Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)CC(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChiKey
RQCORACZNLODFZ-UHFFFAOYSA-N
Route Signature
7494e578146e6b2d761e15a2d00ce5b5b38b68c528eedada5a4562681406e2bc
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ed39370db82948ba4a182f31",
"signature": "7494e578146e6b2d761e15a2d00ce5b5b38b68c528eedada5a4562681406e2bc",
"contentHash": "9410a82d7ba703704827711639da79d275ef3be224054dcf7196a18ac8490c7f",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_f6b5bf1f27dfa0a30134cfdf",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-03616",
"moleculeId": "sa_413a4e1ba47292643b53016c",
"smiles": "O=C(O)CC(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_413a4e1ba47292643b53016c",
"inchikey": "RQCORACZNLODFZ-UHFFFAOYSA-N",
"smiles": "O=C(O)CC(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "6968",
"routeId": "sa_ed39370db82948ba4a182f31",
"moleculeId": "sa_413a4e1ba47292643b53016c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_413a4e1ba47292643b53016c",
"inchikey": "RQCORACZNLODFZ-UHFFFAOYSA-N",
"smiles": "O=C(O)CC(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1"
},
"smiles": "O=C(O)CC(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1",
"reactionStepId": "sa_311680b60c6ecd5b808d6132",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150239844A1;0516;1743862\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][C:5](=[O:6])[NH:7][c:8]1[cH:9][cH:10][c:11]([C:12](=[O:13])[c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[cH:21][cH:22]1>CCO.Cl.O.[K+].O>[O:1]=[C:2]([OH:3])[CH2:4][C:5](=[O:6])[NH:7][c:8]1[cH:9][cH:10][c:11]([C:12](=[O:13])[c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"CC[O:3][C:2](=[O:1])[CH2:4][C:5](=[O:6])[NH:7][c:8]1[cH:9][cH:10][c:11]([C:12](=[O:13])[c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[cH:21][cH:22]1>CCO.Cl.O.[K+].O>[O:1]=[C:2]([OH:3])[CH2:4][C:5](=[O:6])[NH:7][c:8]1[cH:9][cH:10][c:11]([C:12](=[O:13])[c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_311680b60c6ecd5b808d6132",
"reactionHash": "02349a95b6797820f2dab4fff9b51e0363e918425b423e28d2e41588d4689620"
},
"children": [
{
"id": "6969",
"routeId": "sa_ed39370db82948ba4a182f31",
"moleculeId": "sa_447d7bb12305bb6efd889f65",
"parentId": "6968",
"isLeaf": false,
"molecule": {
"id": "sa_447d7bb12305bb6efd889f65",
"inchikey": "DZZGAKHXIYNPAC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1"
},
"smiles": "CCOC(=O)CC(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1",
"reactionStepId": "sa_28a640aeff17ad271037190a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150239844A1;0515;1743861\",\"rsmi\":\"Cl[C:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])=[O:8].[NH2:9][c:10]1[cH:11][cH:12][c:13]([C:14](=[O:15])[c:16]2[cH:17][cH:18][c:19]([Cl:20])[cH:21][cH:22]2)[cH:23][cH:24]1>CCN(CC)CC.ClCCl.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[NH:9][c:10]1[cH:11][cH:12][c:13]([C:14](=[O:15])[c:16]2[cH:17][cH:18][c:19]([Cl:20])[cH:21][cH:22]2)[cH:23][cH:24]1\"},\"mapped_reaction_smiles\":\"Cl[C:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])=[O:8].[NH2:9][c:10]1[cH:11][cH:12][c:13]([C:14](=[O:15])[c:16]2[cH:17][cH:18][c:19]([Cl:20])[cH:21][cH:22]2)[cH:23][cH:24]1>CCN(CC)CC.ClCCl.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[NH:9][c:10]1[cH:11][cH:12][c:13]([C:14](=[O:15])[c:16]2[cH:17][cH:18][c:19]([Cl:20])[cH:21][cH:22]2)[cH:23][cH:24]1\"}",
