Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=[N+]([O-])c1c(Nc2ccc(I)cc2F)cc(F)cc1OCCC1CCNCC1
InChiKey
FPORCXDIUKDULN-UHFFFAOYSA-N
Route Signature
9035b2e0815b5548ad614b281b91e62037d52d6b9c06e9b3f960239e84be681e
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f17b71ae9e4b46d5aa740c66",
"signature": "9035b2e0815b5548ad614b281b91e62037d52d6b9c06e9b3f960239e84be681e",
"contentHash": "4c3aac8cd7630376ddb8828e8f8cb003a607a89075cac8593a18c628c0d830f1",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_d0fc20ff35aa962f1d896a98",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07921",
"moleculeId": "sa_7e1df5730b39b89f4ff5f760",
"smiles": "O=[N+]([O-])c1c(Nc2ccc(I)cc2F)cc(F)cc1OCCC1CCNCC1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_7e1df5730b39b89f4ff5f760",
"inchikey": "FPORCXDIUKDULN-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(Nc2ccc(I)cc2F)cc(F)cc1OCCC1CCNCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8469",
"routeId": "sa_f17b71ae9e4b46d5aa740c66",
"moleculeId": "sa_7e1df5730b39b89f4ff5f760",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7e1df5730b39b89f4ff5f760",
"inchikey": "FPORCXDIUKDULN-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(Nc2ccc(I)cc2F)cc(F)cc1OCCC1CCNCC1"
},
"smiles": "O=[N+]([O-])c1c(Nc2ccc(I)cc2F)cc(F)cc1OCCC1CCNCC1",
"reactionStepId": "sa_bd427aa007e5578c84b093c6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110071125A1;0239;1029077\",\"rsmi\":\"CC(C)(C)OC(=O)[N:26]1[CH2:25][CH2:24][CH:23]([CH2:22][CH2:21][O:20][c:19]2[c:4]([N+:2](=[O:1])[O-:3])[c:5]([NH:6][c:7]3[c:8]([F:9])[cH:10][c:11]([I:12])[cH:13][cH:14]3)[cH:15][c:16]([F:17])[cH:18]2)[CH2:28][CH2:27]1>CC#N.Cl>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([NH:6][c:7]2[c:8]([F:9])[cH:10][c:11]([I:12])[cH:13][cH:14]2)[cH:15][c:16]([F:17])[cH:18][c:19]1[O:20][CH2:21][CH2:22][CH:23]1[CH2:24][CH2:25][NH:26][CH2:27][CH2:28]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[N:26]1[CH2:25][CH2:24][CH:23]([CH2:22][CH2:21][O:20][c:19]2[c:4]([N+:2](=[O:1])[O-:3])[c:5]([NH:6][c:7]3[c:8]([F:9])[cH:10][c:11]([I:12])[cH:13][cH:14]3)[cH:15][c:16]([F:17])[cH:18]2)[CH2:28][CH2:27]1>CC#N.Cl>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([NH:6][c:7]2[c:8]([F:9])[cH:10][c:11]([I:12])[cH:13][cH:14]2)[cH:15][c:16]([F:17])[cH:18][c:19]1[O:20][CH2:21][CH2:22][CH:23]1[CH2:24][CH2:25][NH:26][CH2:27][CH2:28]1\"}",
"reactionStep": {
"id": "sa_bd427aa007e5578c84b093c6",
"reactionHash": "04eb766d4b21fd219459e512b875665d91e81ca510410561b1d8f1dcc5431868"
},
"children": [
{
"id": "8470",
"routeId": "sa_f17b71ae9e4b46d5aa740c66",
"moleculeId": "sa_da83a48ef256ee3989488a7f",
"parentId": "8469",
"isLeaf": false,
"molecule": {
"id": "sa_da83a48ef256ee3989488a7f",
"inchikey": "UZMCYKDNLYRBPL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(CCOc2cc(F)cc(Nc3ccc(I)cc3F)c2[N+](=O)[O-])CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(CCOc2cc(F)cc(Nc3ccc(I)cc3F)c2[N+](=O)[O-])CC1",
