Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccn2cc(CO[Si](C)(C)C(C)(C)C)[nH]c(=O)c12
InChiKey
JNNYMIDSFGQLGL-UHFFFAOYSA-N
Route Signature
566813f3093d533c96e6a389ce678515ef94ffe57ed63369b55933e9e1f2eac6
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f0630add6ad7b4df67cec56c",
"signature": "566813f3093d533c96e6a389ce678515ef94ffe57ed63369b55933e9e1f2eac6",
"contentHash": "f6b68d5d3d27640a37829cff976abf880a157d816ff2d1878830b482e7a51d45",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_79f1bdde8a74509143b9582a",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08222",
"moleculeId": "sa_3821ef7b3e27df240c90b5a0",
"smiles": "Cc1ccn2cc(CO[Si](C)(C)C(C)(C)C)[nH]c(=O)c12",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_3821ef7b3e27df240c90b5a0",
"inchikey": "JNNYMIDSFGQLGL-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(CO[Si](C)(C)C(C)(C)C)[nH]c(=O)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16391",
"routeId": "sa_f0630add6ad7b4df67cec56c",
"moleculeId": "sa_3821ef7b3e27df240c90b5a0",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_3821ef7b3e27df240c90b5a0",
"inchikey": "JNNYMIDSFGQLGL-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(CO[Si](C)(C)C(C)(C)C)[nH]c(=O)c12"
},
"smiles": "Cc1ccn2cc(CO[Si](C)(C)C(C)(C)C)[nH]c(=O)c12",
"reactionStepId": "sa_10d57943d1d1025b050de28b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150307520A1;0348;1777648\",\"rsmi\":\"Cl[Si:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[CH3:16].[CH3:1][c:2]1[c:3]2[c:4](=[O:5])[nH:6][c:7]([CH2:8][OH:9])[cH:17][n:18]2[cH:19][cH:20]1>C1CCOC1.[HH].[Na+]>[CH3:1][c:2]1[c:3]2[c:4](=[O:5])[nH:6][c:7]([CH2:8][O:9][Si:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][n:18]2[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"Cl[Si:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[CH3:16].[CH3:1][c:2]1[c:3]2[c:4](=[O:5])[nH:6][c:7]([CH2:8][OH:9])[cH:17][n:18]2[cH:19][cH:20]1>C1CCOC1.[HH].[Na+]>[CH3:1][c:2]1[c:3]2[c:4](=[O:5])[nH:6][c:7]([CH2:8][O:9][Si:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][n:18]2[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_10d57943d1d1025b050de28b",
"reactionHash": "4cdd3e59e8d311f5d33e491ad644700ca161f072987f8a1ca53c664b855e397f"
},
"children": [
{
"id": "16392",
"routeId": "sa_f0630add6ad7b4df67cec56c",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "16391",
"isLeaf": true,
"molecule": {
"id": "sa_1785e67b778eb91f7e04c15a",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"smiles": "CC(C)(C)[Si](C)(C)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16393",
"routeId": "sa_f0630add6ad7b4df67cec56c",
"moleculeId": "sa_fc3c98a19793478f40b0399d",
"parentId": "16391",
"isLeaf": false,
"molecule": {
"id": "sa_fc3c98a19793478f40b0399d",
"inchikey": "ZKKJJEGRDAAICB-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(CO)[nH]c(=O)c12"
},
"smiles": "Cc1ccn2cc(CO)[nH]c(=O)c12",
"reactionStepId": "sa_7f9b48bafb15264899bd493a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150307520A1;0346;1777647\",\"rsmi\":\"CCO[C:8]([c:7]1[nH:6][c:4](=[O:5])[c:3]2[c:2]([CH3:1])[cH:13][cH:12][n:11]2[cH:10]1)=[O:9]>B.C1CCOC1.C1CCOC1.CCOC(C)=O.O.O.Cl.[Na+]>[CH3:1][c:2]1[c:3]2[c:4](=[O:5])[nH:6][c:7]([CH2:8][OH:9])[cH:10][n:11]2[cH:12][cH:13]1\"},\"mapped_reaction_smiles\":\"CCO[C:8]([c:7]1[nH:6][c:4](=[O:5])[c:3]2[c:2]([CH3:1])[cH:13][cH:12][n:11]2[cH:10]1)=[O:9]>B.C1CCOC1.C1CCOC1.CCOC(C)=O.O.O.Cl.[Na+]>[CH3:1][c:2]1[c:3]2[c:4](=[O:5])[nH:6][c:7]([CH2:8][OH:9])[cH:10][n:11]2[cH:12][cH:13]1\"}",
"reactionStep": {
"id": "sa_7f9b48bafb15264899bd493a",
"reactionHash": "d66f908090d31d2a2211317c8990b5445587cf39cfb2ef925bb96d1f7654ea53"
},
"children": [
{
"id": "16394",
"routeId": "sa_f0630add6ad7b4df67cec56c",
"moleculeId": "sa_b8cf841ebdbe5d82b03169c4",
"parentId": "16393",
"isLeaf": true,
"molecule": {
"id": "sa_b8cf841ebdbe5d82b03169c4",
"inchikey": "IIHICPRHXPAIJV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cn2ccc(C)c2c(=O)[nH]1"
},
"smiles": "CCOC(=O)c1cn2ccc(C)c2c(=O)[nH]1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}