Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1
InChiKey
VKUXQRLVHLBYGW-UHFFFAOYSA-N
Route Signature
5c187f1395abc58cc6a73790c24da7ca98a63cb7e325a41b5863dc520237c3d6
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_8a90687dbc69b7a2dea884f6",
"signature": "5c187f1395abc58cc6a73790c24da7ca98a63cb7e325a41b5863dc520237c3d6",
"contentHash": "925635b46121631cec04d0bb361a70e3081ace6161a41f526eee0f34150e2a71",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_c394ee43e013af46255a3d64",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09464",
"moleculeId": "sa_b864ade09321192f1b809f48",
"smiles": "CC(C)c1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b864ade09321192f1b809f48",
"inchikey": "VKUXQRLVHLBYGW-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8963",
"routeId": "sa_8a90687dbc69b7a2dea884f6",
"moleculeId": "sa_b864ade09321192f1b809f48",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b864ade09321192f1b809f48",
"inchikey": "VKUXQRLVHLBYGW-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1"
},
"smiles": "CC(C)c1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1",
"reactionStepId": "sa_92ee328c6a0753c27f50cc8e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120083495A1;0157;1197852\",\"rsmi\":\"CCO[C:17]([c:16]1[c:10]([CH2:9]Br)[cH:11][cH:12][c:13]([Cl:14])[cH:15]1)=[O:18].[CH3:1][CH:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]([NH2:8])[cH:19][cH:20]1>CCO.CCO.[Na+]>[CH3:1][CH:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][c:10]3[cH:11][cH:12][c:13]([Cl:14])[cH:15][c:16]3[C:17]2=[O:18])[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"CCO[C:17]([c:16]1[c:10]([CH2:9]Br)[cH:11][cH:12][c:13]([Cl:14])[cH:15]1)=[O:18].[CH3:1][CH:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]([NH2:8])[cH:19][cH:20]1>CCO.CCO.[Na+]>[CH3:1][CH:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][c:10]3[cH:11][cH:12][c:13]([Cl:14])[cH:15][c:16]3[C:17]2=[O:18])[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_92ee328c6a0753c27f50cc8e",
"reactionHash": "5d2600434b72d90d9a24918e548f918235f62930c70a8f864fd3409c1e9c1539"
},
"children": [
{
"id": "8964",
"routeId": "sa_8a90687dbc69b7a2dea884f6",
"moleculeId": "sa_646aeda2c5740ec69172ddba",
"parentId": "8963",
"isLeaf": true,
"molecule": {
"id": "sa_646aeda2c5740ec69172ddba",
"inchikey": "LRTFPLFDLJYEKT-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(N)cc1"
},
"smiles": "CC(C)c1ccc(N)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8965",
"routeId": "sa_8a90687dbc69b7a2dea884f6",
"moleculeId": "sa_2bc2514cf5ea313bedd34dae",
"parentId": "8963",
"isLeaf": false,
"molecule": {
"id": "sa_2bc2514cf5ea313bedd34dae",
"inchikey": "WUHXRPSJBZFXMU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(Cl)ccc1CBr"
},
"smiles": "CCOC(=O)c1cc(Cl)ccc1CBr",
"reactionStepId": "sa_458654760354c23cb5462644",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120083495A1;0119;1197835\",\"rsmi\":\"O=C1CCC(=O)N1[Br:9].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[cH:10][cH:11][c:12]([Cl:13])[cH:14]1>ClCCCl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH2:8][Br:9])[cH:10][cH:11][c:12]([Cl:13])[cH:14]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:9].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[cH:10][cH:11][c:12]([Cl:13])[cH:14]1>ClCCCl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH2:8][Br:9])[cH:10][cH:11][c:12]([Cl:13])[cH:14]1\"}",
"reactionStep": {
"id": "sa_458654760354c23cb5462644",
"reactionHash": "8e2889203523661c23ecb6a29e1125173a925d312ec97d9512fdad208f024cf2"
},
"children": [
{
"id": "8966",
"routeId": "sa_8a90687dbc69b7a2dea884f6",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "8965",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8967",
"routeId": "sa_8a90687dbc69b7a2dea884f6",
"moleculeId": "sa_e1602eaec038d9af5b3531fd",
"parentId": "8965",
"isLeaf": false,
"molecule": {
"id": "sa_e1602eaec038d9af5b3531fd",
"inchikey": "UQFYMEQTOWLWHW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(Cl)ccc1C"
},
"smiles": "CCOC(=O)c1cc(Cl)ccc1C",
"reactionStepId": "sa_bcc93170addc6c84f07f6179",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120083495A1;0117;1197834\",\"rsmi\":\"O[CH2:2][CH3:1].[OH:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[cH:9][cH:10][c:11]([Cl:12])[cH:13]1>CCOCC.O=S(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[cH:9][cH:10][c:11]([Cl:12])[cH:13]1\"},\"mapped_reaction_smiles\":\"O[CH2:2][CH3:1].[OH:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[cH:9][cH:10][c:11]([Cl:12])[cH:13]1>CCOCC.O=S(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[cH:9][cH:10][c:11]([Cl:12])[cH:13]1\"}",
"reactionStep": {
"id": "sa_bcc93170addc6c84f07f6179",
"reactionHash": "fed3db27f388439dff0764c4009681e9eebd92f9e7a2a9f6dad1b70fd5dc793b"
},
"children": [
{
"id": "8968",
"routeId": "sa_8a90687dbc69b7a2dea884f6",
"moleculeId": "sa_9f011dd2655c7a0001a3064c",
"parentId": "8967",
"isLeaf": true,
"molecule": {
"id": "sa_9f011dd2655c7a0001a3064c",
"inchikey": "CSAPESWNZDOAFU-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Cl)cc1C(=O)O"
},
"smiles": "Cc1ccc(Cl)cc1C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8969",
"routeId": "sa_8a90687dbc69b7a2dea884f6",
"moleculeId": "sa_afaca116b303dc7d01346819",
"parentId": "8967",
"isLeaf": true,
"molecule": {
"id": "sa_afaca116b303dc7d01346819",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"smiles": "CCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}