Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)Nc1cccc(Nc2ncc(-c3ccc(C#N)c(F)c3)o2)c1
InChiKey
UTRCFXFQDPSTCG-UHFFFAOYSA-N
Route Signature
940b19a6ee6674b71cfcfaa7d9138d87c30ae67d9b7aa06b13606dcea477bd21
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_2b2cdb15d015a7e641a2eeaf",
"signature": "940b19a6ee6674b71cfcfaa7d9138d87c30ae67d9b7aa06b13606dcea477bd21",
"contentHash": "7d1043304715661f833a74bfaa564677ce5d034bf2d1e970e95301c42eeb6059",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_709ec601e43c079c4727fe80",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09528",
"moleculeId": "sa_3f8caae481a49f6853641b6a",
"smiles": "CS(=O)(=O)Nc1cccc(Nc2ncc(-c3ccc(C#N)c(F)c3)o2)c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_3f8caae481a49f6853641b6a",
"inchikey": "UTRCFXFQDPSTCG-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cccc(Nc2ncc(-c3ccc(C#N)c(F)c3)o2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8985",
"routeId": "sa_2b2cdb15d015a7e641a2eeaf",
"moleculeId": "sa_3f8caae481a49f6853641b6a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_3f8caae481a49f6853641b6a",
"inchikey": "UTRCFXFQDPSTCG-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cccc(Nc2ncc(-c3ccc(C#N)c(F)c3)o2)c1"
},
"smiles": "CS(=O)(=O)Nc1cccc(Nc2ncc(-c3ccc(C#N)c(F)c3)o2)c1",
"reactionStepId": "sa_669171df85540bc9d33d8144",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120302578A1;0305;1304800\",\"rsmi\":\"Cl[c:10]1[n:11][cH:12][c:13](-[c:14]2[cH:15][c:16]([F:17])[c:18]([C:19]#[N:20])[cH:21][cH:22]2)[o:23]1.[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][c:8]([NH2:9])[cH:24][cH:25][cH:26]1>CC(C)O>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][c:8]([NH:9][c:10]2[n:11][cH:12][c:13](-[c:14]3[cH:15][c:16]([F:17])[c:18]([C:19]#[N:20])[cH:21][cH:22]3)[o:23]2)[cH:24][cH:25][cH:26]1\"},\"mapped_reaction_smiles\":\"Cl[c:10]1[n:11][cH:12][c:13](-[c:14]2[cH:15][c:16]([F:17])[c:18]([C:19]#[N:20])[cH:21][cH:22]2)[o:23]1.[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][c:8]([NH2:9])[cH:24][cH:25][cH:26]1>CC(C)O>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][c:8]([NH:9][c:10]2[n:11][cH:12][c:13](-[c:14]3[cH:15][c:16]([F:17])[c:18]([C:19]#[N:20])[cH:21][cH:22]3)[o:23]2)[cH:24][cH:25][cH:26]1\"}",
"reactionStep": {
"id": "sa_669171df85540bc9d33d8144",
"reactionHash": "372e462a83d3bb60ef1b786eddd64215434fd8a5007fe0cbe5417a39619b780c"
},
"children": [
{
"id": "8986",
"routeId": "sa_2b2cdb15d015a7e641a2eeaf",
"moleculeId": "sa_96267e0dce5f0104d726c3f5",
"parentId": "8985",
"isLeaf": false,
"molecule": {
"id": "sa_96267e0dce5f0104d726c3f5",
"inchikey": "BFUIZRJIMIZYFM-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(-c2cnc(Cl)o2)cc1F"
},
"smiles": "N#Cc1ccc(-c2cnc(Cl)o2)cc1F",
