Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCOC(=O)CC(N)c1ccccc1
InChiKey
LNSVFWNJSKUQAL-UHFFFAOYSA-N
Route Signature
e6ff7299f28128af749b7413b51154d0072fcd40a022e45712daca1a4b847fe8
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6b0f9b51a93aeaf615939308",
"signature": "e6ff7299f28128af749b7413b51154d0072fcd40a022e45712daca1a4b847fe8",
"contentHash": "8446ea5003ec8887821a3ef7a3a8ba838c3f0bfc69041e6095e265277048f565",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_59a7f0c2f6bf24d1f0f17283",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06663",
"moleculeId": "sa_4056371c4f2eb13272e114ef",
"smiles": "CCCOC(=O)CC(N)c1ccccc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_4056371c4f2eb13272e114ef",
"inchikey": "LNSVFWNJSKUQAL-UHFFFAOYSA-N",
"smiles": "CCCOC(=O)CC(N)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15991",
"routeId": "sa_6b0f9b51a93aeaf615939308",
"moleculeId": "sa_4056371c4f2eb13272e114ef",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_4056371c4f2eb13272e114ef",
"inchikey": "LNSVFWNJSKUQAL-UHFFFAOYSA-N",
"smiles": "CCCOC(=O)CC(N)c1ccccc1"
},
"smiles": "CCCOC(=O)CC(N)c1ccccc1",
"reactionStepId": "sa_d7eeb5b07bc10837c91f7b9d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060178433A1;0798;376521\",\"rsmi\":\"O[C:5](=[O:6])[CH2:7][CH:8]([NH2:9])[c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1.[CH3:1][CH2:2][CH2:3][OH:4]>O=S(=O)(O)O>[CH3:1][CH2:2][CH2:3][O:4][C:5](=[O:6])[CH2:7][CH:8]([NH2:9])[c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"O[C:5](=[O:6])[CH2:7][CH:8]([NH2:9])[c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1.[CH3:1][CH2:2][CH2:3][OH:4]>O=S(=O)(O)O>[CH3:1][CH2:2][CH2:3][O:4][C:5](=[O:6])[CH2:7][CH:8]([NH2:9])[c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_d7eeb5b07bc10837c91f7b9d",
"reactionHash": "c8f7677a5b725d369571d30b7898fc7b4fb78840a882bcbfdf0989fa0f5010f0"
},
"children": [
{
"id": "15992",
"routeId": "sa_6b0f9b51a93aeaf615939308",
"moleculeId": "sa_ec7648ba2aae10f5c4f02979",
"parentId": "15991",
"isLeaf": true,
"molecule": {
"id": "sa_ec7648ba2aae10f5c4f02979",
"inchikey": "BDERNNFJNOPAEC-UHFFFAOYSA-N",
"smiles": "CCCO"
},
"smiles": "CCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15993",
"routeId": "sa_6b0f9b51a93aeaf615939308",
"moleculeId": "sa_4a7dcc622cd528677d7740c2",
"parentId": "15991",
"isLeaf": false,
"molecule": {
"id": "sa_4a7dcc622cd528677d7740c2",
"inchikey": "UJOYFRCOTPUKAK-UHFFFAOYSA-N",
"smiles": "NC(CC(=O)O)c1ccccc1"
},
"smiles": "NC(CC(=O)O)c1ccccc1",
"reactionStepId": "sa_fc2dddf3dea9c4520d474e86",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060178433A1;0791;376520\",\"rsmi\":\"O=C(O)[CH2:3][C:4](=[O:5])[OH:6].O=[CH:2][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[NH3:1]>CC(=O)O.CC(C)O>[NH2:1][CH:2]([CH2:3][C:4](=[O:5])[OH:6])[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"O=C(O)[CH2:3][C:4](=[O:5])[OH:6].O=[CH:2][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[NH3:1]>CC(=O)O.CC(C)O>[NH2:1][CH:2]([CH2:3][C:4](=[O:5])[OH:6])[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_fc2dddf3dea9c4520d474e86",
"reactionHash": "47e57439a692b29ff6ae5fd40144f214dfc99a91b1cf13134d011bd56ba6ce4f"
},
"children": [
{
"id": "15994",
"routeId": "sa_6b0f9b51a93aeaf615939308",
"moleculeId": "sa_f9afb938d365c9be0263c245",
"parentId": "15993",
"isLeaf": true,
"molecule": {
"id": "sa_f9afb938d365c9be0263c245",
"inchikey": "HUMNYLRZRPPJDN-UHFFFAOYSA-N",
"smiles": "O=Cc1ccccc1"
},
"smiles": "O=Cc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15995",
"routeId": "sa_6b0f9b51a93aeaf615939308",
"moleculeId": "sa_4a1b0ed29ccb7ff1c5d04fc6",
"parentId": "15993",
"isLeaf": true,
"molecule": {
"id": "sa_4a1b0ed29ccb7ff1c5d04fc6",
"inchikey": "OFOBLEOULBTSOW-UHFFFAOYSA-N",
"smiles": "O=C(O)CC(=O)O"
},
"smiles": "O=C(O)CC(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15996",
"routeId": "sa_6b0f9b51a93aeaf615939308",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "15993",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}