Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CNc1cc(-n2ccnc2)c(F)cc1[N+](=O)[O-]
InChiKey
RZDKBTGXRSGGBD-UHFFFAOYSA-N
Route Signature
1e40e57552d968c6fbec26b6a79bffdf62e70e8b15f48eb6c134b68d8ca84209
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_2bb099835dc56e9905a6d6f2",
"signature": "1e40e57552d968c6fbec26b6a79bffdf62e70e8b15f48eb6c134b68d8ca84209",
"contentHash": "1f825db6e88d1d1314fa04e9f2de70c2053caf5bdb418fe8b049f067b190aa16",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_70d47fe10c6c6fb3bf0ed256",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08349",
"moleculeId": "sa_18740bcc8bc04c8ed70ae481",
"smiles": "CCOC(=O)CNc1cc(-n2ccnc2)c(F)cc1[N+](=O)[O-]",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_18740bcc8bc04c8ed70ae481",
"inchikey": "RZDKBTGXRSGGBD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CNc1cc(-n2ccnc2)c(F)cc1[N+](=O)[O-]"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8567",
"routeId": "sa_2bb099835dc56e9905a6d6f2",
"moleculeId": "sa_18740bcc8bc04c8ed70ae481",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_18740bcc8bc04c8ed70ae481",
"inchikey": "RZDKBTGXRSGGBD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CNc1cc(-n2ccnc2)c(F)cc1[N+](=O)[O-]"
},
"smiles": "CCOC(=O)CNc1cc(-n2ccnc2)c(F)cc1[N+](=O)[O-]",
"reactionStepId": "sa_acd641ceba0382712c05a57f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06096743;;479304\",\"rsmi\":\"F[c:16]1[c:14]([F:15])[cH:13][c:9]([N+:10](=[O:11])[O-:12])[c:8]([NH:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:22]1.[nH:17]1[cH:18][cH:19][n:20][cH:21]1>CS(C)=O.c1ccncc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][NH:7][c:8]1[c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]([F:15])[c:16](-[n:17]2[cH:18][cH:19][n:20][cH:21]2)[cH:22]1\"},\"mapped_reaction_smiles\":\"F[c:16]1[c:14]([F:15])[cH:13][c:9]([N+:10](=[O:11])[O-:12])[c:8]([NH:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:22]1.[nH:17]1[cH:18][cH:19][n:20][cH:21]1>CS(C)=O.c1ccncc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][NH:7][c:8]1[c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]([F:15])[c:16](-[n:17]2[cH:18][cH:19][n:20][cH:21]2)[cH:22]1\"}",
"reactionStep": {
"id": "sa_acd641ceba0382712c05a57f",
"reactionHash": "50a72e116d20aa9ceb08dd1b044dd660bdf4fa336eefb1ae5c8e0d9cc2f81313"
},
"children": [
{
"id": "8568",
"routeId": "sa_2bb099835dc56e9905a6d6f2",
"moleculeId": "sa_f948e0d662717daf21e5a2ba",
"parentId": "8567",
"isLeaf": false,
"molecule": {
"id": "sa_f948e0d662717daf21e5a2ba",
"inchikey": "PNKUHRGQCGTIFF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CNc1cc(F)c(F)cc1[N+](=O)[O-]"
},
"smiles": "CCOC(=O)CNc1cc(F)c(F)cc1[N+](=O)[O-]",
"reactionStepId": "sa_bbc4b01acec619808e3d35ef",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06096743;;479303\",\"rsmi\":\"F[c:8]1[c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]([F:15])[c:16]([F:17])[cH:18]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][NH2:7]>C1CCOC1.CCN(CC)CC.CN(C)C=O.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][NH:7][c:8]1[c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]([F:15])[c:16]([F:17])[cH:18]1\"},\"mapped_reaction_smiles\":\"F[c:8]1[c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]([F:15])[c:16]([F:17])[cH:18]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][NH2:7]>C1CCOC1.CCN(CC)CC.CN(C)C=O.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][NH:7][c:8]1[c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]([F:15])[c:16]([F:17])[cH:18]1\"}",
"reactionStep": {
"id": "sa_bbc4b01acec619808e3d35ef",
"reactionHash": "b5fd25387d1f95618bae0a36548d167b292ec69399f728e05c90854da5dd9b31"
},
"children": [
{
"id": "8569",
"routeId": "sa_2bb099835dc56e9905a6d6f2",
"moleculeId": "sa_5da542da814f200bfe883593",
"parentId": "8568",
"isLeaf": true,
"molecule": {
"id": "sa_5da542da814f200bfe883593",
"inchikey": "NTNZTEQNFHNYBC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CN"
},
"smiles": "CCOC(=O)CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8570",
"routeId": "sa_2bb099835dc56e9905a6d6f2",
"moleculeId": "sa_fadc0d9ef69de1d7a7b56b6e",
"parentId": "8568",
"isLeaf": true,
"molecule": {
"id": "sa_fadc0d9ef69de1d7a7b56b6e",
"inchikey": "ROJNMGYMBLNTPK-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(F)c(F)cc1F"
},
"smiles": "O=[N+]([O-])c1cc(F)c(F)cc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8571",
"routeId": "sa_2bb099835dc56e9905a6d6f2",
"moleculeId": "sa_ffc04f7a423b1508a254eb43",
"parentId": "8567",
"isLeaf": true,
"molecule": {
"id": "sa_ffc04f7a423b1508a254eb43",
"inchikey": "RAXXELZNTBOGNW-UHFFFAOYSA-N",
"smiles": "c1c[nH]cn1"
},
"smiles": "c1c[nH]cn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}