Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)Nc1cccc(CCOS(C)(=O)=O)c1
InChiKey
MUNXDDGUWGPPNC-UHFFFAOYSA-N
Route Signature
b41296690f4b0f6a6b6b1954ab3c19bbc6d96760ea55c3d8756635573bbd428d
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_02b45edcefe3c5284d90ab89",
"signature": "b41296690f4b0f6a6b6b1954ab3c19bbc6d96760ea55c3d8756635573bbd428d",
"contentHash": "7965c8b182bd95209e5c723c9768423525dd465207d925fc590f426bc8dcb6b6",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_3bc21e702e926f08f12b008f",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08595",
"moleculeId": "sa_12ce9672ecbbbfc22f7f0983",
"smiles": "CCOC(=O)Nc1cccc(CCOS(C)(=O)=O)c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_12ce9672ecbbbfc22f7f0983",
"inchikey": "MUNXDDGUWGPPNC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Nc1cccc(CCOS(C)(=O)=O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16444",
"routeId": "sa_02b45edcefe3c5284d90ab89",
"moleculeId": "sa_12ce9672ecbbbfc22f7f0983",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_12ce9672ecbbbfc22f7f0983",
"inchikey": "MUNXDDGUWGPPNC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Nc1cccc(CCOS(C)(=O)=O)c1"
},
"smiles": "CCOC(=O)Nc1cccc(CCOS(C)(=O)=O)c1",
"reactionStepId": "sa_a6c5e1be8d668a28a156ee65",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050277630A1;0626;309823\",\"rsmi\":\"Cl[S:15]([CH3:16])(=[O:17])=[O:18].[CH3:1][CH2:2][O:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][cH:9][cH:10][c:11]([CH2:12][CH2:13][OH:14])[cH:19]1>CCN(CC)CC.CCOC(C)=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][cH:9][cH:10][c:11]([CH2:12][CH2:13][O:14][S:15]([CH3:16])(=[O:17])=[O:18])[cH:19]1\"},\"mapped_reaction_smiles\":\"Cl[S:15]([CH3:16])(=[O:17])=[O:18].[CH3:1][CH2:2][O:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][cH:9][cH:10][c:11]([CH2:12][CH2:13][OH:14])[cH:19]1>CCN(CC)CC.CCOC(C)=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][cH:9][cH:10][c:11]([CH2:12][CH2:13][O:14][S:15]([CH3:16])(=[O:17])=[O:18])[cH:19]1\"}",
"reactionStep": {
"id": "sa_a6c5e1be8d668a28a156ee65",
"reactionHash": "c93acdf659d7eb393cacbb000e1fa9381eaf4e7acb476632e492608bca97c77c"
},
"children": [
{
"id": "16445",
"routeId": "sa_02b45edcefe3c5284d90ab89",
"moleculeId": "sa_9bd8fdbfe92e5afad8ad28ba",
"parentId": "16444",
"isLeaf": false,
"molecule": {
"id": "sa_9bd8fdbfe92e5afad8ad28ba",
"inchikey": "FKDXUABLBWUTJI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Nc1cccc(CCO)c1"
},
"smiles": "CCOC(=O)Nc1cccc(CCO)c1",
"reactionStepId": "sa_ef4b5d2f963f704c649506b7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050277630A1;0624;309822\",\"rsmi\":\"O=[C:11]([CH2:10][c:9]1[cH:8][c:7]([NH:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:15][cH:14][cH:13]1)[OH:12]>C1CCOC1.II.B.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][c:9]([CH2:10][CH2:11][OH:12])[cH:13][cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"O=[C:11]([CH2:10][c:9]1[cH:8][c:7]([NH:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:15][cH:14][cH:13]1)[OH:12]>C1CCOC1.II.B.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][c:9]([CH2:10][CH2:11][OH:12])[cH:13][cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_ef4b5d2f963f704c649506b7",
"reactionHash": "34ae37b4c0666a427addbd3d1fb79588908ee0fcd7fa31337080f1c1cd89e255"
},
"children": [
{
"id": "16446",
"routeId": "sa_02b45edcefe3c5284d90ab89",
"moleculeId": "sa_ae099a6c83b90e6cff12c9de",
"parentId": "16445",
"isLeaf": false,
"molecule": {
"id": "sa_ae099a6c83b90e6cff12c9de",
"inchikey": "OCSQVCLXVJHQIS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Nc1cccc(CC(=O)O)c1"
},
"smiles": "CCOC(=O)Nc1cccc(CC(=O)O)c1",
"reactionStepId": "sa_2a03c495ec2d3fbfc826e5ab",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050277630A1;0623;309821\",\"rsmi\":\"Cl[C:4]([O:3][CH2:2][CH3:1])=[O:5].[NH2:6][c:7]1[cH:8][cH:9][cH:10][c:11]([CH2:12][C:13](=[O:14])[OH:15])[cH:16]1>[Na+].O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][cH:9][cH:10][c:11]([CH2:12][C:13](=[O:14])[OH:15])[cH:16]1\"},\"mapped_reaction_smiles\":\"Cl[C:4]([O:3][CH2:2][CH3:1])=[O:5].[NH2:6][c:7]1[cH:8][cH:9][cH:10][c:11]([CH2:12][C:13](=[O:14])[OH:15])[cH:16]1>[Na+].O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][cH:9][cH:10][c:11]([CH2:12][C:13](=[O:14])[OH:15])[cH:16]1\"}",
"reactionStep": {
"id": "sa_2a03c495ec2d3fbfc826e5ab",
"reactionHash": "6dcff3f474ea4556db5068dc184cd3dd75d911fcd4d35266fc5bc49c0ad8654b"
},
"children": [
{
"id": "16447",
"routeId": "sa_02b45edcefe3c5284d90ab89",
"moleculeId": "sa_05207b07b0a235a53d2fe1a1",
"parentId": "16446",
"isLeaf": true,
"molecule": {
"id": "sa_05207b07b0a235a53d2fe1a1",
"inchikey": "RIFGWPKJUGCATF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cl"
},
"smiles": "CCOC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16448",
"routeId": "sa_02b45edcefe3c5284d90ab89",
"moleculeId": "sa_e539fb65b23a5d008ad975b4",
"parentId": "16446",
"isLeaf": true,
"molecule": {
"id": "sa_e539fb65b23a5d008ad975b4",
"inchikey": "XUSKZLBLGHBCLD-UHFFFAOYSA-N",
"smiles": "Nc1cccc(CC(=O)O)c1"
},
"smiles": "Nc1cccc(CC(=O)O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "16449",
"routeId": "sa_02b45edcefe3c5284d90ab89",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "16444",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}