Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1cnn(CCNc2ccc(F)cn2)c1
InChiKey
ZHRDLIXIZWAQFZ-UHFFFAOYSA-N
Route Signature
d0f574cb6cb87b4610e13c25199e9beb4b5b91f180c7e6908768cb48dc19d7c3
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_eda1948ee4de3dc173b1577e",
"signature": "d0f574cb6cb87b4610e13c25199e9beb4b5b91f180c7e6908768cb48dc19d7c3",
"contentHash": "dd461a39656a2938123b88d282fa12374214ca8ab17a3f47b05a5159febc0df8",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_f2fe37c606818f9db3469e4d",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05578",
"moleculeId": "sa_c1f40e9170c33f564c331ec1",
"smiles": "Nc1cnn(CCNc2ccc(F)cn2)c1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_c1f40e9170c33f564c331ec1",
"inchikey": "ZHRDLIXIZWAQFZ-UHFFFAOYSA-N",
"smiles": "Nc1cnn(CCNc2ccc(F)cn2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7722",
"routeId": "sa_eda1948ee4de3dc173b1577e",
"moleculeId": "sa_c1f40e9170c33f564c331ec1",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_c1f40e9170c33f564c331ec1",
"inchikey": "ZHRDLIXIZWAQFZ-UHFFFAOYSA-N",
"smiles": "Nc1cnn(CCNc2ccc(F)cn2)c1"
},
"smiles": "Nc1cnn(CCNc2ccc(F)cn2)c1",
"reactionStepId": "sa_e028af09819d3f970579ce57",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130324579A1;0499;1457870\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][n:4]([CH2:5][CH2:6][NH:7][c:8]2[n:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[n:15][cH:16]1>CCO.CCOC(C)=O.O=[Pt]=O>[NH2:1][c:2]1[cH:3][n:4]([CH2:5][CH2:6][NH:7][c:8]2[n:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[n:15][cH:16]1\"},\"mapped_reaction_smiles\":\"O=[N+:1]([O-])[c:2]1[cH:3][n:4]([CH2:5][CH2:6][NH:7][c:8]2[n:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[n:15][cH:16]1>CCO.CCOC(C)=O.O=[Pt]=O>[NH2:1][c:2]1[cH:3][n:4]([CH2:5][CH2:6][NH:7][c:8]2[n:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[n:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_e028af09819d3f970579ce57",
"reactionHash": "dbb9d1e9da16f9eceb82a08150d96bbd5d7fe6c67d09fed7e4cfd3cdc731687b"
},
"children": [
{
"id": "7723",
"routeId": "sa_eda1948ee4de3dc173b1577e",
"moleculeId": "sa_514a21b654e0f447b64d9ee5",
"parentId": "7722",
"isLeaf": false,
"molecule": {
"id": "sa_514a21b654e0f447b64d9ee5",
"inchikey": "YKGSDZWTHGQTEJ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnn(CCNc2ccc(F)cn2)c1"
},
"smiles": "O=[N+]([O-])c1cnn(CCNc2ccc(F)cn2)c1",
"reactionStepId": "sa_8991bb7eb993acf78e9a13bc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130324579A1;0497;1457869\",\"rsmi\":\"O=[C:8]([CH2:7][n:6]1[cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:18][n:17]1)[NH:9][c:10]1[n:11][cH:12][c:13]([F:14])[cH:15][cH:16]1>C1CCOC1.CCOC(C)=O.Cl>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][n:6]([CH2:7][CH2:8][NH:9][c:10]2[n:11][cH:12][c:13]([F:14])[cH:15][cH:16]2)[n:17][cH:18]1\"},\"mapped_reaction_smiles\":\"O=[C:8]([CH2:7][n:6]1[cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:18][n:17]1)[NH:9][c:10]1[n:11][cH:12][c:13]([F:14])[cH:15][cH:16]1>C1CCOC1.CCOC(C)=O.Cl>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][n:6]([CH2:7][CH2:8][NH:9][c:10]2[n:11][cH:12][c:13]([F:14])[cH:15][cH:16]2)[n:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_8991bb7eb993acf78e9a13bc",
"reactionHash": "7e04940e1a692d2740afba60e7e4a02a5472e3b5891235ae6e290f63dc463747"
},
"children": [
