Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOP(=O)(CCCCCOS(=O)(=O)c1ccc(C)cc1)OCC
InChiKey
SCKQTSVKDHNVAA-UHFFFAOYSA-N
Route Signature
7c6a7214cff44cfbe3563675a7712d25d31e1a55c649e3e1143f112050975a94
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_9685b85611dfd556c55947f7",
"signature": "7c6a7214cff44cfbe3563675a7712d25d31e1a55c649e3e1143f112050975a94",
"contentHash": "3a9837e7754715efe693f88efd3f255de57834f1b1e5ddbec2a710c96f5b7ab0",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_4bca5d719d4fca9de6083033",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05247",
"moleculeId": "sa_e8fe9ea296193731493fdaed",
"smiles": "CCOP(=O)(CCCCCOS(=O)(=O)c1ccc(C)cc1)OCC",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e8fe9ea296193731493fdaed",
"inchikey": "SCKQTSVKDHNVAA-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(CCCCCOS(=O)(=O)c1ccc(C)cc1)OCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7585",
"routeId": "sa_9685b85611dfd556c55947f7",
"moleculeId": "sa_e8fe9ea296193731493fdaed",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e8fe9ea296193731493fdaed",
"inchikey": "SCKQTSVKDHNVAA-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(CCCCCOS(=O)(=O)c1ccc(C)cc1)OCC"
},
"smiles": "CCOP(=O)(CCCCCOS(=O)(=O)c1ccc(C)cc1)OCC",
"reactionStepId": "sa_e283f153ab0e94d1be0b11bd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05728686;;401040\",\"rsmi\":\"Cl[S:12](=[O:13])(=[O:14])[c:15]1[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]1.[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][OH:11])[O:22][CH2:23][CH3:24]>c1ccncc1>[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][S:12](=[O:13])(=[O:14])[c:15]1[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]1)[O:22][CH2:23][CH3:24]\"},\"mapped_reaction_smiles\":\"Cl[S:12](=[O:13])(=[O:14])[c:15]1[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]1.[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][OH:11])[O:22][CH2:23][CH3:24]>c1ccncc1>[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][S:12](=[O:13])(=[O:14])[c:15]1[cH:16][cH:17][c:18]([CH3:19])[cH:20][cH:21]1)[O:22][CH2:23][CH3:24]\"}",
"reactionStep": {
"id": "sa_e283f153ab0e94d1be0b11bd",
"reactionHash": "8810391eea8cd3de1a128b60f02fa73f1d2ccf8cf4acf75d3e74230496ae1502"
},
"children": [
{
"id": "7586",
"routeId": "sa_9685b85611dfd556c55947f7",
"moleculeId": "sa_95376e718dbbc62583c2f5f0",
"parentId": "7585",
"isLeaf": false,
"molecule": {
"id": "sa_95376e718dbbc62583c2f5f0",
"inchikey": "HASTWZYKQYCDQO-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(CCCCCO)OCC"
},
"smiles": "CCOP(=O)(CCCCCO)OCC",
"reactionStepId": "sa_3b73f31540bf565321a281ba",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05728686;;401042\",\"rsmi\":\"CC(=O)[O:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][P:4]([O:3][CH2:2][CH3:1])(=[O:5])[O:12][CH2:13][CH3:14]>CO.O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][OH:11])[O:12][CH2:13][CH3:14]\"},\"mapped_reaction_smiles\":\"CC(=O)[O:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][P:4]([O:3][CH2:2][CH3:1])(=[O:5])[O:12][CH2:13][CH3:14]>CO.O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][OH:11])[O:12][CH2:13][CH3:14]\"}",
"reactionStep": {
"id": "sa_3b73f31540bf565321a281ba",
"reactionHash": "fe98f3412aab1bc679043d2b8238ff7a48018fa20180fb0c71c1f4c0958b3f2d"
},
"children": [
{
"id": "7587",
"routeId": "sa_9685b85611dfd556c55947f7",
"moleculeId": "sa_2ede80d3c861f4a0adc84927",
"parentId": "7586",
"isLeaf": false,
"molecule": {
"id": "sa_2ede80d3c861f4a0adc84927",
"inchikey": "TWAHDPPAQFSWEF-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(CCCCCOC(C)=O)OCC"
},
"smiles": "CCOP(=O)(CCCCCOC(C)=O)OCC",
"reactionStepId": "sa_b1e444e68412ad9be7097a75",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05728686;;401041\",\"rsmi\":\"Br[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][C:12]([CH3:13])=[O:14].CC[O:5][P:4]([O:3][CH2:2][CH3:1])[O:15][CH2:16][CH3:17]>>[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][C:12]([CH3:13])=[O:14])[O:15][CH2:16][CH3:17]\"},\"mapped_reaction_smiles\":\"Br[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][C:12]([CH3:13])=[O:14].CC[O:5][P:4]([O:3][CH2:2][CH3:1])[O:15][CH2:16][CH3:17]>>[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][C:12]([CH3:13])=[O:14])[O:15][CH2:16][CH3:17]\"}",
"reactionStep": {
"id": "sa_b1e444e68412ad9be7097a75",
"reactionHash": "d11dada1c83ffb2f4e8875865b1af91f05d31452b2fafc9c46c57136b2a9c057"
},
"children": [
{
"id": "7588",
"routeId": "sa_9685b85611dfd556c55947f7",
"moleculeId": "sa_89f1484a9c859438eeae3e6a",
"parentId": "7587",
"isLeaf": true,
"molecule": {
"id": "sa_89f1484a9c859438eeae3e6a",
"inchikey": "BDZBKCUKTQZUTL-UHFFFAOYSA-N",
"smiles": "CCOP(OCC)OCC"
},
"smiles": "CCOP(OCC)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7589",
"routeId": "sa_9685b85611dfd556c55947f7",
"moleculeId": "sa_4cdcf9916dcb598695f66dbb",
"parentId": "7587",
"isLeaf": true,
"molecule": {
"id": "sa_4cdcf9916dcb598695f66dbb",
"inchikey": "JIHJLQWUVZUKCH-UHFFFAOYSA-N",
"smiles": "CC(=O)OCCCCCBr"
},
"smiles": "CC(=O)OCCCCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "7590",
"routeId": "sa_9685b85611dfd556c55947f7",
"moleculeId": "sa_28189ad2d33238c7f987ecf5",
"parentId": "7585",
"isLeaf": true,
"molecule": {
"id": "sa_28189ad2d33238c7f987ecf5",
"inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
},
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}