Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Clc1cccc(Cl)c1Cc1nc2c(Cl)ncnc2[nH]1
InChiKey
PDKYYAYFASOGBL-UHFFFAOYSA-N
Route Signature
36d1f35e495ed5b367beb20c1a95b81f9e3626574c2c7af21c927c84cbc2dd15
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_2af3ca92385887307fd1a0d8",
"signature": "36d1f35e495ed5b367beb20c1a95b81f9e3626574c2c7af21c927c84cbc2dd15",
"contentHash": "bcfcb3f0f51571444ad0c88b80746cfabcca8927da81b068e9db28eca6f78320",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_0e98d651cbe2106cf3e1b560",
"benchmarkSetId": "7390a9c2522b1c81605e80a42a8de7c7ad9a5797d028633b54904bc78f091bb8",
"targetId": "n5-09425",
"moleculeId": "sa_a9267700c6d825e5a05b44b2",
"smiles": "Clc1cccc(Cl)c1Cc1nc2c(Cl)ncnc2[nH]1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_a9267700c6d825e5a05b44b2",
"inchikey": "PDKYYAYFASOGBL-UHFFFAOYSA-N",
"smiles": "Clc1cccc(Cl)c1Cc1nc2c(Cl)ncnc2[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "3300",
"routeId": "sa_2af3ca92385887307fd1a0d8",
"moleculeId": "sa_a9267700c6d825e5a05b44b2",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a9267700c6d825e5a05b44b2",
"inchikey": "PDKYYAYFASOGBL-UHFFFAOYSA-N",
"smiles": "Clc1cccc(Cl)c1Cc1nc2c(Cl)ncnc2[nH]1"
},
"smiles": "Clc1cccc(Cl)c1Cc1nc2c(Cl)ncnc2[nH]1",
"reactionStepId": "sa_8c0c1ec575c3c9343572a7c1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140107098A1;0221;1513136\",\"rsmi\":\"O=[CH:10][CH2:9][c:8]1[c:2]([Cl:1])[cH:3][cH:4][cH:5][c:6]1[Cl:7].[NH2:11][c:12]1[c:13]([Cl:14])[n:15][cH:16][n:17][c:18]1[NH2:19]>C1COCCO1>[Cl:1][c:2]1[cH:3][cH:4][cH:5][c:6]([Cl:7])[c:8]1[CH2:9][c:10]1[n:11][c:12]2[c:13]([Cl:14])[n:15][cH:16][n:17][c:18]2[nH:19]1\"},\"mapped_reaction_smiles\":\"O=[CH:10][CH2:9][c:8]1[c:2]([Cl:1])[cH:3][cH:4][cH:5][c:6]1[Cl:7].[NH2:11][c:12]1[c:13]([Cl:14])[n:15][cH:16][n:17][c:18]1[NH2:19]>C1COCCO1>[Cl:1][c:2]1[cH:3][cH:4][cH:5][c:6]([Cl:7])[c:8]1[CH2:9][c:10]1[n:11][c:12]2[c:13]([Cl:14])[n:15][cH:16][n:17][c:18]2[nH:19]1\"}",
"reactionStep": {
"id": "sa_8c0c1ec575c3c9343572a7c1",
"reactionHash": "57343c1d576a28e2405bd4fd2967e265bb225a6c473bf7748073725937220a2e"
},
"children": [
{
"id": "3301",
"routeId": "sa_2af3ca92385887307fd1a0d8",
"moleculeId": "sa_92381efc795a0549cae77e2e",
"parentId": "3300",
"isLeaf": false,
"molecule": {
"id": "sa_92381efc795a0549cae77e2e",
"inchikey": "BBJCWAGQXDWRKB-UHFFFAOYSA-N",
"smiles": "O=CCc1c(Cl)cccc1Cl"
},
"smiles": "O=CCc1c(Cl)cccc1Cl",
