Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)=CCCC1=CCC(CCc2ccc(O)cc2)CC1
InChiKey
DJXBGRLICAWADC-UHFFFAOYSA-N
Route Signature
f49b1132fe271d424232145e3c9650b5203847e5aea1dd725d978ec84717262b
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_35ef8d9c30e81b88555b3e8e",
"signature": "f49b1132fe271d424232145e3c9650b5203847e5aea1dd725d978ec84717262b",
"contentHash": "fe176cc7c4427bbf00929193921f5d4609238c4c292d23c71176a260093c1375",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_b8429120b7950a87278c9290",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-02341",
"moleculeId": "sa_309cc919af4d2a083c62d00d",
"smiles": "CC(C)=CCCC1=CCC(CCc2ccc(O)cc2)CC1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_309cc919af4d2a083c62d00d",
"inchikey": "DJXBGRLICAWADC-UHFFFAOYSA-N",
"smiles": "CC(C)=CCCC1=CCC(CCc2ccc(O)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14755",
"routeId": "sa_35ef8d9c30e81b88555b3e8e",
"moleculeId": "sa_309cc919af4d2a083c62d00d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_309cc919af4d2a083c62d00d",
"inchikey": "DJXBGRLICAWADC-UHFFFAOYSA-N",
"smiles": "CC(C)=CCCC1=CCC(CCc2ccc(O)cc2)CC1"
},
"smiles": "CC(C)=CCCC1=CCC(CCc2ccc(O)cc2)CC1",
"reactionStepId": "sa_59558c8d7835a97119a77c2c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06413448B1;;561780\",\"rsmi\":\"C[O:17][c:16]1[cH:15][cH:14][c:13]([CH2:12][CH2:11][CH:10]2[CH2:9][CH:8]=[C:7]([CH2:6][CH2:5][CH:4]=[C:2]([CH3:1])[CH3:3])[CH2:21][CH2:20]2)[cH:19][cH:18]1>BrB(Br)Br.ClCCl.O>[CH3:1][C:2]([CH3:3])=[CH:4][CH2:5][CH2:6][C:7]1=[CH:8][CH2:9][CH:10]([CH2:11][CH2:12][c:13]2[cH:14][cH:15][c:16]([OH:17])[cH:18][cH:19]2)[CH2:20][CH2:21]1\"},\"mapped_reaction_smiles\":\"C[O:17][c:16]1[cH:15][cH:14][c:13]([CH2:12][CH2:11][CH:10]2[CH2:9][CH:8]=[C:7]([CH2:6][CH2:5][CH:4]=[C:2]([CH3:1])[CH3:3])[CH2:21][CH2:20]2)[cH:19][cH:18]1>BrB(Br)Br.ClCCl.O>[CH3:1][C:2]([CH3:3])=[CH:4][CH2:5][CH2:6][C:7]1=[CH:8][CH2:9][CH:10]([CH2:11][CH2:12][c:13]2[cH:14][cH:15][c:16]([OH:17])[cH:18][cH:19]2)[CH2:20][CH2:21]1\"}",
"reactionStep": {
"id": "sa_59558c8d7835a97119a77c2c",
"reactionHash": "03345edea7145b99c76ca1cf515d2ddca9e05e8c3f862925fd6f5b3ec882448f"
},
"children": [
{
"id": "14756",
"routeId": "sa_35ef8d9c30e81b88555b3e8e",
"moleculeId": "sa_d1c54f81c03908c3d089b767",
"parentId": "14755",
"isLeaf": false,
"molecule": {
"id": "sa_d1c54f81c03908c3d089b767",
"inchikey": "XUQLFZQQOJECNL-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCC2CC=C(CCC=C(C)C)CC2)cc1"
},
"smiles": "COc1ccc(CCC2CC=C(CCC=C(C)C)CC2)cc1",
"reactionStepId": "sa_60a0573689d5cd2ec1787e75",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06413448B1;;561779\",\"rsmi\":\"O=[C:7]([c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:22][cH:21]1)[CH2:8][CH:9]1[CH2:10][CH:11]=[C:12]([CH2:13][CH2:14][CH:15]=[C:16]([CH3:17])[CH3:18])[CH2:19][CH2:20]1>NN.O.OCCOCCO.[K+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][CH:9]2[CH2:10][CH:11]=[C:12]([CH2:13][CH2:14][CH:15]=[C:16]([CH3:17])[CH3:18])[CH2:19][CH2:20]2)[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"O=[C:7]([c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:22][cH:21]1)[CH2:8][CH:9]1[CH2:10][CH:11]=[C:12]([CH2:13][CH2:14][CH:15]=[C:16]([CH3:17])[CH3:18])[CH2:19][CH2:20]1>NN.O.OCCOCCO.[K+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][CH:9]2[CH2:10][CH:11]=[C:12]([CH2:13][CH2:14][CH:15]=[C:16]([CH3:17])[CH3:18])[CH2:19][CH2:20]2)[cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_60a0573689d5cd2ec1787e75",
"reactionHash": "3b853dffb6009f38ccc842dfae1460f8ab1eb7aef0a047570f6bec87a4775464"
},
"children": [
