Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cccc(C(=O)Nc2ccccc2NC(=O)c2sc3ccccc3c2Cl)c1
InChiKey
HGRVOCGSHQMNHH-UHFFFAOYSA-N
Route Signature
f09ec33ed96531b192ef0c682029403e68c0438cd83f97cc0e6cd8d45e9eabe1
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_3e06368a8ae612c133a671e7",
"signature": "f09ec33ed96531b192ef0c682029403e68c0438cd83f97cc0e6cd8d45e9eabe1",
"contentHash": "9ec8e8e0bf041c6c279c09fb6abff4c6ffa60e5fb233c779104abd555277d40b",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_f08d5f4320e837f2edd37cfd",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07643",
"moleculeId": "sa_09052ed75942ea283ed6176d",
"smiles": "N#Cc1cccc(C(=O)Nc2ccccc2NC(=O)c2sc3ccccc3c2Cl)c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_09052ed75942ea283ed6176d",
"inchikey": "HGRVOCGSHQMNHH-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C(=O)Nc2ccccc2NC(=O)c2sc3ccccc3c2Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8414",
"routeId": "sa_3e06368a8ae612c133a671e7",
"moleculeId": "sa_09052ed75942ea283ed6176d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_09052ed75942ea283ed6176d",
"inchikey": "HGRVOCGSHQMNHH-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C(=O)Nc2ccccc2NC(=O)c2sc3ccccc3c2Cl)c1"
},
"smiles": "N#Cc1cccc(C(=O)Nc2ccccc2NC(=O)c2sc3ccccc3c2Cl)c1",
"reactionStepId": "sa_92df7ae2d3943781004b1e41",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20020120007A1;0832;35357\",\"rsmi\":\"Cl[C:18](=[O:19])[c:20]1[c:21]([Cl:22])[c:23]2[c:24]([cH:25][cH:26][cH:27][cH:28]2)[s:29]1.[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]2[NH2:17])[cH:30]1>CCN(CC)CC.ClCCl>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]2[NH:17][C:18](=[O:19])[c:20]2[c:21]([Cl:22])[c:23]3[c:24]([cH:25][cH:26][cH:27][cH:28]3)[s:29]2)[cH:30]1\"},\"mapped_reaction_smiles\":\"Cl[C:18](=[O:19])[c:20]1[c:21]([Cl:22])[c:23]2[c:24]([cH:25][cH:26][cH:27][cH:28]2)[s:29]1.[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]2[NH2:17])[cH:30]1>CCN(CC)CC.ClCCl>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]2[NH:17][C:18](=[O:19])[c:20]2[c:21]([Cl:22])[c:23]3[c:24]([cH:25][cH:26][cH:27][cH:28]3)[s:29]2)[cH:30]1\"}",
"reactionStep": {
"id": "sa_92df7ae2d3943781004b1e41",
"reactionHash": "f6b98f07800c5915d0e84b08ec1a475ef0d4a6fff8a76da021ef448949c29131"
},
"children": [
{
"id": "8415",
"routeId": "sa_3e06368a8ae612c133a671e7",
"moleculeId": "sa_cc690fb6a7e3a06bae08c728",
"parentId": "8414",
"isLeaf": false,
"molecule": {
"id": "sa_cc690fb6a7e3a06bae08c728",
"inchikey": "FSYCEQIQANEUFP-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C(=O)Nc2ccccc2N)c1"
},
"smiles": "N#Cc1cccc(C(=O)Nc2ccccc2N)c1",
"reactionStepId": "sa_aa07cd7dfef79e3c8e9af5fe",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20020120007A1;0819;35354\",\"rsmi\":\"O=[N+:17]([O-])[c:16]1[c:11]([NH:10][C:8]([c:7]2[cH:6][cH:5][cH:4][c:3]([C:2]#[N:1])[cH:18]2)=[O:9])[cH:12][cH:13][cH:14][cH:15]1>CCOC(C)=O.[Pd]>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]2[NH2:17])[cH:18]1\"},\"mapped_reaction_smiles\":\"O=[N+:17]([O-])[c:16]1[c:11]([NH:10][C:8]([c:7]2[cH:6][cH:5][cH:4][c:3]([C:2]#[N:1])[cH:18]2)=[O:9])[cH:12][cH:13][cH:14][cH:15]1>CCOC(C)=O.[Pd]>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]2[NH2:17])[cH:18]1\"}",
"reactionStep": {
"id": "sa_aa07cd7dfef79e3c8e9af5fe",
"reactionHash": "8c5edad3eea8cc0f0c0d36e7cef590b666787dc95cafc949ac28500d5826b81f"
},
"children": [
{
"id": "8416",
"routeId": "sa_3e06368a8ae612c133a671e7",
"moleculeId": "sa_d930e792723f65b8267b754a",
"parentId": "8415",
"isLeaf": false,
"molecule": {
"id": "sa_d930e792723f65b8267b754a",
"inchikey": "SOXQRGBTLAZCNC-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C(=O)Nc2ccccc2[N+](=O)[O-])c1"
},
"smiles": "N#Cc1cccc(C(=O)Nc2ccccc2[N+](=O)[O-])c1",
"reactionStepId": "sa_867f899b579241eecb612f8a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20020120007A1;0815;35353\",\"rsmi\":\"Cl[C:8]([c:7]1[cH:6][cH:5][cH:4][c:3]([C:2]#[N:1])[cH:20]1)=[O:9].[NH2:10][c:11]1[c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][cH:18][cH:19]1>CCN(CC)CC.CN(C)c1ccncc1.ClCCl>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][c:11]2[c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][cH:18][cH:19]2)[cH:20]1\"},\"mapped_reaction_smiles\":\"Cl[C:8]([c:7]1[cH:6][cH:5][cH:4][c:3]([C:2]#[N:1])[cH:20]1)=[O:9].[NH2:10][c:11]1[c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][cH:18][cH:19]1>CCN(CC)CC.CN(C)c1ccncc1.ClCCl>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[NH:10][c:11]2[c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][cH:18][cH:19]2)[cH:20]1\"}",
"reactionStep": {
"id": "sa_867f899b579241eecb612f8a",
"reactionHash": "f91b1f3c73d04d1f7cf8e204a18f0661983058a56d835f4c85f0a0437c875e86"
},
"children": [
{
"id": "8417",
"routeId": "sa_3e06368a8ae612c133a671e7",
"moleculeId": "sa_c1f216ccf56d0d0d5228b62e",
"parentId": "8416",
"isLeaf": true,
"molecule": {
"id": "sa_c1f216ccf56d0d0d5228b62e",
"inchikey": "DPJCXCZTLWNFOH-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1[N+](=O)[O-]"
},
"smiles": "Nc1ccccc1[N+](=O)[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8418",
"routeId": "sa_3e06368a8ae612c133a671e7",
"moleculeId": "sa_d26d4156d1560124e71fb572",
"parentId": "8416",
"isLeaf": true,
"molecule": {
"id": "sa_d26d4156d1560124e71fb572",
"inchikey": "RPESZQVUWMFBEO-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C(=O)Cl)c1"
},
"smiles": "N#Cc1cccc(C(=O)Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "8419",
"routeId": "sa_3e06368a8ae612c133a671e7",
"moleculeId": "sa_7e81d261998f5f9d2fc53618",
"parentId": "8414",
"isLeaf": true,
"molecule": {
"id": "sa_7e81d261998f5f9d2fc53618",
"inchikey": "GWKSSMDJEWPKCM-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1sc2ccccc2c1Cl"
},
"smiles": "O=C(Cl)c1sc2ccccc2c1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}