"reactionStepId": "sa_ca3b3065a23511395b8585b8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140107098A1;0219;1513135\",\"rsmi\":\"[OH:1][CH2:2][CH2:3][c:4]1[c:5]([Cl:6])[cH:7][cH:8][cH:9][c:10]1[Cl:11]>ClCCl.O=C(O)O.O=S(O)(O)=S.[Na+].[Na+].[Na+]>[O:1]=[CH:2][CH2:3][c:4]1[c:5]([Cl:6])[cH:7][cH:8][cH:9][c:10]1[Cl:11]\"},\"mapped_reaction_smiles\":\"[OH:1][CH2:2][CH2:3][c:4]1[c:5]([Cl:6])[cH:7][cH:8][cH:9][c:10]1[Cl:11]>ClCCl.O=C(O)O.O=S(O)(O)=S.[Na+].[Na+].[Na+]>[O:1]=[CH:2][CH2:3][c:4]1[c:5]([Cl:6])[cH:7][cH:8][cH:9][c:10]1[Cl:11]\"}",
"reactionStep": {
"id": "sa_ca3b3065a23511395b8585b8",
"reactionHash": "c17b22c648e733ad74afb2f282822d67c32d5731d592f85ff84db0d64a05d525"
},
"children": [
{
"id": "3302",
"routeId": "sa_2af3ca92385887307fd1a0d8",
"moleculeId": "sa_ed672b8ecdd4dcfdb42b9b91",
"parentId": "3301",
"isLeaf": true,
"molecule": {
"id": "sa_ed672b8ecdd4dcfdb42b9b91",
"inchikey": "ZBQPKQUIKJDGIX-UHFFFAOYSA-N",
"smiles": "OCCc1c(Cl)cccc1Cl"
},
"smiles": "OCCc1c(Cl)cccc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3303",
"routeId": "sa_2af3ca92385887307fd1a0d8",
"moleculeId": "sa_bf80f4afef2720f6fc467eb3",
"parentId": "3300",
"isLeaf": false,
"molecule": {
"id": "sa_bf80f4afef2720f6fc467eb3",
"inchikey": "VNSFICAUILKARD-UHFFFAOYSA-N",
"smiles": "N=c1[nH]cnc(Cl)c1N"
},
"smiles": "Nc1ncnc(Cl)c1N",
"reactionStepId": "sa_a2326a5cbec26b7c7d563018",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140107098A1;0217;1513134\",\"rsmi\":\"Cl[c:2]1[n:3][cH:4][n:5][c:6]([Cl:7])[c:8]1[NH2:9].[NH3:1]>CO>[NH2:1][c:2]1[n:3][cH:4][n:5][c:6]([Cl:7])[c:8]1[NH2:9]\"},\"mapped_reaction_smiles\":\"Cl[c:2]1[n:3][cH:4][n:5][c:6]([Cl:7])[c:8]1[NH2:9].[NH3:1]>CO>[NH2:1][c:2]1[n:3][cH:4][n:5][c:6]([Cl:7])[c:8]1[NH2:9]\"}",
"reactionStep": {
"id": "sa_a2326a5cbec26b7c7d563018",
"reactionHash": "00e2827246ce324dffd7ccf2cb7119b1153a46518d92a9e099ab1c79dca4390e"
},
"children": [
{
"id": "3304",
"routeId": "sa_2af3ca92385887307fd1a0d8",
"moleculeId": "sa_4f18b3ac5ff0f4118ee49eaf",
"parentId": "3303",
"isLeaf": true,
"molecule": {
"id": "sa_4f18b3ac5ff0f4118ee49eaf",
"inchikey": "NIGDWBHWHVHOAD-UHFFFAOYSA-N",
"smiles": "Nc1c(Cl)ncnc1Cl"
},
"smiles": "Nc1c(Cl)ncnc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3305",
"routeId": "sa_2af3ca92385887307fd1a0d8",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "3303",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}