Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc(OCC(C)N)c1
InChiKey
UKWBVFOYWVWPNE-UHFFFAOYSA-N
Route Signature
21b2a9ed301f7a4bf9517577fedba7af3c3a87b647941cd0dab726f1d47a9b86
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_45245d16604caba4b165cef6",
"signature": "21b2a9ed301f7a4bf9517577fedba7af3c3a87b647941cd0dab726f1d47a9b86",
"contentHash": "489f283ae0a953cfa83392386101e0be0af368bea1bd5f91c6e6a17882c1ef1a",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_d0116199b8a99c18e4aa8e26",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-05297",
"moleculeId": "sa_4b4cfe22a61c67a90c54ebbe",
"smiles": "Cc1cccc(OCC(C)N)c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_4b4cfe22a61c67a90c54ebbe",
"inchikey": "UKWBVFOYWVWPNE-UHFFFAOYSA-N",
"smiles": "Cc1cccc(OCC(C)N)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15677",
"routeId": "sa_45245d16604caba4b165cef6",
"moleculeId": "sa_4b4cfe22a61c67a90c54ebbe",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_4b4cfe22a61c67a90c54ebbe",
"inchikey": "UKWBVFOYWVWPNE-UHFFFAOYSA-N",
"smiles": "Cc1cccc(OCC(C)N)c1"
},
"smiles": "Cc1cccc(OCC(C)N)c1",
"reactionStepId": "sa_1e256e49d177cefe772a3d38",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US03987158;;14613\",\"rsmi\":\"O[N:11]=[C:9]([CH2:8][O:7][c:6]1[cH:5][cH:4][cH:3][c:2]([CH3:1])[cH:12]1)[CH3:10]>CCOCC.O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([O:7][CH2:8][CH:9]([CH3:10])[NH2:11])[cH:12]1\"},\"mapped_reaction_smiles\":\"O[N:11]=[C:9]([CH2:8][O:7][c:6]1[cH:5][cH:4][cH:3][c:2]([CH3:1])[cH:12]1)[CH3:10]>CCOCC.O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([O:7][CH2:8][CH:9]([CH3:10])[NH2:11])[cH:12]1\"}",
"reactionStep": {
"id": "sa_1e256e49d177cefe772a3d38",
"reactionHash": "37c5b97b757d336d3ff32f449ca350dd1332fc92ed8e1716dd2793c3c5b0dd9d"
},
"children": [
{
"id": "15678",
"routeId": "sa_45245d16604caba4b165cef6",
"moleculeId": "sa_22e11f1e2202104905974261",
"parentId": "15677",
"isLeaf": false,
"molecule": {
"id": "sa_22e11f1e2202104905974261",
"inchikey": "AUXMCLUMRZBTNH-UHFFFAOYSA-N",
"smiles": "CC(COc1cccc(C)c1)=NO"
},
"smiles": "CC(COc1cccc(C)c1)=NO",
"reactionStepId": "sa_9b34502dc324f6a877e3cebe",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US03987158;;14612\",\"rsmi\":\"O=[C:9]([CH2:8][O:7][c:6]1[cH:5][cH:4][cH:3][c:2]([CH3:1])[cH:13]1)[CH3:10].[NH2:11][OH:12]>CCO.Cl.O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([O:7][CH2:8][C:9]([CH3:10])=[N:11][OH:12])[cH:13]1\"},\"mapped_reaction_smiles\":\"O=[C:9]([CH2:8][O:7][c:6]1[cH:5][cH:4][cH:3][c:2]([CH3:1])[cH:13]1)[CH3:10].[NH2:11][OH:12]>CCO.Cl.O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([O:7][CH2:8][C:9]([CH3:10])=[N:11][OH:12])[cH:13]1\"}",
"reactionStep": {
"id": "sa_9b34502dc324f6a877e3cebe",
"reactionHash": "0d5f1bd0eef2bb31d2e55a7e79f1e025842a3188653fade835b278f1591e4488"
},
"children": [
{
"id": "15679",
"routeId": "sa_45245d16604caba4b165cef6",
"moleculeId": "sa_04a18e3f07bde82ca29399ee",
"parentId": "15678",
"isLeaf": true,
"molecule": {
"id": "sa_04a18e3f07bde82ca29399ee",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"smiles": "NO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15680",
"routeId": "sa_45245d16604caba4b165cef6",
"moleculeId": "sa_9fccff5354ce10a8dab5b825",
"parentId": "15678",
"isLeaf": false,
"molecule": {
"id": "sa_9fccff5354ce10a8dab5b825",
"inchikey": "CMZUPPWOTAZLEZ-UHFFFAOYSA-N",
"smiles": "CC(=O)COc1cccc(C)c1"
},
"smiles": "CC(=O)COc1cccc(C)c1",
"reactionStepId": "sa_6dc92d4648fba5ed939dc6c0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US03987158;;14611\",\"rsmi\":\"Cl[CH2:4][C:2]([CH3:1])=[O:3].[OH:5][c:6]1[cH:7][c:8]([CH3:9])[cH:10][cH:11][cH:12]1>CCC(C)=O.O.O=C(O)O.I.[K+].[K+].[K+]>[CH3:1][C:2](=[O:3])[CH2:4][O:5][c:6]1[cH:7][c:8]([CH3:9])[cH:10][cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:4][C:2]([CH3:1])=[O:3].[OH:5][c:6]1[cH:7][c:8]([CH3:9])[cH:10][cH:11][cH:12]1>CCC(C)=O.O.O=C(O)O.I.[K+].[K+].[K+]>[CH3:1][C:2](=[O:3])[CH2:4][O:5][c:6]1[cH:7][c:8]([CH3:9])[cH:10][cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_6dc92d4648fba5ed939dc6c0",
"reactionHash": "df125891578ca96580de6958eb2c56a17993f6aaf9a5fd16b12be9ec47d4aa21"
},
"children": [
{
"id": "15681",
"routeId": "sa_45245d16604caba4b165cef6",
"moleculeId": "sa_f730f2f782fc58fd14057a5e",
"parentId": "15680",
"isLeaf": true,
"molecule": {
"id": "sa_f730f2f782fc58fd14057a5e",
"inchikey": "BULLHNJGPPOUOX-UHFFFAOYSA-N",
"smiles": "CC(=O)CCl"
},
"smiles": "CC(=O)CCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15682",
"routeId": "sa_45245d16604caba4b165cef6",
"moleculeId": "sa_971582e051a3a1e177c4aadc",
"parentId": "15680",
"isLeaf": true,
"molecule": {
"id": "sa_971582e051a3a1e177c4aadc",
"inchikey": "RLSSMJSEOOYNOY-UHFFFAOYSA-N",
"smiles": "Cc1cccc(O)c1"
},
"smiles": "Cc1cccc(O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}