{
"id": "14757",
"routeId": "sa_35ef8d9c30e81b88555b3e8e",
"moleculeId": "sa_5d15d2912b84dfaf5bbf849d",
"parentId": "14756",
"isLeaf": false,
"molecule": {
"id": "sa_5d15d2912b84dfaf5bbf849d",
"inchikey": "APYXKWOZBGSYDM-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)CC2CC=C(CCC=C(C)C)CC2)cc1"
},
"smiles": "COc1ccc(C(=O)CC2CC=C(CCC=C(C)C)CC2)cc1",
"reactionStepId": "sa_0fd28f76e6eec9897f9d74f7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06413448B1;;561778\",\"rsmi\":\"Cl[C:7](=[O:8])[CH2:9][CH:10]1[CH2:11][CH:12]=[C:13]([CH2:14][CH2:15][CH:16]=[C:17]([CH3:18])[CH3:19])[CH2:20][CH2:21]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][cH:22][cH:23]1>Cl.ClCCl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[CH2:9][CH:10]2[CH2:11][CH:12]=[C:13]([CH2:14][CH2:15][CH:16]=[C:17]([CH3:18])[CH3:19])[CH2:20][CH2:21]2)[cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"Cl[C:7](=[O:8])[CH2:9][CH:10]1[CH2:11][CH:12]=[C:13]([CH2:14][CH2:15][CH:16]=[C:17]([CH3:18])[CH3:19])[CH2:20][CH2:21]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][cH:22][cH:23]1>Cl.ClCCl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[CH2:9][CH:10]2[CH2:11][CH:12]=[C:13]([CH2:14][CH2:15][CH:16]=[C:17]([CH3:18])[CH3:19])[CH2:20][CH2:21]2)[cH:22][cH:23]1\"}",
"reactionStep": {
"id": "sa_0fd28f76e6eec9897f9d74f7",
"reactionHash": "f208a6c1b4e5664549777ecc899d095c48929b6945949e97c336446c3b49b151"
},
"children": [
{
"id": "14758",
"routeId": "sa_35ef8d9c30e81b88555b3e8e",
"moleculeId": "sa_20d6e2054b07a0edd099cf4b",
"parentId": "14757",
"isLeaf": true,
"molecule": {
"id": "sa_20d6e2054b07a0edd099cf4b",
"inchikey": "RDOXTESZEPMUJZ-UHFFFAOYSA-N",
"smiles": "COc1ccccc1"
},
"smiles": "COc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14759",
"routeId": "sa_35ef8d9c30e81b88555b3e8e",
"moleculeId": "sa_a9432f2f82aafc3074c8ed44",
"parentId": "14757",
"isLeaf": false,
"molecule": {
"id": "sa_a9432f2f82aafc3074c8ed44",
"inchikey": "ZFTFYXGNKAUWFO-UHFFFAOYSA-N",
"smiles": "CC(C)=CCCC1=CCC(CC(=O)Cl)CC1"
},
"smiles": "CC(C)=CCCC1=CCC(CC(=O)Cl)CC1",
"reactionStepId": "sa_03e7058e3db472097b904776",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06413448B1;;561777\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:14].O[C:12]([CH2:11][CH:10]1[CH2:9][CH:8]=[C:7]([CH2:6][CH2:5][CH:4]=[C:2]([CH3:1])[CH3:3])[CH2:16][CH2:15]1)=[O:13]>>[CH3:1][C:2]([CH3:3])=[CH:4][CH2:5][CH2:6][C:7]1=[CH:8][CH2:9][CH:10]([CH2:11][C:12](=[O:13])[Cl:14])[CH2:15][CH2:16]1\"},\"mapped_reaction_smiles\":\"O=C(Cl)C(=O)[Cl:14].O[C:12]([CH2:11][CH:10]1[CH2:9][CH:8]=[C:7]([CH2:6][CH2:5][CH:4]=[C:2]([CH3:1])[CH3:3])[CH2:16][CH2:15]1)=[O:13]>>[CH3:1][C:2]([CH3:3])=[CH:4][CH2:5][CH2:6][C:7]1=[CH:8][CH2:9][CH:10]([CH2:11][C:12](=[O:13])[Cl:14])[CH2:15][CH2:16]1\"}",
"reactionStep": {
"id": "sa_03e7058e3db472097b904776",
"reactionHash": "601ee68801f94c24627a91d538e6cc346df75a3e255a9a3a1ece58601b79a52c"
},
"children": [
{
"id": "14760",
"routeId": "sa_35ef8d9c30e81b88555b3e8e",
"moleculeId": "sa_83e7d4ec882b44062b48ca58",
"parentId": "14759",
"isLeaf": true,
"molecule": {
"id": "sa_83e7d4ec882b44062b48ca58",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"smiles": "O=C(Cl)C(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14761",
"routeId": "sa_35ef8d9c30e81b88555b3e8e",
"moleculeId": "sa_38374d8834bf4c15c36f32ce",
"parentId": "14759",
"isLeaf": true,
"molecule": {
"id": "sa_38374d8834bf4c15c36f32ce",
"inchikey": "ZEFIPYWHYMAEFI-UHFFFAOYSA-N",
"smiles": "CC(C)=CCCC1=CCC(CC(=O)O)CC1"
},
"smiles": "CC(C)=CCCC1=CCC(CC(=O)O)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}