Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ncn2c1nnc1c(Cl)cc(C(F)(F)F)cc12
InChiKey
CTKQAXPTNKOSMD-UHFFFAOYSA-N
Route Signature
43c5661f1104d7fab200decf1c7a2b8e2f6b9f5ca5e55b721194573942a68ef8
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_8d42b2c778a1c1ad13d9615a",
"signature": "43c5661f1104d7fab200decf1c7a2b8e2f6b9f5ca5e55b721194573942a68ef8",
"contentHash": "f1401fe21a0549bd183d8dad973115bba3695a28b3e6fc3f821717c0cea2e7e9",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_f025fe5e371e05d004754049",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09687",
"moleculeId": "sa_92a3f134cc10a64a6792dc7a",
"smiles": "Cc1ncn2c1nnc1c(Cl)cc(C(F)(F)F)cc12",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_92a3f134cc10a64a6792dc7a",
"inchikey": "CTKQAXPTNKOSMD-UHFFFAOYSA-N",
"smiles": "Cc1ncn2c1nnc1c(Cl)cc(C(F)(F)F)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9069",
"routeId": "sa_8d42b2c778a1c1ad13d9615a",
"moleculeId": "sa_92a3f134cc10a64a6792dc7a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_92a3f134cc10a64a6792dc7a",
"inchikey": "CTKQAXPTNKOSMD-UHFFFAOYSA-N",
"smiles": "Cc1ncn2c1nnc1c(Cl)cc(C(F)(F)F)cc12"
},
"smiles": "Cc1ncn2c1nnc1c(Cl)cc(C(F)(F)F)cc12",
"reactionStepId": "sa_d8ba5965d369779b98bd6d1d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100120763A1;0609;877761\",\"rsmi\":\"O=[N:4]O.[CH3:1][c:2]1[cH:3][n:17](-[c:7]2[c:6]([NH2:5])[c:15]([Cl:16])[cH:14][c:9]([C:10]([F:11])([F:12])[F:13])[cH:8]2)[cH:18][n:19]1>CC(=O)O.[Na+].[Na+].O>[CH3:1][c:2]1[c:3]2[n:4][n:5][c:6]3[c:7]([cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]3[Cl:16])[n:17]2[cH:18][n:19]1\"},\"mapped_reaction_smiles\":\"O=[N:4]O.[CH3:1][c:2]1[cH:3][n:17](-[c:7]2[c:6]([NH2:5])[c:15]([Cl:16])[cH:14][c:9]([C:10]([F:11])([F:12])[F:13])[cH:8]2)[cH:18][n:19]1>CC(=O)O.[Na+].[Na+].O>[CH3:1][c:2]1[c:3]2[n:4][n:5][c:6]3[c:7]([cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]3[Cl:16])[n:17]2[cH:18][n:19]1\"}",
"reactionStep": {
"id": "sa_d8ba5965d369779b98bd6d1d",
"reactionHash": "4db1a3fa4365d782806bc4fd1cadd15a658e6b5b8cd4716c18131e8e32e30949"
},
"children": [
{
"id": "9070",
"routeId": "sa_8d42b2c778a1c1ad13d9615a",
"moleculeId": "sa_81c0446884d57a7253ff6b54",
"parentId": "9069",
"isLeaf": true,
"molecule": {
"id": "sa_81c0446884d57a7253ff6b54",
"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-N",
"smiles": "[O-]N=[OH+]"
},
"smiles": "O=NO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9071",
"routeId": "sa_8d42b2c778a1c1ad13d9615a",
"moleculeId": "sa_972fda099f0a84c7704a87b1",
"parentId": "9069",
"isLeaf": false,
"molecule": {
"id": "sa_972fda099f0a84c7704a87b1",
"inchikey": "SCIRWHPKRPYDHJ-UHFFFAOYSA-N",
"smiles": "Cc1cn(-c2cc(C(F)(F)F)cc(Cl)c2N)cn1"
},
"smiles": "Cc1cn(-c2cc(C(F)(F)F)cc(Cl)c2N)cn1",
