Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1cc(C(F)(F)F)cnc1O)c1ccncc1Cl
InChiKey
IXGIENMEJPITMU-UHFFFAOYSA-N
Route Signature
7b03ee4588175cb17af5ed3d6ad1644466d12db2b060b8e01aeb4a2ca7c2c7a3
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_fd33e4816e6634b5ec80e3af",
"signature": "7b03ee4588175cb17af5ed3d6ad1644466d12db2b060b8e01aeb4a2ca7c2c7a3",
"contentHash": "51de9a2cddbcb32f433aad4c82d6ce0ec04241dedd0903a68b8e3d019029b5f0",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_64e58be7ef8704b877fe1dfa",
"benchmarkSetId": "7390a9c2522b1c81605e80a42a8de7c7ad9a5797d028633b54904bc78f091bb8",
"targetId": "n5-07586",
"moleculeId": "sa_1dba60bd3a7967ab4ecef465",
"smiles": "O=C(Nc1cc(C(F)(F)F)cnc1O)c1ccncc1Cl",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_1dba60bd3a7967ab4ecef465",
"inchikey": "IXGIENMEJPITMU-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cc(C(F)(F)F)cnc1O)c1ccncc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "3018",
"routeId": "sa_fd33e4816e6634b5ec80e3af",
"moleculeId": "sa_1dba60bd3a7967ab4ecef465",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_1dba60bd3a7967ab4ecef465",
"inchikey": "IXGIENMEJPITMU-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cc(C(F)(F)F)cnc1O)c1ccncc1Cl"
},
"smiles": "O=C(Nc1cc(C(F)(F)F)cnc1O)c1ccncc1Cl",
"reactionStepId": "sa_398a77ce721b5b5677db6d4f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120108586A1;1070;1208507\",\"rsmi\":\"Cl[C:2](=[O:1])[c:15]1[c:16]([Cl:17])[cH:18][n:19][cH:20][cH:21]1.[NH2:3][c:4]1[cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][n:12][c:13]1[OH:14]>CCN(CC)CC.CN(C)C=O.O>[O:1]=[C:2]([NH:3][c:4]1[cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][n:12][c:13]1[OH:14])[c:15]1[c:16]([Cl:17])[cH:18][n:19][cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"Cl[C:2](=[O:1])[c:15]1[c:16]([Cl:17])[cH:18][n:19][cH:20][cH:21]1.[NH2:3][c:4]1[cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][n:12][c:13]1[OH:14]>CCN(CC)CC.CN(C)C=O.O>[O:1]=[C:2]([NH:3][c:4]1[cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][n:12][c:13]1[OH:14])[c:15]1[c:16]([Cl:17])[cH:18][n:19][cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_398a77ce721b5b5677db6d4f",
"reactionHash": "632d125cdb53da79069feda37f346fb199184edb528f950827d34c928c15697f"
},
"children": [
{
"id": "3019",
"routeId": "sa_fd33e4816e6634b5ec80e3af",
"moleculeId": "sa_fc7b5ed97a8ff790f277cbec",
"parentId": "3018",
"isLeaf": false,
"molecule": {
"id": "sa_fc7b5ed97a8ff790f277cbec",
"inchikey": "TXZFUXXDGJSIQJ-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccncc1Cl"
},
"smiles": "O=C(Cl)c1ccncc1Cl",
"reactionStepId": "sa_9fb69737599e1a6cb32ac92a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120108586A1;1038;1208490\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[c:4]1[c:5]([Cl:6])[cH:7][n:8][cH:9][cH:10]1>CN(C)C=O>[O:1]=[C:2]([Cl:3])[c:4]1[c:5]([Cl:6])[cH:7][n:8][cH:9][cH:10]1\"},\"mapped_reaction_smiles\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[c:4]1[c:5]([Cl:6])[cH:7][n:8][cH:9][cH:10]1>CN(C)C=O>[O:1]=[C:2]([Cl:3])[c:4]1[c:5]([Cl:6])[cH:7][n:8][cH:9][cH:10]1\"}",
"reactionStep": {
"id": "sa_9fb69737599e1a6cb32ac92a",
"reactionHash": "511989a7b3dc86dc0d3a14b28e150cd024a454ee1585ec9c4305eac17bafe066"
},
"children": [
{
"id": "3020",
"routeId": "sa_fd33e4816e6634b5ec80e3af",
"moleculeId": "sa_cd67ce42f230ef1a4063353c",
"parentId": "3019",
"isLeaf": true,
"molecule": {
"id": "sa_cd67ce42f230ef1a4063353c",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"smiles": "O=S(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3021",
"routeId": "sa_fd33e4816e6634b5ec80e3af",
"moleculeId": "sa_f95c8507a778df7d2aa48de5",
"parentId": "3019",
"isLeaf": true,
"molecule": {
"id": "sa_f95c8507a778df7d2aa48de5",
"inchikey": "MYAZXWFEMDJTFE-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccncc1Cl"
},
"smiles": "O=C(O)c1ccncc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3022",
"routeId": "sa_fd33e4816e6634b5ec80e3af",
"moleculeId": "sa_d542b2a9ecf2c13a66299f4f",
"parentId": "3018",
"isLeaf": false,
"molecule": {
"id": "sa_d542b2a9ecf2c13a66299f4f",
"inchikey": "UKJVAYOQXPDMHO-UHFFFAOYSA-N",
"smiles": "Nc1cc(C(F)(F)F)c[nH]c1=O"
},
"smiles": "Nc1cc(C(F)(F)F)cnc1O",
"reactionStepId": "sa_b22b8749a2e7fd54309f70f2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120108586A1;1066;1208504\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][n:10][c:11]1[OH:12]>CO.[H][H].[Pd]>[NH2:1][c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][n:10][c:11]1[OH:12]\"},\"mapped_reaction_smiles\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][n:10][c:11]1[OH:12]>CO.[H][H].[Pd]>[NH2:1][c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][n:10][c:11]1[OH:12]\"}",
"reactionStep": {
"id": "sa_b22b8749a2e7fd54309f70f2",
"reactionHash": "df11182c4e18cb67419a76d34e21fa18b34776381ecabfc3d75dd8d745b3481e"
},
"children": [
{
"id": "3023",
"routeId": "sa_fd33e4816e6634b5ec80e3af",
"moleculeId": "sa_edead03d8691e80a53823a95",
"parentId": "3022",
"isLeaf": true,
"molecule": {
"id": "sa_edead03d8691e80a53823a95",
"inchikey": "JYXKHKBZLLIWEV-UHFFFAOYSA-N",
"smiles": "O=c1[nH]cc(C(F)(F)F)cc1[N+](=O)[O-]"
},
"smiles": "O=[N+]([O-])c1cc(C(F)(F)F)cnc1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}