Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NCc1cn(CCON2C(=O)c3ccccc3C2=O)nn1
InChiKey
RKSPDPFYBMCQQU-UHFFFAOYSA-N
Route Signature
1aca3308192685bfa6a323fdd801904f024c4a3b72e46103beeddc15c2ae62be
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_7fe2d5e4c59f8eaa34e15bac",
"signature": "1aca3308192685bfa6a323fdd801904f024c4a3b72e46103beeddc15c2ae62be",
"contentHash": "fe9034fb8df81b1d712923696594fa711d32c3b5ad9eeb9c0f36eabeca40a825",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_82e7d25610fbd22c3706ad0b",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06883",
"moleculeId": "sa_466b9a07939a3330d00ad68c",
"smiles": "CC(C)(C)OC(=O)NCc1cn(CCON2C(=O)c3ccccc3C2=O)nn1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_466b9a07939a3330d00ad68c",
"inchikey": "RKSPDPFYBMCQQU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCc1cn(CCON2C(=O)c3ccccc3C2=O)nn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8161",
"routeId": "sa_7fe2d5e4c59f8eaa34e15bac",
"moleculeId": "sa_466b9a07939a3330d00ad68c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_466b9a07939a3330d00ad68c",
"inchikey": "RKSPDPFYBMCQQU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCc1cn(CCON2C(=O)c3ccccc3C2=O)nn1"
},
"smiles": "CC(C)(C)OC(=O)NCc1cn(CCON2C(=O)c3ccccc3C2=O)nn1",
"reactionStepId": "sa_347d7b0b3255fd63f4fa2510",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120238488A1;0495;1272097\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][C:10]#[CH:11].[N:12]([CH2:13][CH2:14][O:15][N:16]1[C:17](=[O:18])[c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]2[C:25]1=[O:26])=[N+:27]=[N-:28]>CC(C)(C)O.ClCCl.O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=S(=O)(O)O.[Cu+2].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][c:10]1[cH:11][n:12]([CH2:13][CH2:14][O:15][N:16]2[C:17](=[O:18])[c:19]3[cH:20][cH:21][cH:22][cH:23][c:24]3[C:25]2=[O:26])[n:27][n:28]1\"},\"mapped_reaction_smiles\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][C:10]#[CH:11].[N:12]([CH2:13][CH2:14][O:15][N:16]1[C:17](=[O:18])[c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]2[C:25]1=[O:26])=[N+:27]=[N-:28]>CC(C)(C)O.ClCCl.O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=S(=O)(O)O.[Cu+2].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][c:10]1[cH:11][n:12]([CH2:13][CH2:14][O:15][N:16]2[C:17](=[O:18])[c:19]3[cH:20][cH:21][cH:22][cH:23][c:24]3[C:25]2=[O:26])[n:27][n:28]1\"}",
"reactionStep": {
"id": "sa_347d7b0b3255fd63f4fa2510",
"reactionHash": "9943a76c81b3da7857443e272ae8e60c83b7e5b80bd91abc62ae60d3764a18a4"
},
"children": [
{
"id": "8162",
"routeId": "sa_7fe2d5e4c59f8eaa34e15bac",
"moleculeId": "sa_71b2215837d5cfc5fcd1b187",
"parentId": "8161",
"isLeaf": true,
"molecule": {
"id": "sa_71b2215837d5cfc5fcd1b187",
"inchikey": "DSPYCWLYGXGJNJ-UHFFFAOYSA-N",
"smiles": "C#CCN=C(O)OC(C)(C)C"
},
"smiles": "C#CCNC(=O)OC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8163",
"routeId": "sa_7fe2d5e4c59f8eaa34e15bac",
"moleculeId": "sa_b6e5e165c935b033bd4c8b05",
"parentId": "8161",
"isLeaf": false,
"molecule": {
"id": "sa_b6e5e165c935b033bd4c8b05",
