Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1cccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChiKey
VPKCKVSYSOQSPJ-UHFFFAOYSA-N
Route Signature
62eee59df2d6738d587e7a3f3998b073783dadafaeb2f2fcf3e2fd64faf9268a
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_c5cf034949ab29c9d7898909",
"signature": "62eee59df2d6738d587e7a3f3998b073783dadafaeb2f2fcf3e2fd64faf9268a",
"contentHash": "ca21631f3e02e03968faafed93ed521be37959f762ce3e9dc2eea0bab2a7381c",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_8963aa2c6adabae42dee9937",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-09767",
"moleculeId": "sa_e58f3da3d59ed3fab06219e7",
"smiles": "CC(=O)Nc1cccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_e58f3da3d59ed3fab06219e7",
"inchikey": "VPKCKVSYSOQSPJ-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "3361",
"routeId": "sa_c5cf034949ab29c9d7898909",
"moleculeId": "sa_e58f3da3d59ed3fab06219e7",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e58f3da3d59ed3fab06219e7",
"inchikey": "VPKCKVSYSOQSPJ-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1"
},
"smiles": "CC(=O)Nc1cccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1",
"reactionStepId": "sa_64c34392dbc5c61d4ee7188a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150344433A1;0385;1793835\",\"rsmi\":\"O[C:12]([CH2:11][O:10][c:9]1[cH:8][cH:7][cH:6][c:5]([NH:4][C:2]([CH3:1])=[O:3])[cH:29]1)=[O:13].[NH2:14][CH2:15][CH:16]([OH:17])[CH2:18][N:19]1[CH2:20][CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][c:27]2[CH2:28]1>CN(C)C(On1nnc2cccnc21)=[N+](C)C.ClCCl.F[PH](F)(F)(F)(F)F>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][cH:7][cH:8][c:9]([O:10][CH2:11][C:12](=[O:13])[NH:14][CH2:15][CH:16]([OH:17])[CH2:18][N:19]2[CH2:20][CH2:21][c:22]3[cH:23][cH:24][cH:25][cH:26][c:27]3[CH2:28]2)[cH:29]1\"},\"mapped_reaction_smiles\":\"O[C:12]([CH2:11][O:10][c:9]1[cH:8][cH:7][cH:6][c:5]([NH:4][C:2]([CH3:1])=[O:3])[cH:29]1)=[O:13].[NH2:14][CH2:15][CH:16]([OH:17])[CH2:18][N:19]1[CH2:20][CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][c:27]2[CH2:28]1>CN(C)C(On1nnc2cccnc21)=[N+](C)C.ClCCl.F[PH](F)(F)(F)(F)F>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][cH:7][cH:8][c:9]([O:10][CH2:11][C:12](=[O:13])[NH:14][CH2:15][CH:16]([OH:17])[CH2:18][N:19]2[CH2:20][CH2:21][c:22]3[cH:23][cH:24][cH:25][cH:26][c:27]3[CH2:28]2)[cH:29]1\"}",
"reactionStep": {
"id": "sa_64c34392dbc5c61d4ee7188a",
"reactionHash": "9dcf906bbb8d5dfc7e389ba490841410ef52d915d03159f2de054f4db64bc522"
},
"children": [
{
"id": "3362",
"routeId": "sa_c5cf034949ab29c9d7898909",
"moleculeId": "sa_a50309d6904a4a77cedba6e6",
"parentId": "3361",
"isLeaf": false,
"molecule": {
"id": "sa_a50309d6904a4a77cedba6e6",
"inchikey": "ANQDHBLMWSDQBV-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(OCC(=O)O)c1"
},
"smiles": "CC(=O)Nc1cccc(OCC(=O)O)c1",