"reactionStep": {
"id": "sa_28a640aeff17ad271037190a",
"reactionHash": "937c576063ff89e982c580c2558b81a92ee7f58f9d94bb6a368f048a57a28217"
},
"children": [
{
"id": "6970",
"routeId": "sa_ed39370db82948ba4a182f31",
"moleculeId": "sa_c0ce8d6a06039a57a86c650c",
"parentId": "6969",
"isLeaf": false,
"molecule": {
"id": "sa_c0ce8d6a06039a57a86c650c",
"inchikey": "BBUQOIDPQZFKKY-UHFFFAOYSA-N",
"smiles": "Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1"
},
"smiles": "Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1",
"reactionStepId": "sa_454945d0085f9f380309a9e7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150239844A1;0514;1743860\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[cH:15][cH:16]1>Cl.Cl[Sn]Cl.O.[Na+].O>[NH2:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[cH:15][cH:16]1>Cl.Cl[Sn]Cl.O.[Na+].O>[NH2:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_454945d0085f9f380309a9e7",
"reactionHash": "64998a0b3bc1d515c8cd4bb7e7b4198f9353c97f7a23afb679f0739ec12fe8fe"
},
"children": [
{
"id": "6971",
"routeId": "sa_ed39370db82948ba4a182f31",
"moleculeId": "sa_a8e0c70c0cab5b0d712f0d70",
"parentId": "6970",
"isLeaf": false,
"molecule": {
"id": "sa_a8e0c70c0cab5b0d712f0d70",
"inchikey": "CLFRUWPJQKSRRT-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1"
},
"smiles": "O=C(c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1",
"reactionStepId": "sa_9f56d1835ac13117562c61bf",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150239844A1;0513;1743859\",\"rsmi\":\"Cl[C:2](=[O:1])[c:10]1[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]1.[cH:3]1[cH:4][cH:5][c:6]([Cl:7])[cH:8][cH:9]1>CCO.ClCCCl.[Al+3].Cl.Cl.Cl>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([Cl:7])[cH:8][cH:9]1)[c:10]1[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"Cl[C:2](=[O:1])[c:10]1[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]1.[cH:3]1[cH:4][cH:5][c:6]([Cl:7])[cH:8][cH:9]1>CCO.ClCCCl.[Al+3].Cl.Cl.Cl>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([Cl:7])[cH:8][cH:9]1)[c:10]1[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_9f56d1835ac13117562c61bf",
"reactionHash": "7e95b7b55315fd491ac5c910f210022728abfc981a47286c82519c7747cf8b45"
},
"children": [
{
"id": "6972",
"routeId": "sa_ed39370db82948ba4a182f31",
"moleculeId": "sa_b00685a6b517980ca120f4eb",
"parentId": "6971",
"isLeaf": true,
"molecule": {
"id": "sa_b00685a6b517980ca120f4eb",
"inchikey": "MVPPADPHJFYWMZ-UHFFFAOYSA-N",
"smiles": "Clc1ccccc1"
},
"smiles": "Clc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6973",
"routeId": "sa_ed39370db82948ba4a182f31",
"moleculeId": "sa_a9c9831d94f67e76c2c09138",
"parentId": "6971",
"isLeaf": true,
"molecule": {
"id": "sa_a9c9831d94f67e76c2c09138",
"inchikey": "SKDHHIUENRGTHK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc([N+](=O)[O-])cc1"
},
"smiles": "O=C(Cl)c1ccc([N+](=O)[O-])cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "6974",
"routeId": "sa_ed39370db82948ba4a182f31",
"moleculeId": "sa_0324ff6281003ef207b74629",
"parentId": "6969",
"isLeaf": true,
"molecule": {
"id": "sa_0324ff6281003ef207b74629",
"inchikey": "KWFADUNOPOSMIJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)Cl"
},
"smiles": "CCOC(=O)CC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}