Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CSc1sc(C(=O)O)c2c1-c1nc(C)sc1CC2
InChiKey
WRYINVDZYQMALU-UHFFFAOYSA-N
Route Signature
083e6e2b46daccbdd341d552c68e5fad78278746d563f3cb444714b77e7f0c22
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_047c64ecd9624fc178684795",
"signature": "083e6e2b46daccbdd341d552c68e5fad78278746d563f3cb444714b77e7f0c22",
"contentHash": "7b142ddb5e3df649a97bed6bdd80e213011ee21ea4bf5cc8d94d7a79ea9cb499",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_9f49a3057a9ed34eae4c7bb8",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06272",
"moleculeId": "sa_ee6142e8670c3996c477fa9b",
"smiles": "CSc1sc(C(=O)O)c2c1-c1nc(C)sc1CC2",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ee6142e8670c3996c477fa9b",
"inchikey": "WRYINVDZYQMALU-UHFFFAOYSA-N",
"smiles": "CSc1sc(C(=O)O)c2c1-c1nc(C)sc1CC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7942",
"routeId": "sa_047c64ecd9624fc178684795",
"moleculeId": "sa_ee6142e8670c3996c477fa9b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ee6142e8670c3996c477fa9b",
"inchikey": "WRYINVDZYQMALU-UHFFFAOYSA-N",
"smiles": "CSc1sc(C(=O)O)c2c1-c1nc(C)sc1CC2"
},
"smiles": "CSc1sc(C(=O)O)c2c1-c1nc(C)sc1CC2",
"reactionStepId": "sa_ef7351ff542ac12d0561460f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20020049242A1;0178;22013\",\"rsmi\":\"CC[O:9][C:7]([c:6]1[c:5]2[c:4]([c:3]([S:2][CH3:1])[s:10]1)-[c:14]1[c:13]([s:18][c:16]([CH3:17])[n:15]1)[CH2:12][CH2:11]2)=[O:8]>C1CCOC1.CCO.O.[Na+].O>[CH3:1][S:2][c:3]1[c:4]2[c:5]([c:6]([C:7](=[O:8])[OH:9])[s:10]1)[CH2:11][CH2:12][c:13]1[c:14]-2[n:15][c:16]([CH3:17])[s:18]1\"},\"mapped_reaction_smiles\":\"CC[O:9][C:7]([c:6]1[c:5]2[c:4]([c:3]([S:2][CH3:1])[s:10]1)-[c:14]1[c:13]([s:18][c:16]([CH3:17])[n:15]1)[CH2:12][CH2:11]2)=[O:8]>C1CCOC1.CCO.O.[Na+].O>[CH3:1][S:2][c:3]1[c:4]2[c:5]([c:6]([C:7](=[O:8])[OH:9])[s:10]1)[CH2:11][CH2:12][c:13]1[c:14]-2[n:15][c:16]([CH3:17])[s:18]1\"}",
"reactionStep": {
"id": "sa_ef7351ff542ac12d0561460f",
"reactionHash": "877843f31b0bddd12b62dfc9004b49ff75bfc77ba956788ebb5e452dd33a4c8f"
},
"children": [
{
"id": "7943",
"routeId": "sa_047c64ecd9624fc178684795",
"moleculeId": "sa_8fe4e24e9f6120c9a3017691",
"parentId": "7942",
"isLeaf": false,
"molecule": {
"id": "sa_8fe4e24e9f6120c9a3017691",
"inchikey": "FGGPPJRAUVMUDX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(SC)c2c1CCc1sc(C)nc1-2"
},
"smiles": "CCOC(=O)c1sc(SC)c2c1CCc1sc(C)nc1-2",