"reactionStepId": "sa_8ec834685c0f83895a4f3ff1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120302578A1;0304;1304799\",\"rsmi\":\"ClC(Cl)(Cl)C(Cl)(Cl)[Cl:12].[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7](-[c:8]2[cH:9][n:10][cH:11][o:13]2)[cH:14][cH:15]1>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Li+]>[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7](-[c:8]2[cH:9][n:10][c:11]([Cl:12])[o:13]2)[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"ClC(Cl)(Cl)C(Cl)(Cl)[Cl:12].[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7](-[c:8]2[cH:9][n:10][cH:11][o:13]2)[cH:14][cH:15]1>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Li+]>[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7](-[c:8]2[cH:9][n:10][c:11]([Cl:12])[o:13]2)[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_8ec834685c0f83895a4f3ff1",
"reactionHash": "1ad9cfb879585541baea9d6d92d66e26caeefc6162953c472a57241389816988"
},
"children": [
{
"id": "8987",
"routeId": "sa_2b2cdb15d015a7e641a2eeaf",
"moleculeId": "sa_43cd927744564d8c692bc9b0",
"parentId": "8986",
"isLeaf": false,
"molecule": {
"id": "sa_43cd927744564d8c692bc9b0",
"inchikey": "FUVLJHZUHJJGFZ-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(-c2cnco2)cc1F"
},
"smiles": "N#Cc1ccc(-c2cnco2)cc1F",
"reactionStepId": "sa_bae86f7a23197ba17e94c49d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120302578A1;0303;1304798\",\"rsmi\":\"Cc1ccc(S(=O)(=O)[CH2:9][N+:10]#[C-:11])cc1.[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH:8]=[O:12])[cH:13][cH:14]1>CO.O=C(O)O.[K+].[K+]>[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7](-[c:8]2[cH:9][n:10][cH:11][o:12]2)[cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"Cc1ccc(S(=O)(=O)[CH2:9][N+:10]#[C-:11])cc1.[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH:8]=[O:12])[cH:13][cH:14]1>CO.O=C(O)O.[K+].[K+]>[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7](-[c:8]2[cH:9][n:10][cH:11][o:12]2)[cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_bae86f7a23197ba17e94c49d",
"reactionHash": "ed7d3cb6717a4523c6ee4260ff2c81c106589eb30f0f9271725ddad64d1f3680"
},
"children": [
{
"id": "8988",
"routeId": "sa_2b2cdb15d015a7e641a2eeaf",
"moleculeId": "sa_fd13d514b141f568bfbcfbbc",
"parentId": "8987",
"isLeaf": true,
"molecule": {
"id": "sa_fd13d514b141f568bfbcfbbc",
"inchikey": "CFOAUYCPAUGDFF-UHFFFAOYSA-N",
"smiles": "[C-]#[N+]CS(=O)(=O)c1ccc(C)cc1"
},
"smiles": "[C-]#[N+]CS(=O)(=O)c1ccc(C)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8989",
"routeId": "sa_2b2cdb15d015a7e641a2eeaf",
"moleculeId": "sa_8a80403abdbaa072ae96fb04",
"parentId": "8987",
"isLeaf": true,
"molecule": {
"id": "sa_8a80403abdbaa072ae96fb04",
"inchikey": "MYUPCEIJNBAAFL-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(C=O)cc1F"
},
"smiles": "N#Cc1ccc(C=O)cc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8990",
"routeId": "sa_2b2cdb15d015a7e641a2eeaf",
"moleculeId": "sa_a2735d6f139e5cd5f8c299f1",
"parentId": "8986",
"isLeaf": true,
"molecule": {
"id": "sa_a2735d6f139e5cd5f8c299f1",
"inchikey": "VHHHONWQHHHLTI-UHFFFAOYSA-N",
"smiles": "ClC(Cl)(Cl)C(Cl)(Cl)Cl"
},
"smiles": "ClC(Cl)(Cl)C(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8991",
"routeId": "sa_2b2cdb15d015a7e641a2eeaf",
"moleculeId": "sa_1d2fa945264c9d25d729dd02",
"parentId": "8985",
"isLeaf": true,
"molecule": {
"id": "sa_1d2fa945264c9d25d729dd02",
"inchikey": "UQRRCQRFQGOHAI-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cccc(N)c1"
},
"smiles": "CS(=O)(=O)Nc1cccc(N)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}