": "KEQUNHIAUQQPAC-UHFFFAOYSA-N",
"smiles": "OCC1(O)COC(O)(CO)CO1"
},
"smiles": "OCC1(O)COC(O)(CO)CO1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7576",
"routeId": "sa_50b2d0b24d7ebd984b60a8d2",
"moleculeId": "sa_ae9d49f397e840b58f4b3741",
"parentId": "7573",
"isLeaf": true,
"molecule": {
"id": "sa_ae9d49f397e840b58f4b3741",
"inchikey": "ZMZDMBWJUHKJPS-UHFFFAOYSA-N",
"smiles": "N#CS"
},
"smiles": "N#CS",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}