Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)N1C(=O)C(=C(O)c2ccc(C(F)(F)F)cc2)c2cc([N+](=O)[O-])ccc21
InChiKey
AYEANKMOBJTXSI-UHFFFAOYSA-N
Route Signature
c430df03981adc66bad4cdbfeaafacd3fb5e79752f68714837aef011a8130a26
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_5725263bdbf17395f78a1e26",
"signature": "c430df03981adc66bad4cdbfeaafacd3fb5e79752f68714837aef011a8130a26",
"contentHash": "67a6da837281faeef741de5792d71998f419380b28fb319e2d610b724b6294d2",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_abc1cb4fef3b8ae1ecb5c8eb",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07097",
"moleculeId": "sa_02ef3f8579243638e850aa89",
"smiles": "CC(=O)N1C(=O)C(=C(O)c2ccc(C(F)(F)F)cc2)c2cc([N+](=O)[O-])ccc21",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_02ef3f8579243638e850aa89",
"inchikey": "AYEANKMOBJTXSI-UHFFFAOYSA-N",
"smiles": "CC(=O)N1C(=O)C(=C(O)c2ccc(C(F)(F)F)cc2)c2cc([N+](=O)[O-])ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16125",
"routeId": "sa_5725263bdbf17395f78a1e26",
"moleculeId": "sa_02ef3f8579243638e850aa89",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_02ef3f8579243638e850aa89",
"inchikey": "AYEANKMOBJTXSI-UHFFFAOYSA-N",
"smiles": "CC(=O)N1C(=O)C(=C(O)c2ccc(C(F)(F)F)cc2)c2cc([N+](=O)[O-])ccc21"
},
"smiles": "CC(=O)N1C(=O)C(=C(O)c2ccc(C(F)(F)F)cc2)c2cc([N+](=O)[O-])ccc21",
"reactionStepId": "sa_891eab4d2d10889ee1d99b4a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06043254;;468820\",\"rsmi\":\"O=[C:8]([OH:9])[c:10]1[cH:11][cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18][cH:19]1.[CH3:1][C:2](=[O:3])[N:4]1[C:5](=[O:6])[CH2:7][c:20]2[cH:21][c:22]([N+:23](=[O:24])[O-:25])[cH:26][cH:27][c:28]21>CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.Cl.F[B-](F)(F)F.On1nnc2ccccc21>[CH3:1][C:2](=[O:3])[N:4]1[C:5](=[O:6])[C:7](=[C:8]([OH:9])[c:10]2[cH:11][cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18][cH:19]2)[c:20]2[cH:21][c:22]([N+:23](=[O:24])[O-:25])[cH:26][cH:27][c:28]21\"},\"mapped_reaction_smiles\":\"O=[C:8]([OH:9])[c:10]1[cH:11][cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18][cH:19]1.[CH3:1][C:2](=[O:3])[N:4]1[C:5](=[O:6])[CH2:7][c:20]2[cH:21][c:22]([N+:23](=[O:24])[O-:25])[cH:26][cH:27][c:28]21>CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.Cl.F[B-](F)(F)F.On1nnc2ccccc21>[CH3:1][C:2](=[O:3])[N:4]1[C:5](=[O:6])[C:7](=[C:8]([OH:9])[c:10]2[cH:11][cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18][cH:19]2)[c:20]2[cH:21][c:22]([N+:23](=[O:24])[O-:25])[cH:26][cH:27][c:28]21\"}",
"reactionStep": {
"id": "sa_891eab4d2d10889ee1d99b4a",
"reactionHash": "1e4e6df7d9e9e1405c690cb00e02b7965d5d7dc5026cb4f8eaa0bfa782b51a11"
},
"children": [
{
"id": "16126",
"routeId": "sa_5725263bdbf17395f78a1e26",
"moleculeId": "sa_968bb29f990f8560609f49cf",
"parentId": "16125",
"isLeaf": false,
"molecule": {
"id": "sa_968bb29f990f8560609f49cf",
"inchikey": "NBFVFIMXPGSTOC-UHFFFAOYSA-N",
"smiles": "CC(=O)N1C(=O)Cc2cc([N+](=O)[O-])ccc21"
},
"smiles": "CC(=O)N1C(=O)Cc2cc([N+](=O)[O-])ccc21",