"reactionStepId": "sa_d7319d4bd564d7b7ae972af0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20020049242A1;0165;22007\",\"rsmi\":\"O=[C:11]1[CH:10](Br)[CH2:9][CH2:8][c:7]2[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[s:20][c:17]([S:18][CH3:19])[c:16]21.[NH2:12][C:13]([CH3:14])=[S:15]>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]2[c:16]([c:17]([S:18][CH3:19])[s:20]1)-[c:11]1[c:10]([s:15][c:13]([CH3:14])[n:12]1)[CH2:9][CH2:8]2\"},\"mapped_reaction_smiles\":\"O=[C:11]1[CH:10](Br)[CH2:9][CH2:8][c:7]2[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[s:20][c:17]([S:18][CH3:19])[c:16]21.[NH2:12][C:13]([CH3:14])=[S:15]>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]2[c:16]([c:17]([S:18][CH3:19])[s:20]1)-[c:11]1[c:10]([s:15][c:13]([CH3:14])[n:12]1)[CH2:9][CH2:8]2\"}",
"reactionStep": {
"id": "sa_d7319d4bd564d7b7ae972af0",
"reactionHash": "d1be3ed9cd4c193dbe9c13407a9f4e912c2596ec9f6f22c55605e664e196e22f"
},
"children": [
{
"id": "7944",
"routeId": "sa_047c64ecd9624fc178684795",
"moleculeId": "sa_7753e298f662b70452b420ab",
"parentId": "7943",
"isLeaf": false,
"molecule": {
"id": "sa_7753e298f662b70452b420ab",
"inchikey": "AIDQSXDEJSFUPR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(SC)c2c1CCC(Br)C2=O"
},
"smiles": "CCOC(=O)c1sc(SC)c2c1CCC(Br)C2=O",
"reactionStepId": "sa_589249a44bf3e988456f6e7b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20020049242A1;0154;22002\",\"rsmi\":\"Br[Br:11].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]2[c:14]([c:15]([S:16][CH3:17])[s:18]1)[C:12](=[O:13])[CH2:10][CH2:9][CH2:8]2>ClC(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]2[c:14]([c:15]([S:16][CH3:17])[s:18]1)[C:12](=[O:13])[CH:10]([Br:11])[CH2:9][CH2:8]2\"},\"mapped_reaction_smiles\":\"Br[Br:11].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]2[c:14]([c:15]([S:16][CH3:17])[s:18]1)[C:12](=[O:13])[CH2:10][CH2:9][CH2:8]2>ClC(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]2[c:14]([c:15]([S:16][CH3:17])[s:18]1)[C:12](=[O:13])[CH:10]([Br:11])[CH2:9][CH2:8]2\"}",
"reactionStep": {
"id": "sa_589249a44bf3e988456f6e7b",
"reactionHash": "bd11863d40bf33c32033c61c488dcce8a1bb67c01e33bf76b7726ba0eecd95d4"
},
"children": [
{
"id": "7945",
"routeId": "sa_047c64ecd9624fc178684795",
"moleculeId": "sa_6ac155b20d804dc126e202cb",
"parentId": "7944",
"isLeaf": true,
"molecule": {
"id": "sa_6ac155b20d804dc126e202cb",
"inchikey": "BHVLZDJJLSBOHJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(SC)c2c1CCCC2=O"
},
"smiles": "CCOC(=O)c1sc(SC)c2c1CCCC2=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7946",
"routeId": "sa_047c64ecd9624fc178684795",
"moleculeId": "sa_24211e89e565c162ea935f73",
"parentId": "7944",
"isLeaf": true,
"molecule": {
"id": "sa_24211e89e565c162ea935f73",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"smiles": "BrBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7947",
"routeId": "sa_047c64ecd9624fc178684795",
"moleculeId": "sa_dc2714dc41be5353291b3609",
"parentId": "7943",
"isLeaf": true,
"molecule": {
"id": "sa_dc2714dc41be5353291b3609",
"inchikey": "YUKQRDCYNOVPGJ-UHFFFAOYSA-N",
"smiles": "CC(=N)S"
},
"smiles": "CC(N)=S",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}