{
"id": "7724",
"routeId": "sa_eda1948ee4de3dc173b1577e",
"moleculeId": "sa_7883358bfb0969d0e24e2c08",
"parentId": "7723",
"isLeaf": false,
"molecule": {
"id": "sa_7883358bfb0969d0e24e2c08",
"inchikey": "KKKCNAVMACMJDC-UHFFFAOYSA-N",
"smiles": "O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(F)cn1"
},
"smiles": "O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(F)cn1",
"reactionStepId": "sa_316dee811082620d03fa98ca",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130324579A1;0495;1457868\",\"rsmi\":\"Cl[CH2:3][C:2](=[O:1])[NH:12][c:13]1[n:14][cH:15][c:16]([F:17])[cH:18][cH:19]1.[nH:4]1[cH:5][c:6]([N+:7](=[O:8])[O-:9])[cH:10][n:11]1>CC#N.ClCCl.O=C(O)O.[Cs+].[Cs+]>[O:1]=[C:2]([CH2:3][n:4]1[cH:5][c:6]([N+:7](=[O:8])[O-:9])[cH:10][n:11]1)[NH:12][c:13]1[n:14][cH:15][c:16]([F:17])[cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:3][C:2](=[O:1])[NH:12][c:13]1[n:14][cH:15][c:16]([F:17])[cH:18][cH:19]1.[nH:4]1[cH:5][c:6]([N+:7](=[O:8])[O-:9])[cH:10][n:11]1>CC#N.ClCCl.O=C(O)O.[Cs+].[Cs+]>[O:1]=[C:2]([CH2:3][n:4]1[cH:5][c:6]([N+:7](=[O:8])[O-:9])[cH:10][n:11]1)[NH:12][c:13]1[n:14][cH:15][c:16]([F:17])[cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_316dee811082620d03fa98ca",
"reactionHash": "111e0e940e2e50230d0341c5046bcd611d6e76cb0d6077f654048340f1d109d9"
},
"children": [
{
"id": "7725",
"routeId": "sa_eda1948ee4de3dc173b1577e",
"moleculeId": "sa_f213c836485a16207ffe20c5",
"parentId": "7724",
"isLeaf": true,
"molecule": {
"id": "sa_f213c836485a16207ffe20c5",
"inchikey": "XORHNJQEWQGXCN-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cn[nH]c1"
},
"smiles": "O=[N+]([O-])c1cn[nH]c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7726",
"routeId": "sa_eda1948ee4de3dc173b1577e",
"moleculeId": "sa_6917f9dd9bc0f8e92d35742a",
"parentId": "7724",
"isLeaf": false,
"molecule": {
"id": "sa_6917f9dd9bc0f8e92d35742a",
"inchikey": "ZFBVEEYPFPJUCY-UHFFFAOYSA-N",
"smiles": "O=C(CCl)Nc1ccc(F)cn1"
},
"smiles": "O=C(CCl)Nc1ccc(F)cn1",
"reactionStepId": "sa_082f2b64bcfdcc52bfc9c88d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130324579A1;0493;1457867\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][Cl:4].[NH2:5][c:6]1[n:7][cH:8][c:9]([F:10])[cH:11][cH:12]1>CCN(C(C)C)C(C)C.ClCCl>[O:1]=[C:2]([CH2:3][Cl:4])[NH:5][c:6]1[n:7][cH:8][c:9]([F:10])[cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"Cl[C:2](=[O:1])[CH2:3][Cl:4].[NH2:5][c:6]1[n:7][cH:8][c:9]([F:10])[cH:11][cH:12]1>CCN(C(C)C)C(C)C.ClCCl>[O:1]=[C:2]([CH2:3][Cl:4])[NH:5][c:6]1[n:7][cH:8][c:9]([F:10])[cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_082f2b64bcfdcc52bfc9c88d",
"reactionHash": "119d75158e30bd1039a04f90c65f138d0692a1867b048039ee7ec50f82809a8d"
},
"children": [
{
"id": "7727",
"routeId": "sa_eda1948ee4de3dc173b1577e",
"moleculeId": "sa_9bcb79a40efded362b9313ac",
"parentId": "7726",
"isLeaf": true,
"molecule": {
"id": "sa_9bcb79a40efded362b9313ac",
"inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCl"
},
"smiles": "O=C(Cl)CCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7728",
"routeId": "sa_eda1948ee4de3dc173b1577e",
"moleculeId": "sa_44bf82d432fe463156cdf847",
"parentId": "7726",
"isLeaf": true,
"molecule": {
"id": "sa_44bf82d432fe463156cdf847",
"inchikey": "YJTXQLYMECWULH-UHFFFAOYSA-N",
"smiles": "Nc1ccc(F)cn1"
},
"smiles": "Nc1ccc(F)cn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}