Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(=O)c1cc2c(cc1O)C(C)(C)CCC2(C)C
InChiKey
UZMCEFAHBWOFIQ-UHFFFAOYSA-N
Route Signature
1656892760231bd47250d5328fafd53f4a621f0b10dded4a05ca1d47268e6b61
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_eb18edabe286ca126e954b22",
"signature": "1656892760231bd47250d5328fafd53f4a621f0b10dded4a05ca1d47268e6b61",
"contentHash": "3995141366e8b8b92225e3723daed45a8233d25169585d07bc7422f48c1c9fb3",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_9f5af0c5bc0ee80c0ba605a0",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09661",
"moleculeId": "sa_c9c9bfa1c307b45c4bc46a47",
"smiles": "CCC(=O)c1cc2c(cc1O)C(C)(C)CCC2(C)C",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_c9c9bfa1c307b45c4bc46a47",
"inchikey": "UZMCEFAHBWOFIQ-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1cc2c(cc1O)C(C)(C)CCC2(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "9051",
"routeId": "sa_eb18edabe286ca126e954b22",
"moleculeId": "sa_c9c9bfa1c307b45c4bc46a47",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_c9c9bfa1c307b45c4bc46a47",
"inchikey": "UZMCEFAHBWOFIQ-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1cc2c(cc1O)C(C)(C)CCC2(C)C"
},
"smiles": "CCC(=O)c1cc2c(cc1O)C(C)(C)CCC2(C)C",
"reactionStepId": "sa_b959f622ee09697b10c46db3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110172185A1;0058;1079193\",\"rsmi\":\"Cl[C:3]([CH2:2][CH3:1])=[O:4].[cH:5]1[cH:6][c:7]2[c:8]([cH:9][c:10]1[OH:11])[C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]2([CH3:18])[CH3:19]>ClCCl.O.[Al+3].Cl.Cl.Cl>[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][c:10]1[OH:11])[C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]2([CH3:18])[CH3:19]\"},\"mapped_reaction_smiles\":\"Cl[C:3]([CH2:2][CH3:1])=[O:4].[cH:5]1[cH:6][c:7]2[c:8]([cH:9][c:10]1[OH:11])[C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]2([CH3:18])[CH3:19]>ClCCl.O.[Al+3].Cl.Cl.Cl>[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][c:10]1[OH:11])[C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]2([CH3:18])[CH3:19]\"}",
"reactionStep": {
"id": "sa_b959f622ee09697b10c46db3",
"reactionHash": "def929bc2a95a56c7be1fa92ca5208ae8bc7daa0040590371f409366dc02f7db"
},
"children": [
{
"id": "9052",
"routeId": "sa_eb18edabe286ca126e954b22",
"moleculeId": "sa_cba303886553496112f4e943",
"parentId": "9051",
"isLeaf": true,
"molecule": {
"id": "sa_cba303886553496112f4e943",
"inchikey": "RZWZRACFZGVKFM-UHFFFAOYSA-N",
"smiles": "CCC(=O)Cl"
},
"smiles": "CCC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9053",
"routeId": "sa_eb18edabe286ca126e954b22",
"moleculeId": "sa_2b099e21a34f76d025958024",
"parentId": "9051",
"isLeaf": false,
"molecule": {
"id": "sa_2b099e21a34f76d025958024",
"inchikey": "UZHCJGSIRIFQTO-UHFFFAOYSA-N",
"smiles": "CC1(C)CCC(C)(C)c2cc(O)ccc21"
},
"smiles": "CC1(C)CCC(C)(C)c2cc(O)ccc21",
"reactionStepId": "sa_c5d92c6029a70212e24a13a1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110172185A1;0056;1079192\",\"rsmi\":\"Cl[C:2]([CH3:1])([CH3:3])[CH2:4][CH2:5][C:6](Cl)([CH3:7])[CH3:8].[cH:9]1[cH:10][cH:11][cH:12][c:13]([OH:14])[cH:15]1>ClCCl.O.[Al+3].Cl.Cl.Cl>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][C:6]([CH3:7])([CH3:8])[c:9]2[c:10]1[cH:11][cH:12][c:13]([OH:14])[cH:15]2\"},\"mapped_reaction_smiles\":\"Cl[C:2]([CH3:1])([CH3:3])[CH2:4][CH2:5][C:6](Cl)([CH3:7])[CH3:8].[cH:9]1[cH:10][cH:11][cH:12][c:13]([OH:14])[cH:15]1>ClCCl.O.[Al+3].Cl.Cl.Cl>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][C:6]([CH3:7])([CH3:8])[c:9]2[c:10]1[cH:11][cH:12][c:13]([OH:14])[cH:15]2\"}",
"reactionStep": {
"id": "sa_c5d92c6029a70212e24a13a1",
"reactionHash": "ce20ec7ce3370ebd75b8533856deb4329ac181084ce1348ee839ca6c6c0a3fa0"
},
"children": [
{
"id": "9054",
"routeId": "sa_eb18edabe286ca126e954b22",
"moleculeId": "sa_a995d67a14cc6560f89625be",
"parentId": "9053",
"isLeaf": true,
"molecule": {
"id": "sa_a995d67a14cc6560f89625be",
"inchikey": "HSTAGCWQAIXJQM-UHFFFAOYSA-N",
"smiles": "CC(C)(Cl)CCC(C)(C)Cl"
},
"smiles": "CC(C)(Cl)CCC(C)(C)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9055",
"routeId": "sa_eb18edabe286ca126e954b22",
"moleculeId": "sa_2a52b4c246b479e8e6f1627e",
"parentId": "9053",
"isLeaf": true,
"molecule": {
"id": "sa_2a52b4c246b479e8e6f1627e",
"inchikey": "ISWSIDIOOBJBQZ-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1"
},
"smiles": "Oc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}