"reactionStepId": "sa_7ecf8b57db8236ecbd2efa12",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06043254;;468785\",\"rsmi\":\"[CH3:1][C:2](=[O:3])[N:4]1[C:5](=[O:6])[CH2:7][c:8]2[cH:9][cH:10][cH:14][cH:15][c:16]21.O[N+:11](=[O:12])[O-:13]>O=S(=O)(O)O.N>[CH3:1][C:2](=[O:3])[N:4]1[C:5](=[O:6])[CH2:7][c:8]2[cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15][c:16]21\"},\"mapped_reaction_smiles\":\"[CH3:1][C:2](=[O:3])[N:4]1[C:5](=[O:6])[CH2:7][c:8]2[cH:9][cH:10][cH:14][cH:15][c:16]21.O[N+:11](=[O:12])[O-:13]>O=S(=O)(O)O.N>[CH3:1][C:2](=[O:3])[N:4]1[C:5](=[O:6])[CH2:7][c:8]2[cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15][c:16]21\"}",
"reactionStep": {
"id": "sa_7ecf8b57db8236ecbd2efa12",
"reactionHash": "7003e137eb5625ae8809be7157a85e5043bdb515609b0b4496612bcd125d2015"
},
"children": [
{
"id": "16127",
"routeId": "sa_5725263bdbf17395f78a1e26",
"moleculeId": "sa_edac0a7fd043198784a28dd9",
"parentId": "16126",
"isLeaf": true,
"molecule": {
"id": "sa_edac0a7fd043198784a28dd9",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"smiles": "O=[N+]([O-])O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16128",
"routeId": "sa_5725263bdbf17395f78a1e26",
"moleculeId": "sa_646e182cfae97706ce6b13aa",
"parentId": "16126",
"isLeaf": false,
"molecule": {
"id": "sa_646e182cfae97706ce6b13aa",
"inchikey": "NRWLXCRLJQEJHE-UHFFFAOYSA-N",
"smiles": "CC(=O)N1C(=O)Cc2ccccc21"
},
"smiles": "CC(=O)N1C(=O)Cc2ccccc21",
"reactionStepId": "sa_35249daa8fd894a87ad7cccc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06043254;;468783\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH:4]1[C:5](=[O:6])[CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]21>>[CH3:1][C:2](=[O:3])[N:4]1[C:5](=[O:6])[CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]21\"},\"mapped_reaction_smiles\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH:4]1[C:5](=[O:6])[CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]21>>[CH3:1][C:2](=[O:3])[N:4]1[C:5](=[O:6])[CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]21\"}",
"reactionStep": {
"id": "sa_35249daa8fd894a87ad7cccc",
"reactionHash": "93c47e079a1d96d9bbf20e07f5dd1388d02f709156b81f8616f536c5f0cf90d4"
},
"children": [
{
"id": "16129",
"routeId": "sa_5725263bdbf17395f78a1e26",
"moleculeId": "sa_4a6865a174b5e4e0a4cbb8b8",
"parentId": "16128",
"isLeaf": true,
"molecule": {
"id": "sa_4a6865a174b5e4e0a4cbb8b8",
"inchikey": "JYGFTBXVXVMTGB-UHFFFAOYSA-N",
"smiles": "OC1=Nc2ccccc2C1"
},
"smiles": "O=C1Cc2ccccc2N1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16130",
"routeId": "sa_5725263bdbf17395f78a1e26",
"moleculeId": "sa_a7893fcf81826693d9b4bed4",
"parentId": "16128",
"isLeaf": true,
"molecule": {
"id": "sa_a7893fcf81826693d9b4bed4",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"smiles": "CC(=O)OC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "16131",
"routeId": "sa_5725263bdbf17395f78a1e26",
"moleculeId": "sa_e84f4f8a75544a72f4ac15c0",
"parentId": "16125",
"isLeaf": true,
"molecule": {
"id": "sa_e84f4f8a75544a72f4ac15c0",
"inchikey": "SWKPKONEIZGROQ-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(C(F)(F)F)cc1"
},
"smiles": "O=C(O)c1ccc(C(F)(F)F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}