Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)CCC(=O)c1ccc(S(C)(=O)=O)c(F)c1
InChiKey
GRTBMYNZCBHBDG-UHFFFAOYSA-N
Route Signature
c725769d6dfa91bcd66624071beddbb6a10a9c20452ac1ba239eff21e1f7847f
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e5c794bda27c95e0147d54b1",
"signature": "c725769d6dfa91bcd66624071beddbb6a10a9c20452ac1ba239eff21e1f7847f",
"contentHash": "d7de6db088822d067826300d21cd5c2f09eafa93b54d9c8075cde7ee48a2ed27",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_eeb4bbb26812654938ece1b2",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09384",
"moleculeId": "sa_2a91a00aab63d397d9d52afc",
"smiles": "CC(=O)CCC(=O)c1ccc(S(C)(=O)=O)c(F)c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2a91a00aab63d397d9d52afc",
"inchikey": "GRTBMYNZCBHBDG-UHFFFAOYSA-N",
"smiles": "CC(=O)CCC(=O)c1ccc(S(C)(=O)=O)c(F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8914",
"routeId": "sa_e5c794bda27c95e0147d54b1",
"moleculeId": "sa_2a91a00aab63d397d9d52afc",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2a91a00aab63d397d9d52afc",
"inchikey": "GRTBMYNZCBHBDG-UHFFFAOYSA-N",
"smiles": "CC(=O)CCC(=O)c1ccc(S(C)(=O)=O)c(F)c1"
},
"smiles": "CC(=O)CCC(=O)c1ccc(S(C)(=O)=O)c(F)c1",
"reactionStepId": "sa_124a2da5a8f545544814089c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20030225064A1;0673;115896\",\"rsmi\":\"[CH3:1][C:2](=[O:3])[CH2:4][CH2:5][C:6](=[O:7])[c:8]1[cH:9][c:10]([F:11])[c:12]([S:13][CH3:14])[cH:17][cH:18]1.OS(O[OH:16])=[O:15]>CO.O.[K+]>[CH3:1][C:2](=[O:3])[CH2:4][CH2:5][C:6](=[O:7])[c:8]1[cH:9][c:10]([F:11])[c:12]([S:13]([CH3:14])(=[O:15])=[O:16])[cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"[CH3:1][C:2](=[O:3])[CH2:4][CH2:5][C:6](=[O:7])[c:8]1[cH:9][c:10]([F:11])[c:12]([S:13][CH3:14])[cH:17][cH:18]1.OS(O[OH:16])=[O:15]>CO.O.[K+]>[CH3:1][C:2](=[O:3])[CH2:4][CH2:5][C:6](=[O:7])[c:8]1[cH:9][c:10]([F:11])[c:12]([S:13]([CH3:14])(=[O:15])=[O:16])[cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_124a2da5a8f545544814089c",
"reactionHash": "1349582a07588c1c5d841caac1f5813c5e8691a6caa7fd99ebee5c56143ee80a"
},
"children": [
{
"id": "8915",
"routeId": "sa_e5c794bda27c95e0147d54b1",
"moleculeId": "sa_772e3d6f4278e1cff6cf430d",
"parentId": "8914",
"isLeaf": true,
"molecule": {
"id": "sa_772e3d6f4278e1cff6cf430d",
"inchikey": "AYSIGUCDFZQVQT-UHFFFAOYSA-N",
"smiles": "O=S(O)OO"
},
"smiles": "O=S(O)OO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8916",
"routeId": "sa_e5c794bda27c95e0147d54b1",
"moleculeId": "sa_81b4c7309181fd913e4bd129",
"parentId": "8914",
"isLeaf": false,
"molecule": {
"id": "sa_81b4c7309181fd913e4bd129",
"inchikey": "SCZXPHLJKMUPFW-UHFFFAOYSA-N",
"smiles": "CSc1ccc(C(=O)CCC(C)=O)cc1F"
},
"smiles": "CSc1ccc(C(=O)CCC(C)=O)cc1F",
