Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=Cc1cccn1-c1cc([N+](=O)[O-])ccc1F
InChiKey
RMGINRGCCGXVHZ-UHFFFAOYSA-N
Route Signature
d0ca26368ed56fff7a44ece70d44a01f571e0f37c4ca619ca8394f7283b12f66
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_2ca7be771f1cc5aad3b93412",
"signature": "d0ca26368ed56fff7a44ece70d44a01f571e0f37c4ca619ca8394f7283b12f66",
"contentHash": "cc4c578bc10342739cdbd814d437fc8706b9e38f10e860a21a609d3357bbf95c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_226566c83e8935bc073b7368",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07553",
"moleculeId": "sa_44dd957d5a5270221a3f5839",
"smiles": "O=Cc1cccn1-c1cc([N+](=O)[O-])ccc1F",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_44dd957d5a5270221a3f5839",
"inchikey": "RMGINRGCCGXVHZ-UHFFFAOYSA-N",
"smiles": "O=Cc1cccn1-c1cc([N+](=O)[O-])ccc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16235",
"routeId": "sa_2ca7be771f1cc5aad3b93412",
"moleculeId": "sa_44dd957d5a5270221a3f5839",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_44dd957d5a5270221a3f5839",
"inchikey": "RMGINRGCCGXVHZ-UHFFFAOYSA-N",
"smiles": "O=Cc1cccn1-c1cc([N+](=O)[O-])ccc1F"
},
"smiles": "O=Cc1cccn1-c1cc([N+](=O)[O-])ccc1F",
"reactionStepId": "sa_863683283558f55e22cb9168",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150376203A1;0295;1808861\",\"rsmi\":\"CN(C)[CH:2]=[O:1].[cH:3]1[cH:4][cH:5][cH:6][n:7]1-[c:8]1[c:9]([F:10])[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17]1>O=P(Cl)(Cl)Cl>[O:1]=[CH:2][c:3]1[cH:4][cH:5][cH:6][n:7]1-[c:8]1[c:9]([F:10])[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17]1\"},\"mapped_reaction_smiles\":\"CN(C)[CH:2]=[O:1].[cH:3]1[cH:4][cH:5][cH:6][n:7]1-[c:8]1[c:9]([F:10])[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17]1>O=P(Cl)(Cl)Cl>[O:1]=[CH:2][c:3]1[cH:4][cH:5][cH:6][n:7]1-[c:8]1[c:9]([F:10])[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17]1\"}",
"reactionStep": {
"id": "sa_863683283558f55e22cb9168",
"reactionHash": "bf4d32fb83fdd3dab60672ac33eb18242c8af91ac26c79d158820e85ff829dd2"
},
"children": [
{
"id": "16236",
"routeId": "sa_2ca7be771f1cc5aad3b93412",
"moleculeId": "sa_a751f03913a8dc84aad25d66",
"parentId": "16235",
"isLeaf": false,
"molecule": {
"id": "sa_a751f03913a8dc84aad25d66",
"inchikey": "QOIPFOMYLGXYDR-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(F)c(-n2cccc2)c1"
},
"smiles": "O=[N+]([O-])c1ccc(F)c(-n2cccc2)c1",
"reactionStepId": "sa_799382db9707ae9e493c5575",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150376203A1;0293;1808860\",\"rsmi\":\"COC1OC(OC)[CH2:11][CH2:10]1.O=[C:8](O)[CH3:9].[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([NH2:7])[c:12]([F:13])[cH:14][cH:15]1>>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6](-[n:7]2[cH:8][cH:9][cH:10][cH:11]2)[c:12]([F:13])[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"COC1OC(OC)[CH2:11][CH2:10]1.O=[C:8](O)[CH3:9].[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([NH2:7])[c:12]([F:13])[cH:14][cH:15]1>>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6](-[n:7]2[cH:8][cH:9][cH:10][cH:11]2)[c:12]([F:13])[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_799382db9707ae9e493c5575",
"reactionHash": "e4c57bbc1ef458bfaf8467d7a1da4e7a560608e2eac1be624ece17f7511049d2"
},
"children": [
{
"id": "16237",
"routeId": "sa_2ca7be771f1cc5aad3b93412",
"moleculeId": "sa_82c8fc97524a7e97d97a27a3",
"parentId": "16236",
"isLeaf": true,
"molecule": {
"id": "sa_82c8fc97524a7e97d97a27a3",
"inchikey": "GFISDBXSWQMOND-UHFFFAOYSA-N",
"smiles": "COC1CCC(OC)O1"
},
"smiles": "COC1CCC(OC)O1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16238",
"routeId": "sa_2ca7be771f1cc5aad3b93412",
"moleculeId": "sa_d299d164c594773fcf733dca",
"parentId": "16236",
"isLeaf": true,
"molecule": {
"id": "sa_d299d164c594773fcf733dca",
"inchikey": "KJVBJICWGQIMOZ-UHFFFAOYSA-N",
"smiles": "Nc1cc([N+](=O)[O-])ccc1F"
},
"smiles": "Nc1cc([N+](=O)[O-])ccc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16239",
"routeId": "sa_2ca7be771f1cc5aad3b93412",
"moleculeId": "sa_f1a25cbb2070f020dbe1fb4a",
"parentId": "16236",
"isLeaf": true,
"molecule": {
"id": "sa_f1a25cbb2070f020dbe1fb4a",
"inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-N",
"smiles": "CC(=O)O"
},
"smiles": "CC(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16240",
"routeId": "sa_2ca7be771f1cc5aad3b93412",
"moleculeId": "sa_e0b5e93d36242e79e81ef68c",
"parentId": "16235",
"isLeaf": true,
"molecule": {
"id": "sa_e0b5e93d36242e79e81ef68c",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"smiles": "CN(C)C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}