Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ccc(NC(=O)Nc2ccccc2I)c(O)c1
InChiKey
YRQTZTMQVYXFLH-UHFFFAOYSA-N
Route Signature
fc022c84868bc3c00cdcb3882f1546a1f8b42c792ecb50009bb4b37389eb1445
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_44506001be9a6d63a0d77310",
"signature": "fc022c84868bc3c00cdcb3882f1546a1f8b42c792ecb50009bb4b37389eb1445",
"contentHash": "dba921480243f96e3a18d8614b3ff1af0f34ed48eccd627ba7893e861cddf1b2",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_8380a469c8e59cde21d6ee31",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07246",
"moleculeId": "sa_9fba3840aa6cd98fc262c3f1",
"smiles": "Nc1ccc(NC(=O)Nc2ccccc2I)c(O)c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_9fba3840aa6cd98fc262c3f1",
"inchikey": "YRQTZTMQVYXFLH-UHFFFAOYSA-N",
"smiles": "Nc1ccc(NC(=O)Nc2ccccc2I)c(O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8227",
"routeId": "sa_44506001be9a6d63a0d77310",
"moleculeId": "sa_9fba3840aa6cd98fc262c3f1",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_9fba3840aa6cd98fc262c3f1",
"inchikey": "YRQTZTMQVYXFLH-UHFFFAOYSA-N",
"smiles": "Nc1ccc(NC(=O)Nc2ccccc2I)c(O)c1"
},
"smiles": "Nc1ccc(NC(=O)Nc2ccccc2I)c(O)c1",
"reactionStepId": "sa_d9aa62c99ec9b8f971ff4f84",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06180675B2;;500204\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([OH:5])[c:6]([NH:7][C:8](=[O:9])[NH:10][c:11]2[c:12]([I:13])[cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1>CCO.Cl[Sn](Cl)(Cl)Cl.O=C(O)O.[Na+]>[NH2:1][c:2]1[cH:3][c:4]([OH:5])[c:6]([NH:7][C:8](=[O:9])[NH:10][c:11]2[c:12]([I:13])[cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([OH:5])[c:6]([NH:7][C:8](=[O:9])[NH:10][c:11]2[c:12]([I:13])[cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1>CCO.Cl[Sn](Cl)(Cl)Cl.O=C(O)O.[Na+]>[NH2:1][c:2]1[cH:3][c:4]([OH:5])[c:6]([NH:7][C:8](=[O:9])[NH:10][c:11]2[c:12]([I:13])[cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_d9aa62c99ec9b8f971ff4f84",
"reactionHash": "56b53f994944a3f0032dc4f675669d9d8e8ed554f8f37242ef32e8734f14be94"
},
"children": [
{
"id": "8228",
"routeId": "sa_44506001be9a6d63a0d77310",
"moleculeId": "sa_e08ada9e8f27725c490b57af",
"parentId": "8227",
"isLeaf": false,
"molecule": {
"id": "sa_e08ada9e8f27725c490b57af",
"inchikey": "PMMYTIINRJXKSU-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1I"
},
"smiles": "O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1I",
"reactionStepId": "sa_0b12eedca6cf8f45bd252a26",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06180675B2;;500159\",\"rsmi\":\"O[C:2](=[O:1])[c:15]1[c:16]([I:17])[cH:18][cH:19][cH:20][cH:21]1.[N-]=[N+]=[N:14]P(=O)(c1ccccc1)c1ccccc1.[NH2:3][c:4]1[c:5]([OH:6])[cH:7][c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13]1>CCN(CC)CC.CN(C)C=O>[O:1]=[C:2]([NH:3][c:4]1[c:5]([OH:6])[cH:7][c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13]1)[NH:14][c:15]1[c:16]([I:17])[cH:18][cH:19][cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"O[C:2](=[O:1])[c:15]1[c:16]([I:17])[cH:18][cH:19][cH:20][cH:21]1.[N-]=[N+]=[N:14]P(=O)(c1ccccc1)c1ccccc1.[NH2:3][c:4]1[c:5]([OH:6])[cH:7][c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13]1>CCN(CC)CC.CN(C)C=O>[O:1]=[C:2]([NH:3][c:4]1[c:5]([OH:6])[cH:7][c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13]1)[NH:14][c:15]1[c:16]([I:17])[cH:18][cH:19][cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_0b12eedca6cf8f45bd252a26",
"reactionHash": "f4129f9ba842cf81716d10b45a81d1f007f7806a3be2e6a4fbe4ad602031125e"
},
"children": [
{
"id": "8229",
"routeId": "sa_44506001be9a6d63a0d77310",
"moleculeId": "sa_2f5c05054be641192cff4941",
"parentId": "8228",
"isLeaf": true,
"molecule": {
"id": "sa_2f5c05054be641192cff4941",
"inchikey": "CJNZAXGUTKBIHP-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccccc1I"
},
"smiles": "O=C(O)c1ccccc1I",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8230",
"routeId": "sa_44506001be9a6d63a0d77310",
"moleculeId": "sa_f85d7585219080aefe232ed5",
"parentId": "8228",
"isLeaf": true,
"molecule": {
"id": "sa_f85d7585219080aefe232ed5",
"inchikey": "DOPJTDJKZNWLRB-UHFFFAOYSA-N",
"smiles": "Nc1ccc([N+](=O)[O-])cc1O"
},
"smiles": "Nc1ccc([N+](=O)[O-])cc1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8231",
"routeId": "sa_44506001be9a6d63a0d77310",
"moleculeId": "sa_b2e7e70131d8726a166b6104",
"parentId": "8228",
"isLeaf": true,
"molecule": {
"id": "sa_b2e7e70131d8726a166b6104",
"inchikey": "MKRTXPORKIRPDG-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1"
},
"smiles": "[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}