"reactionStepId": "sa_a15efea18126148d8392a83a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20030225064A1;0673;115895\",\"rsmi\":\"[CH2:10]=[CH:11][C:12]([CH3:13])=[O:14].[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH:8]=[O:9])[cH:15][cH:16]1>CCN(CC)CC.CCO.Cc1c(CCO)sc[n+]1Cc1ccccc1.Cl>[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7]([C:8](=[O:9])[CH2:10][CH2:11][C:12]([CH3:13])=[O:14])[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"[CH2:10]=[CH:11][C:12]([CH3:13])=[O:14].[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH:8]=[O:9])[cH:15][cH:16]1>CCN(CC)CC.CCO.Cc1c(CCO)sc[n+]1Cc1ccccc1.Cl>[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7]([C:8](=[O:9])[CH2:10][CH2:11][C:12]([CH3:13])=[O:14])[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_a15efea18126148d8392a83a",
"reactionHash": "c4d7e44a2409e27fdd26872a2e8660841f5d209e7e8d9763b912feb8f9957255"
},
"children": [
{
"id": "8917",
"routeId": "sa_e5c794bda27c95e0147d54b1",
"moleculeId": "sa_7542fa92769c3440566ac66a",
"parentId": "8916",
"isLeaf": true,
"molecule": {
"id": "sa_7542fa92769c3440566ac66a",
"inchikey": "FUSUHKVFWTUUBE-UHFFFAOYSA-N",
"smiles": "C=CC(C)=O"
},
"smiles": "C=CC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8918",
"routeId": "sa_e5c794bda27c95e0147d54b1",
"moleculeId": "sa_100bc59d6a1d3ab6bd870510",
"parentId": "8916",
"isLeaf": false,
"molecule": {
"id": "sa_100bc59d6a1d3ab6bd870510",
"inchikey": "WZMUVXIXRLICBM-UHFFFAOYSA-N",
"smiles": "CSc1ccc(C=O)cc1F"
},
"smiles": "CSc1ccc(C=O)cc1F",
"reactionStepId": "sa_3371de7cb3cffaed6d98f6c7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20030225064A1;0670;115894\",\"rsmi\":\"F[c:3]1[c:4]([F:5])[cH:6][c:7]([CH:8]=[O:9])[cH:10][cH:11]1.[CH3:1][SH:2]>CN(C)C=O.Cl.[Na+]>[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH:8]=[O:9])[cH:10][cH:11]1\"},\"mapped_reaction_smiles\":\"F[c:3]1[c:4]([F:5])[cH:6][c:7]([CH:8]=[O:9])[cH:10][cH:11]1.[CH3:1][SH:2]>CN(C)C=O.Cl.[Na+]>[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH:8]=[O:9])[cH:10][cH:11]1\"}",
"reactionStep": {
"id": "sa_3371de7cb3cffaed6d98f6c7",
"reactionHash": "92cff8936eb9a07a06268c287e701c76f2fe9bb69cb2d63a0c2e6272aa58f1a9"
},
"children": [
{
"id": "8919",
"routeId": "sa_e5c794bda27c95e0147d54b1",
"moleculeId": "sa_440884f2a12568e9f0e51f49",
"parentId": "8918",
"isLeaf": true,
"molecule": {
"id": "sa_440884f2a12568e9f0e51f49",
"inchikey": "JPHKMYXKNKLNDF-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(F)c(F)c1"
},
"smiles": "O=Cc1ccc(F)c(F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8920",
"routeId": "sa_e5c794bda27c95e0147d54b1",
"moleculeId": "sa_4ff6ad4ca1f9c12687e811c2",
"parentId": "8918",
"isLeaf": true,
"molecule": {
"id": "sa_4ff6ad4ca1f9c12687e811c2",
"inchikey": "LSDPWZHWYPCBBB-UHFFFAOYSA-N",
"smiles": "CS"
},
"smiles": "CS",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}