"reactionStepId": "sa_85d37735b999e08a5cc27990",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150344433A1;0383;1793834\",\"rsmi\":\"CC[O:14][C:12]([CH2:11]Br)=[O:13].[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][cH:7][cH:8][c:9]([OH:10])[cH:15]1>CC#N.CCO.Cl.O.O=C(O)O.[K+].[K+].[Na+].O>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][cH:7][cH:8][c:9]([O:10][CH2:11][C:12](=[O:13])[OH:14])[cH:15]1\"},\"mapped_reaction_smiles\":\"CC[O:14][C:12]([CH2:11]Br)=[O:13].[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][cH:7][cH:8][c:9]([OH:10])[cH:15]1>CC#N.CCO.Cl.O.O=C(O)O.[K+].[K+].[Na+].O>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][cH:7][cH:8][c:9]([O:10][CH2:11][C:12](=[O:13])[OH:14])[cH:15]1\"}",
"reactionStep": {
"id": "sa_85d37735b999e08a5cc27990",
"reactionHash": "bea671c2022a8f015b6531b6a6bb01f7f9fa082eb69633cc6e334f72ad82eccf"
},
"children": [
{
"id": "3363",
"routeId": "sa_c5cf034949ab29c9d7898909",
"moleculeId": "sa_6170bddd2f4a4137325c4a17",
"parentId": "3362",
"isLeaf": true,
"molecule": {
"id": "sa_6170bddd2f4a4137325c4a17",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"smiles": "CCOC(=O)CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3364",
"routeId": "sa_c5cf034949ab29c9d7898909",
"moleculeId": "sa_9fb79b23e1f156882a454772",
"parentId": "3362",
"isLeaf": true,
"molecule": {
"id": "sa_9fb79b23e1f156882a454772",
"inchikey": "QLNWXBAGRTUKKI-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(O)c1"
},
"smiles": "CC(=O)Nc1cccc(O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3365",
"routeId": "sa_c5cf034949ab29c9d7898909",
"moleculeId": "sa_9ba14974a9a662b284a2613d",
"parentId": "3361",
"isLeaf": false,
"molecule": {
"id": "sa_9ba14974a9a662b284a2613d",
"inchikey": "BYWDGTKESWRSML-UHFFFAOYSA-N",
"smiles": "NCC(O)CN1CCc2ccccc2C1"
},
"smiles": "NCC(O)CN1CCc2ccccc2C1",
"reactionStepId": "sa_bc51c4e61278cc54b5bdc2b9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150344433A1;0281;1793795\",\"rsmi\":\"[CH2:2]1[CH:3]([CH2:5][N:6]2[CH2:7][CH2:8][c:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[CH2:15]2)[O:4]1.[NH3:1]>CCO>[NH2:1][CH2:2][CH:3]([OH:4])[CH2:5][N:6]1[CH2:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[CH2:15]1\"},\"mapped_reaction_smiles\":\"[CH2:2]1[CH:3]([CH2:5][N:6]2[CH2:7][CH2:8][c:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[CH2:15]2)[O:4]1.[NH3:1]>CCO>[NH2:1][CH2:2][CH:3]([OH:4])[CH2:5][N:6]1[CH2:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[CH2:15]1\"}",
"reactionStep": {
"id": "sa_bc51c4e61278cc54b5bdc2b9",
"reactionHash": "4d5d76842856a005936db531ed5f6c6ea628f5fa3ebed7fde0c150a722507f4b"
},
"children": [
{
"id": "3366",
"routeId": "sa_c5cf034949ab29c9d7898909",
"moleculeId": "sa_10168cfbb03a1050daed4302",
"parentId": "3365",
"isLeaf": true,
"molecule": {
"id": "sa_10168cfbb03a1050daed4302",
"inchikey": "OBDIDGKANKNXDV-UHFFFAOYSA-N",
"smiles": "c1ccc2c(c1)CCN(CC1CO1)C2"
},
"smiles": "c1ccc2c(c1)CCN(CC1CO1)C2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3367",
"routeId": "sa_c5cf034949ab29c9d7898909",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "3365",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}