"reactionStepId": "sa_0415bbc01b8ec6e598398f23",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110071125A1;0237;1029076\",\"rsmi\":\"F[c:15]1[c:16]([N+:17](=[O:18])[O-:19])[c:20]([NH:21][c:22]2[c:23]([F:24])[cH:25][c:26]([I:27])[cH:28][cH:29]2)[cH:30][c:31]([F:32])[cH:33]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH2:12][CH2:13][OH:14])[CH2:34][CH2:35]1>CN(C)C=O.[HH].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH2:12][CH2:13][O:14][c:15]2[c:16]([N+:17](=[O:18])[O-:19])[c:20]([NH:21][c:22]3[c:23]([F:24])[cH:25][c:26]([I:27])[cH:28][cH:29]3)[cH:30][c:31]([F:32])[cH:33]2)[CH2:34][CH2:35]1\"},\"mapped_reaction_smiles\":\"F[c:15]1[c:16]([N+:17](=[O:18])[O-:19])[c:20]([NH:21][c:22]2[c:23]([F:24])[cH:25][c:26]([I:27])[cH:28][cH:29]2)[cH:30][c:31]([F:32])[cH:33]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH2:12][CH2:13][OH:14])[CH2:34][CH2:35]1>CN(C)C=O.[HH].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH2:12][CH2:13][O:14][c:15]2[c:16]([N+:17](=[O:18])[O-:19])[c:20]([NH:21][c:22]3[c:23]([F:24])[cH:25][c:26]([I:27])[cH:28][cH:29]3)[cH:30][c:31]([F:32])[cH:33]2)[CH2:34][CH2:35]1\"}",
"reactionStep": {
"id": "sa_0415bbc01b8ec6e598398f23",
"reactionHash": "fc345bd2606cda5abd7452be2fbbd1f8344e4a486bdb98dade8af8a432d84abe"
},
"children": [
{
"id": "8471",
"routeId": "sa_f17b71ae9e4b46d5aa740c66",
"moleculeId": "sa_d98e2248ac842deda2785db3",
"parentId": "8470",
"isLeaf": false,
"molecule": {
"id": "sa_d98e2248ac842deda2785db3",
"inchikey": "DWCAEDPPIODYKL-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(F)cc(F)cc1Nc1ccc(I)cc1F"
},
"smiles": "O=[N+]([O-])c1c(F)cc(F)cc1Nc1ccc(I)cc1F",
"reactionStepId": "sa_6e04fd6c377071a8780989b8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110071125A1;0230;1029074\",\"rsmi\":\"F[c:5]1[c:4]([N+:2](=[O:1])[O-:3])[c:19]([F:20])[cH:18][c:16]([F:17])[cH:15]1.[NH2:6][c:7]1[c:8]([F:9])[cH:10][c:11]([I:12])[cH:13][cH:14]1>C1CCOC1.CC(C)(C)O.[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([NH:6][c:7]2[c:8]([F:9])[cH:10][c:11]([I:12])[cH:13][cH:14]2)[cH:15][c:16]([F:17])[cH:18][c:19]1[F:20]\"},\"mapped_reaction_smiles\":\"F[c:5]1[c:4]([N+:2](=[O:1])[O-:3])[c:19]([F:20])[cH:18][c:16]([F:17])[cH:15]1.[NH2:6][c:7]1[c:8]([F:9])[cH:10][c:11]([I:12])[cH:13][cH:14]1>C1CCOC1.CC(C)(C)O.[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([NH:6][c:7]2[c:8]([F:9])[cH:10][c:11]([I:12])[cH:13][cH:14]2)[cH:15][c:16]([F:17])[cH:18][c:19]1[F:20]\"}",
"reactionStep": {
"id": "sa_6e04fd6c377071a8780989b8",
"reactionHash": "cd824b140e10ac645096da174d5a1f9978e109440ce04cc6271dd126ce5173b8"
},
"children": [
{
"id": "8472",
"routeId": "sa_f17b71ae9e4b46d5aa740c66",
"moleculeId": "sa_3cd0c14d967fa04960ac1db1",
"parentId": "8471",
"isLeaf": true,
"molecule": {
"id": "sa_3cd0c14d967fa04960ac1db1",
"inchikey": "CUMTUBVTKOYYOU-UHFFFAOYSA-N",
"smiles": "Nc1ccc(I)cc1F"
},
"smiles": "Nc1ccc(I)cc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8473",
"routeId": "sa_f17b71ae9e4b46d5aa740c66",
"moleculeId": "sa_88947fec21df3be999ad64e5",
"parentId": "8471",
"isLeaf": true,
"molecule": {
"id": "sa_88947fec21df3be999ad64e5",
"inchikey": "PWRFDGYYJWQIAB-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(F)cc(F)cc1F"
},
"smiles": "O=[N+]([O-])c1c(F)cc(F)cc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8474",
"routeId": "sa_f17b71ae9e4b46d5aa740c66",
"moleculeId": "sa_dfdf26b08b137c275b004198",
"parentId": "8470",
"isLeaf": true,
"molecule": {
"id": "sa_dfdf26b08b137c275b004198",
"inchikey": "YBNJZIDYXCGAPX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(CCO)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(CCO)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}