"inchikey": "KDQWYJFXPDYDJU-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NCCON1C(=O)c2ccccc2C1=O"
},
"smiles": "[N-]=[N+]=NCCON1C(=O)c2ccccc2C1=O",
"reactionStepId": "sa_0cc3c2b9820e4d53722868f7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120238488A1;0494;1272096\",\"rsmi\":\"Cl[CH2:4][CH2:5][O:6][N:7]1[C:8](=[O:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[C:16]1=[O:17].[N-:1]=[N+:2]=[N-:3]>CN(C)C=O.ClC(Cl)Cl.O.[Na+]>[N-:1]=[N+:2]=[N:3][CH2:4][CH2:5][O:6][N:7]1[C:8](=[O:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[C:16]1=[O:17]\"},\"mapped_reaction_smiles\":\"Cl[CH2:4][CH2:5][O:6][N:7]1[C:8](=[O:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[C:16]1=[O:17].[N-:1]=[N+:2]=[N-:3]>CN(C)C=O.ClC(Cl)Cl.O.[Na+]>[N-:1]=[N+:2]=[N:3][CH2:4][CH2:5][O:6][N:7]1[C:8](=[O:9])[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[C:16]1=[O:17]\"}",
"reactionStep": {
"id": "sa_0cc3c2b9820e4d53722868f7",
"reactionHash": "6909de119becaa12839df33406175a4a2e54d436f98744359e8e5d6c2f00a8ee"
},
"children": [
{
"id": "8164",
"routeId": "sa_7fe2d5e4c59f8eaa34e15bac",
"moleculeId": "sa_a5861246eaf34149085aa73a",
"parentId": "8163",
"isLeaf": false,
"molecule": {
"id": "sa_a5861246eaf34149085aa73a",
"inchikey": "CTNMDXWOILMHMD-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2C(=O)N1OCCCl"
},
"smiles": "O=C1c2ccccc2C(=O)N1OCCCl",
"reactionStepId": "sa_23d3275dae28c253a77e28fc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120238488A1;0493;1272095\",\"rsmi\":\"Br[CH2:13][CH2:14][Cl:15].[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[N:11]1[OH:12]>CN(C)C=O>[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[N:11]1[O:12][CH2:13][CH2:14][Cl:15]\"},\"mapped_reaction_smiles\":\"Br[CH2:13][CH2:14][Cl:15].[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[N:11]1[OH:12]>CN(C)C=O>[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[N:11]1[O:12][CH2:13][CH2:14][Cl:15]\"}",
"reactionStep": {
"id": "sa_23d3275dae28c253a77e28fc",
"reactionHash": "c17c06811d1945925a1f9c4664e23dec07b0c67274fd14550b490c56ed16dd2f"
},
"children": [
{
"id": "8165",
"routeId": "sa_7fe2d5e4c59f8eaa34e15bac",
"moleculeId": "sa_4dd6a5681768514877004f98",
"parentId": "8164",
"isLeaf": true,
"molecule": {
"id": "sa_4dd6a5681768514877004f98",
"inchikey": "CFMZSMGAMPBRBE-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2C(=O)N1O"
},
"smiles": "O=C1c2ccccc2C(=O)N1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8166",
"routeId": "sa_7fe2d5e4c59f8eaa34e15bac",
"moleculeId": "sa_002151d12995d88592582dd9",
"parentId": "8164",
"isLeaf": true,
"molecule": {
"id": "sa_002151d12995d88592582dd9",
"inchikey": "IBYHHJPAARCAIE-UHFFFAOYSA-N",
"smiles": "ClCCBr"
},
"smiles": "ClCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8167",
"routeId": "sa_7fe2d5e4c59f8eaa34e15bac",
"moleculeId": "sa_50a8f83dd89c267fbada1205",
"parentId": "8163",
"isLeaf": true,
"molecule": {
"id": "sa_50a8f83dd89c267fbada1205",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"smiles": "[N-]=[N+]=[N-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}