Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(Cc1ccc(N)cc1)C(=O)OC(C)(C)C
InChiKey
ZXZZEBPOSRKQAU-UHFFFAOYSA-N
Route Signature
8364e14cc313a762622eebe83222dd4a0be2e1da724353ab4501b232ac6cca75
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_8cc0f2ba58cf3be687097523",
"signature": "8364e14cc313a762622eebe83222dd4a0be2e1da724353ab4501b232ac6cca75",
"contentHash": "88bd9b091d14405bfda3557270ad72ee7709a65534919049572cc4c66aa7f0d0",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_120d4a2deb95fdda682c4665",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-04262",
"moleculeId": "sa_bb54986e49416c5855028e08",
"smiles": "CN(Cc1ccc(N)cc1)C(=O)OC(C)(C)C",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_bb54986e49416c5855028e08",
"inchikey": "ZXZZEBPOSRKQAU-UHFFFAOYSA-N",
"smiles": "CN(Cc1ccc(N)cc1)C(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7218",
"routeId": "sa_8cc0f2ba58cf3be687097523",
"moleculeId": "sa_bb54986e49416c5855028e08",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_bb54986e49416c5855028e08",
"inchikey": "ZXZZEBPOSRKQAU-UHFFFAOYSA-N",
"smiles": "CN(Cc1ccc(N)cc1)C(=O)OC(C)(C)C"
},
"smiles": "CN(Cc1ccc(N)cc1)C(=O)OC(C)(C)C",
"reactionStepId": "sa_4ce9b1e2dfaabd64d3378ad7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090318546A1;0128;812187\",\"rsmi\":\"O=[N+:8]([O-])[c:7]1[cH:6][cH:5][c:4]([CH2:3][N:2]([CH3:1])[C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[cH:10][cH:9]1>CCO.[H][H].[Pd]>[CH3:1][N:2]([CH2:3][c:4]1[cH:5][cH:6][c:7]([NH2:8])[cH:9][cH:10]1)[C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17]\"},\"mapped_reaction_smiles\":\"O=[N+:8]([O-])[c:7]1[cH:6][cH:5][c:4]([CH2:3][N:2]([CH3:1])[C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[cH:10][cH:9]1>CCO.[H][H].[Pd]>[CH3:1][N:2]([CH2:3][c:4]1[cH:5][cH:6][c:7]([NH2:8])[cH:9][cH:10]1)[C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17]\"}",
"reactionStep": {
"id": "sa_4ce9b1e2dfaabd64d3378ad7",
"reactionHash": "b8a57445a263017a4b858b29eddb0a3e711d4c7f4be9f1d724e29b7c559d084a"
},
"children": [
{
"id": "7219",
"routeId": "sa_8cc0f2ba58cf3be687097523",
"moleculeId": "sa_a373d1c8858c4752aa064b80",
"parentId": "7218",
"isLeaf": false,
"molecule": {
"id": "sa_a373d1c8858c4752aa064b80",
"inchikey": "QKSNGDCSRYEOCH-UHFFFAOYSA-N",
"smiles": "CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C"
},
"smiles": "CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C",
"reactionStepId": "sa_7e6f2775c66e9d7aa8e7adf5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090318546A1;0127;812186\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19].[CH3:1][NH:2][CH2:3][c:4]1[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][N:2]([CH2:3][c:4]1[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12]1)[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19]\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)O[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19].[CH3:1][NH:2][CH2:3][c:4]1[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][N:2]([CH2:3][c:4]1[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12]1)[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19]\"}",
"reactionStep": {
"id": "sa_7e6f2775c66e9d7aa8e7adf5",
"reactionHash": "6a43db4381177099b5d5de3708beef2baf309c4aa59f686493b08daff60df94e"
},
"children": [
{
"id": "7220",
"routeId": "sa_8cc0f2ba58cf3be687097523",
"moleculeId": "sa_b273d4d4546165bca2b249b5",
"parentId": "7219",
"isLeaf": true,
"molecule": {
"id": "sa_b273d4d4546165bca2b249b5",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7221",
"routeId": "sa_8cc0f2ba58cf3be687097523",
"moleculeId": "sa_2bc6c1612578c9b435e9ce3c",
"parentId": "7219",
"isLeaf": false,
"molecule": {
"id": "sa_2bc6c1612578c9b435e9ce3c",
"inchikey": "JLKRJHPQNYVSGM-UHFFFAOYSA-N",
"smiles": "CNCc1ccc([N+](=O)[O-])cc1"
},
"smiles": "CNCc1ccc([N+](=O)[O-])cc1",
"reactionStepId": "sa_81bd43f594a75ed064a04290",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090318546A1;0126;812185\",\"rsmi\":\"Br[CH2:3][c:4]1[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12]1.[CH3:1][NH2:2]>C1CCOC1.CCN(CC)CC>[CH3:1][NH:2][CH2:3][c:4]1[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"Br[CH2:3][c:4]1[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12]1.[CH3:1][NH2:2]>C1CCOC1.CCN(CC)CC>[CH3:1][NH:2][CH2:3][c:4]1[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_81bd43f594a75ed064a04290",
"reactionHash": "a856c0b713ea4f9f9f7179dc776408481c1e835fa396f7b81b139bfcaa0f705c"
},
"children": [
{
"id": "7222",
"routeId": "sa_8cc0f2ba58cf3be687097523",
"moleculeId": "sa_e00cdbb7fb9d3ecf114a19d3",
"parentId": "7221",
"isLeaf": true,
"molecule": {
"id": "sa_e00cdbb7fb9d3ecf114a19d3",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"smiles": "CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7223",
"routeId": "sa_8cc0f2ba58cf3be687097523",
"moleculeId": "sa_9414c5003f3fbc30aa756d97",
"parentId": "7221",
"isLeaf": true,
"molecule": {
"id": "sa_9414c5003f3fbc30aa756d97",
"inchikey": "VOLRSQPSJGXRNJ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(CBr)cc1"
},
"smiles": "O=[N+]([O-])c1ccc(CBr)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}