Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccccc1Cc1nc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)no1
InChiKey
HLHPXPWSHAUJMQ-UHFFFAOYSA-N
Route Signature
ea29f9e5bd200bb9d8e60884a39f9a457b85e771943aad3c1d8e754e34ec6317
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0cf004b15e7f351298264006",
"signature": "ea29f9e5bd200bb9d8e60884a39f9a457b85e771943aad3c1d8e754e34ec6317",
"contentHash": "06ab12d9f625c71614eef7751b3c46063220b3650c638d48e181b78c1db4774e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_994d2e3598529240f316cf3d",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09575",
"moleculeId": "sa_dc1c8e55b60366719150cbd4",
"smiles": "Cc1ccccc1Cc1nc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)no1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_dc1c8e55b60366719150cbd4",
"inchikey": "HLHPXPWSHAUJMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1Cc1nc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)no1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16623",
"routeId": "sa_0cf004b15e7f351298264006",
"moleculeId": "sa_dc1c8e55b60366719150cbd4",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_dc1c8e55b60366719150cbd4",
"inchikey": "HLHPXPWSHAUJMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1Cc1nc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)no1"
},
"smiles": "Cc1ccccc1Cc1nc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)no1",
"reactionStepId": "sa_92b22ffb7bca064a03c2d084",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09434722B2;1877;1803005\",\"rsmi\":\"CCO[C:8]([c:7]1[n:6][c:5]([CH2:4][c:3]2[c:2]([CH3:1])[cH:28][cH:27][cH:26][cH:25]2)[o:24][n:23]1)=[O:9].[NH2:10][CH2:11][CH2:12][c:13]1[cH:14][nH:15][c:16]2[cH:17][cH:18][c:19]([Cl:20])[cH:21][c:22]12>C1CCOC1.CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.Cl.F[PH](F)(F)(F)(F)F.O.[Na+].O>[CH3:1][c:2]1[c:3]([CH2:4][c:5]2[n:6][c:7]([C:8](=[O:9])[NH:10][CH2:11][CH2:12][c:13]3[cH:14][nH:15][c:16]4[cH:17][cH:18][c:19]([Cl:20])[cH:21][c:22]34)[n:23][o:24]2)[cH:25][cH:26][cH:27][cH:28]1\"},\"mapped_reaction_smiles\":\"CCO[C:8]([c:7]1[n:6][c:5]([CH2:4][c:3]2[c:2]([CH3:1])[cH:28][cH:27][cH:26][cH:25]2)[o:24][n:23]1)=[O:9].[NH2:10][CH2:11][CH2:12][c:13]1[cH:14][nH:15][c:16]2[cH:17][cH:18][c:19]([Cl:20])[cH:21][c:22]12>C1CCOC1.CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.Cl.F[PH](F)(F)(F)(F)F.O.[Na+].O>[CH3:1][c:2]1[c:3]([CH2:4][c:5]2[n:6][c:7]([C:8](=[O:9])[NH:10][CH2:11][CH2:12][c:13]3[cH:14][nH:15][c:16]4[cH:17][cH:18][c:19]([Cl:20])[cH:21][c:22]34)[n:23][o:24]2)[cH:25][cH:26][cH:27][cH:28]1\"}",
"reactionStep": {
"id": "sa_92b22ffb7bca064a03c2d084",
"reactionHash": "7c4e281ce40cadedaa13d1c58b7e5eee4ae5524465d5e55766ce616c547c004a"
},
"children": [
{
"id": "16624",
"routeId": "sa_0cf004b15e7f351298264006",
"moleculeId": "sa_c71c18fc1483b20f8d1de6c8",
"parentId": "16623",
"isLeaf": true,
"molecule": {
"id": "sa_c71c18fc1483b20f8d1de6c8",
"inchikey": "FVQKQPVVCKOWLM-UHFFFAOYSA-N",
"smiles": "NCCc1c[nH]c2ccc(Cl)cc12"
},
"smiles": "NCCc1c[nH]c2ccc(Cl)cc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16625",
"routeId": "sa_0cf004b15e7f351298264006",
"moleculeId": "sa_ef84696fe4d699300dc48698",
"parentId": "16623",
"isLeaf": false,
"molecule": {
"id": "sa_ef84696fe4d699300dc48698",
"inchikey": "ORSWVEHHYCZHPM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1noc(Cc2ccccc2C)n1"
},
"smiles": "CCOC(=O)c1noc(Cc2ccccc2C)n1",
"reactionStepId": "sa_95e77162023d8349b75202fa",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09434722B2;1293;1802866\",\"rsmi\":\"O=[C:9](O)[CH2:10][c:11]1[c:12]([CH3:13])[cH:14][cH:15][cH:16][cH:17]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[N:7][OH:8])[NH2:18]>CCN(C(C)C)C(C)C.CN(C)C=O.ClCCl.O=C(Cl)C(=O)Cl.c1ccncc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][o:8][c:9]([CH2:10][c:11]2[c:12]([CH3:13])[cH:14][cH:15][cH:16][cH:17]2)[n:18]1\"},\"mapped_reaction_smiles\":\"O=[C:9](O)[CH2:10][c:11]1[c:12]([CH3:13])[cH:14][cH:15][cH:16][cH:17]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[N:7][OH:8])[NH2:18]>CCN(C(C)C)C(C)C.CN(C)C=O.ClCCl.O=C(Cl)C(=O)Cl.c1ccncc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][o:8][c:9]([CH2:10][c:11]2[c:12]([CH3:13])[cH:14][cH:15][cH:16][cH:17]2)[n:18]1\"}",
"reactionStep": {
"id": "sa_95e77162023d8349b75202fa",
"reactionHash": "f697293457a2f62fd5fd41b2e1c4ecef19ec05c4e31b9ad3275358389c5c63b2"
},
"children": [
{
"id": "16626",
"routeId": "sa_0cf004b15e7f351298264006",
"moleculeId": "sa_fb822ac2acf03014d08d6648",
"parentId": "16625",
"isLeaf": true,
"molecule": {
"id": "sa_fb822ac2acf03014d08d6648",
"inchikey": "QGYKRMZPOOILBA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=N)NO"
},
"smiles": "CCOC(=O)C(N)=NO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16627",
"routeId": "sa_0cf004b15e7f351298264006",
"moleculeId": "sa_75cdd69b68cfcbb967b3dd2d",
"parentId": "16625",
"isLeaf": true,
"molecule": {
"id": "sa_75cdd69b68cfcbb967b3dd2d",
"inchikey": "RZWGTXHSYZGXKF-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1CC(=O)O"
},
"smiles": "Cc1ccccc1CC(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}