"reactionStepId": "sa_0867e83db70c8d4182c29215",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100120763A1;0607;877760\",\"rsmi\":\"O=[N+:16]([O-])[c:15]1[c:5](-[n:4]2[cH:3][c:2]([CH3:1])[n:18][cH:17]2)[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][c:13]1[Cl:14]>CC(=O)O.CCO.[Fe].[Na+].O>[CH3:1][c:2]1[cH:3][n:4](-[c:5]2[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][c:13]([Cl:14])[c:15]2[NH2:16])[cH:17][n:18]1\"},\"mapped_reaction_smiles\":\"O=[N+:16]([O-])[c:15]1[c:5](-[n:4]2[cH:3][c:2]([CH3:1])[n:18][cH:17]2)[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][c:13]1[Cl:14]>CC(=O)O.CCO.[Fe].[Na+].O>[CH3:1][c:2]1[cH:3][n:4](-[c:5]2[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][c:13]([Cl:14])[c:15]2[NH2:16])[cH:17][n:18]1\"}",
"reactionStep": {
"id": "sa_0867e83db70c8d4182c29215",
"reactionHash": "447f7b746ab3b4b86804df02025033fd2117010df506f43b0735d0bb0aac6cce"
},
"children": [
{
"id": "9072",
"routeId": "sa_8d42b2c778a1c1ad13d9615a",
"moleculeId": "sa_366cc836b777afd981829a98",
"parentId": "9071",
"isLeaf": false,
"molecule": {
"id": "sa_366cc836b777afd981829a98",
"inchikey": "DRGDBZCAZDUMTN-UHFFFAOYSA-N",
"smiles": "Cc1cn(-c2cc(C(F)(F)F)cc(Cl)c2[N+](=O)[O-])cn1"
},
"smiles": "Cc1cn(-c2cc(C(F)(F)F)cc(Cl)c2[N+](=O)[O-])cn1",
"reactionStepId": "sa_010038123578627fe7974019",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100120763A1;0605;877759\",\"rsmi\":\"F[c:5]1[c:6]([N+:7](=[O:8])[O-:9])[c:10]([Cl:11])[cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18]1.[CH3:1][c:2]1[cH:3][nH:4][cH:19][n:20]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][n:4](-[c:5]2[c:6]([N+:7](=[O:8])[O-:9])[c:10]([Cl:11])[cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18]2)[cH:19][n:20]1\"},\"mapped_reaction_smiles\":\"F[c:5]1[c:6]([N+:7](=[O:8])[O-:9])[c:10]([Cl:11])[cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18]1.[CH3:1][c:2]1[cH:3][nH:4][cH:19][n:20]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][n:4](-[c:5]2[c:6]([N+:7](=[O:8])[O-:9])[c:10]([Cl:11])[cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18]2)[cH:19][n:20]1\"}",
"reactionStep": {
"id": "sa_010038123578627fe7974019",
"reactionHash": "ff0c4e06a0ef76a8220d0243390e60e558ee14ffda29cde23f2974d169a08d95"
},
"children": [
{
"id": "9073",
"routeId": "sa_8d42b2c778a1c1ad13d9615a",
"moleculeId": "sa_dfe993d1e068fa57b7508580",
"parentId": "9072",
"isLeaf": true,
"molecule": {
"id": "sa_dfe993d1e068fa57b7508580",
"inchikey": "KVUKEOGHKXOQIL-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(F)cc(C(F)(F)F)cc1Cl"
},
"smiles": "O=[N+]([O-])c1c(F)cc(C(F)(F)F)cc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9074",
"routeId": "sa_8d42b2c778a1c1ad13d9615a",
"moleculeId": "sa_777c22fb244472ecabe669b6",
"parentId": "9072",
"isLeaf": true,
"molecule": {
"id": "sa_777c22fb244472ecabe669b6",
"inchikey": "XLSZMDLNRCVEIJ-UHFFFAOYSA-N",
"smiles": "Cc1cnc[nH]1"
},
"smiles": "Cc1c[nH]cn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}