Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(Br)oc1C(=O)NCc1ccccc1
InChiKey
RIUZAWKIAJCXTF-UHFFFAOYSA-N
Route Signature
bf9b393f5139a2784ee984dcfa4f5fdfd16829aae8dc12188ddf3d5792f2fe3a
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_4bf61198f665f6f98f718c22",
"signature": "bf9b393f5139a2784ee984dcfa4f5fdfd16829aae8dc12188ddf3d5792f2fe3a",
"contentHash": "6cea7ca7c4ef0c8635f95e10a7f505542329a11b65f95510b18e2f52706f702a",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_2f60fba5d8357761ae2a550e",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08491",
"moleculeId": "sa_36f998df30ade0b7737ad94c",
"smiles": "Cc1cc(Br)oc1C(=O)NCc1ccccc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_36f998df30ade0b7737ad94c",
"inchikey": "RIUZAWKIAJCXTF-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)oc1C(=O)NCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8592",
"routeId": "sa_4bf61198f665f6f98f718c22",
"moleculeId": "sa_36f998df30ade0b7737ad94c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_36f998df30ade0b7737ad94c",
"inchikey": "RIUZAWKIAJCXTF-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)oc1C(=O)NCc1ccccc1"
},
"smiles": "Cc1cc(Br)oc1C(=O)NCc1ccccc1",
"reactionStepId": "sa_b71aebc47340b9c0f0956e80",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140024583A1;0297;1475689\",\"rsmi\":\"O=C1CCC(=O)N1[Br:16].[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[o:14][cH:15][cH:17]1>CC#N>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[o:14][c:15]([Br:16])[cH:17]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:16].[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[o:14][cH:15][cH:17]1>CC#N>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[o:14][c:15]([Br:16])[cH:17]1\"}",
"reactionStep": {
"id": "sa_b71aebc47340b9c0f0956e80",
"reactionHash": "b244aad5562d2aa53d3b0cc20a7569f7348e2ace22840064b448eacff9f23bcd"
},
"children": [
{
"id": "8593",
"routeId": "sa_4bf61198f665f6f98f718c22",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "8592",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8594",
"routeId": "sa_4bf61198f665f6f98f718c22",
"moleculeId": "sa_45fb3fd092c98ed6f4631237",
"parentId": "8592",
"isLeaf": false,
"molecule": {
"id": "sa_45fb3fd092c98ed6f4631237",
"inchikey": "RTHZTQTZYJGDDM-UHFFFAOYSA-N",
"smiles": "Cc1ccoc1C(=O)NCc1ccccc1"
},
"smiles": "Cc1ccoc1C(=O)NCc1ccccc1",
"reactionStepId": "sa_70c92991080f61c894a46222",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140024583A1;0293;1475685\",\"rsmi\":\"O[C:4]([c:3]1[c:2]([CH3:1])[cH:16][cH:15][o:14]1)=[O:5].[NH2:6][CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.Cl.On1nnc2ccccc21>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[o:14][cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"O[C:4]([c:3]1[c:2]([CH3:1])[cH:16][cH:15][o:14]1)=[O:5].[NH2:6][CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.Cl.On1nnc2ccccc21>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[o:14][cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_70c92991080f61c894a46222",
"reactionHash": "fcfd947305d3d532a291739a6e6a336fa97fc8d6aa18ddfccb195795a4d1b133"
},
"children": [
{
"id": "8595",
"routeId": "sa_4bf61198f665f6f98f718c22",
"moleculeId": "sa_38b914da3abbfd76cef694e9",
"parentId": "8594",
"isLeaf": true,
"molecule": {
"id": "sa_38b914da3abbfd76cef694e9",
"inchikey": "BNYIQEFWGSXIKQ-UHFFFAOYSA-N",
"smiles": "Cc1ccoc1C(=O)O"
},
"smiles": "Cc1ccoc1C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8596",
"routeId": "sa_4bf61198f665f6f98f718c22",
"moleculeId": "sa_6b16c9b5e9c18df10e07c892",
"parentId": "8594",
"isLeaf": true,
"molecule": {
"id": "sa_6b16c9b5e9c18df10e07c892",
"inchikey": "WGQKYBSKWIADBV-UHFFFAOYSA-N",
"smiles": "NCc1ccccc1"
},
"smiles": "NCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}