Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cccc(NC(=O)c2cc(-c3cccc(F)c3)ccc2F)c1
InChiKey
SMZQGUMZEDBJET-UHFFFAOYSA-N
Route Signature
1efacaaecbb4f3e2387e5963552dbe70f0b4cbd80152a88cf1f6b45edaee5f25
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b40eeb8b17e938ce86a6c43e",
"signature": "1efacaaecbb4f3e2387e5963552dbe70f0b4cbd80152a88cf1f6b45edaee5f25",
"contentHash": "4e440b6454f35c5d3dbe96d38f73b6ee8306e17fff94e2a42cf2e5f36cb767c3",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_3299391fbc5ae05d12f8c86c",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05774",
"moleculeId": "sa_cf8588d608ace246f016a6e3",
"smiles": "COc1cccc(NC(=O)c2cc(-c3cccc(F)c3)ccc2F)c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_cf8588d608ace246f016a6e3",
"inchikey": "SMZQGUMZEDBJET-UHFFFAOYSA-N",
"smiles": "COc1cccc(NC(=O)c2cc(-c3cccc(F)c3)ccc2F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7786",
"routeId": "sa_b40eeb8b17e938ce86a6c43e",
"moleculeId": "sa_cf8588d608ace246f016a6e3",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_cf8588d608ace246f016a6e3",
"inchikey": "SMZQGUMZEDBJET-UHFFFAOYSA-N",
"smiles": "COc1cccc(NC(=O)c2cc(-c3cccc(F)c3)ccc2F)c1"
},
"smiles": "COc1cccc(NC(=O)c2cc(-c3cccc(F)c3)ccc2F)c1",
"reactionStepId": "sa_d334afb2146e94a2a8dc5692",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140350019A1;0179;1619524\",\"rsmi\":\"O[C:9](=[O:10])[c:11]1[c:12]([F:13])[cH:14][cH:15][c:16](-[c:17]2[cH:18][c:19]([F:20])[cH:21][cH:22][cH:23]2)[cH:24]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH2:8])[cH:25]1>C1CCOC1.O=C(O)O.O=S(Cl)Cl.[K+].[K+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:8][C:9](=[O:10])[c:11]2[c:12]([F:13])[cH:14][cH:15][c:16](-[c:17]3[cH:18][c:19]([F:20])[cH:21][cH:22][cH:23]3)[cH:24]2)[cH:25]1\"},\"mapped_reaction_smiles\":\"O[C:9](=[O:10])[c:11]1[c:12]([F:13])[cH:14][cH:15][c:16](-[c:17]2[cH:18][c:19]([F:20])[cH:21][cH:22][cH:23]2)[cH:24]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH2:8])[cH:25]1>C1CCOC1.O=C(O)O.O=S(Cl)Cl.[K+].[K+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:8][C:9](=[O:10])[c:11]2[c:12]([F:13])[cH:14][cH:15][c:16](-[c:17]3[cH:18][c:19]([F:20])[cH:21][cH:22][cH:23]3)[cH:24]2)[cH:25]1\"}",
"reactionStep": {
"id": "sa_d334afb2146e94a2a8dc5692",
"reactionHash": "02b217f3748f09f94d16c4eb9c008255b66514241adc46aff2f49020be0e3457"
},
"children": [
{
"id": "7787",
"routeId": "sa_b40eeb8b17e938ce86a6c43e",
"moleculeId": "sa_927434ac946be66cfecccf26",
"parentId": "7786",
"isLeaf": true,
"molecule": {
"id": "sa_927434ac946be66cfecccf26",
"inchikey": "NCBZRJODKRCREW-UHFFFAOYSA-N",
"smiles": "COc1cccc(N)c1"
},
"smiles": "COc1cccc(N)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7788",
"routeId": "sa_b40eeb8b17e938ce86a6c43e",
"moleculeId": "sa_ce8500f408e40ecd5f3ea0fd",
"parentId": "7786",
"isLeaf": false,
"molecule": {
"id": "sa_ce8500f408e40ecd5f3ea0fd",
"inchikey": "ZOGPLQJNFXNZKX-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(-c2cccc(F)c2)ccc1F"
},
"smiles": "O=C(O)c1cc(-c2cccc(F)c2)ccc1F",
"reactionStepId": "sa_331507de53792c8da04fe28b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140350019A1;0175;1619523\",\"rsmi\":\"Br[c:9]1[cH:8][cH:7][c:5]([F:6])[c:4]([C:2](=[O:1])[OH:3])[cH:17]1.OB(O)[c:10]1[cH:11][c:12]([F:13])[cH:14][cH:15][cH:16]1>CCO.CN(C)C=O.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([F:6])[cH:7][cH:8][c:9](-[c:10]2[cH:11][c:12]([F:13])[cH:14][cH:15][cH:16]2)[cH:17]1\"},\"mapped_reaction_smiles\":\"Br[c:9]1[cH:8][cH:7][c:5]([F:6])[c:4]([C:2](=[O:1])[OH:3])[cH:17]1.OB(O)[c:10]1[cH:11][c:12]([F:13])[cH:14][cH:15][cH:16]1>CCO.CN(C)C=O.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([F:6])[cH:7][cH:8][c:9](-[c:10]2[cH:11][c:12]([F:13])[cH:14][cH:15][cH:16]2)[cH:17]1\"}",
"reactionStep": {
"id": "sa_331507de53792c8da04fe28b",
"reactionHash": "836f98da27bda1e0c5daac95c861d5a3d2bd8bf8cab5614fc922344e7cb260cd"
},
"children": [
{
"id": "7789",
"routeId": "sa_b40eeb8b17e938ce86a6c43e",
"moleculeId": "sa_be0c91163c72215e9ccf02c0",
"parentId": "7788",
"isLeaf": true,
"molecule": {
"id": "sa_be0c91163c72215e9ccf02c0",
"inchikey": "KNXQDJCZSVHEIW-UHFFFAOYSA-N",
"smiles": "OB(O)c1cccc(F)c1"
},
"smiles": "OB(O)c1cccc(F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7790",
"routeId": "sa_b40eeb8b17e938ce86a6c43e",
"moleculeId": "sa_518beec66ea44251d50e298f",
"parentId": "7788",
"isLeaf": true,
"molecule": {
"id": "sa_518beec66ea44251d50e298f",
"inchikey": "PEXAZYDITWXYNJ-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(Br)ccc1F"
},
"smiles": "O=C(O)c1cc(Br)ccc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}