Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)N1CCC(Nc2ccc(C(=O)c3cc(F)ccc3OC)c(N)n2)CC1
InChiKey
KYFAAOVLNOPYHQ-UHFFFAOYSA-N
Route Signature
c35b09946584bdc9aa31fd4471e80ac04299d40efa4ca0b0497b62e3569c231b
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c9a88b8efc4fd7db154d8003",
"signature": "c35b09946584bdc9aa31fd4471e80ac04299d40efa4ca0b0497b62e3569c231b",
"contentHash": "98dfd91ce2307e7c57d6fa0d124c5d79e5cf3e971c51dcd243a6de85b327d58a",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_b6147c926630603d8193c536",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06357",
"moleculeId": "sa_030caf1ba9e8e7d00d9f6d03",
"smiles": "CCOC(=O)N1CCC(Nc2ccc(C(=O)c3cc(F)ccc3OC)c(N)n2)CC1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_030caf1ba9e8e7d00d9f6d03",
"inchikey": "KYFAAOVLNOPYHQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(Nc2ccc(C(=O)c3cc(F)ccc3OC)c(N)n2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7966",
"routeId": "sa_c9a88b8efc4fd7db154d8003",
"moleculeId": "sa_030caf1ba9e8e7d00d9f6d03",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_030caf1ba9e8e7d00d9f6d03",
"inchikey": "KYFAAOVLNOPYHQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(Nc2ccc(C(=O)c3cc(F)ccc3OC)c(N)n2)CC1"
},
"smiles": "CCOC(=O)N1CCC(Nc2ccc(C(=O)c3cc(F)ccc3OC)c(N)n2)CC1",
"reactionStepId": "sa_4d665c8fba1d3921f0ef5ab2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07423051B2;0324;854932\",\"rsmi\":\"Cl[c:11]1[n:12][c:13]([NH2:14])[c:15]([C:16](=[O:17])[c:18]2[c:19]([O:20][CH3:21])[cH:22][cH:23][c:24]([F:25])[cH:26]2)[cH:27][cH:28]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([NH2:10])[CH2:29][CH2:30]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([NH:10][c:11]2[n:12][c:13]([NH2:14])[c:15]([C:16](=[O:17])[c:18]3[c:19]([O:20][CH3:21])[cH:22][cH:23][c:24]([F:25])[cH:26]3)[cH:27][cH:28]2)[CH2:29][CH2:30]1\"},\"mapped_reaction_smiles\":\"Cl[c:11]1[n:12][c:13]([NH2:14])[c:15]([C:16](=[O:17])[c:18]2[c:19]([O:20][CH3:21])[cH:22][cH:23][c:24]([F:25])[cH:26]2)[cH:27][cH:28]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([NH2:10])[CH2:29][CH2:30]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([NH:10][c:11]2[n:12][c:13]([NH2:14])[c:15]([C:16](=[O:17])[c:18]3[c:19]([O:20][CH3:21])[cH:22][cH:23][c:24]([F:25])[cH:26]3)[cH:27][cH:28]2)[CH2:29][CH2:30]1\"}",
"reactionStep": {
"id": "sa_4d665c8fba1d3921f0ef5ab2",
"reactionHash": "e23e23881496b66c01341e7248f32c6d22d4c61f5d9285a2cdc63ab4a73cd3d6"
},
"children": [
{
"id": "7967",
"routeId": "sa_c9a88b8efc4fd7db154d8003",
"moleculeId": "sa_6fd0a3f69dab6d74faa41a27",
"parentId": "7966",
"isLeaf": false,
"molecule": {
"id": "sa_6fd0a3f69dab6d74faa41a27",
"inchikey": "BHLVQEBFILYRGX-UHFFFAOYSA-N",
"smiles": "COc1ccc(F)cc1C(=O)c1ccc(Cl)nc1N"
},
"smiles": "COc1ccc(F)cc1C(=O)c1ccc(Cl)nc1N",
"reactionStepId": "sa_64d1e78abad667c90084ab70",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07423051B2;0322;854931\",\"rsmi\":\"Br[c:4]1[c:3]([O:2][CH3:1])[cH:19][cH:18][c:16]([F:17])[cH:15]1.CON(C)[C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([Cl:11])[n:12][c:13]1[NH2:14]>>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[c:7]2[cH:8][cH:9][c:10]([Cl:11])[n:12][c:13]2[NH2:14])[cH:15][c:16]([F:17])[cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"Br[c:4]1[c:3]([O:2][CH3:1])[cH:19][cH:18][c:16]([F:17])[cH:15]1.CON(C)[C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([Cl:11])[n:12][c:13]1[NH2:14]>>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[c:7]2[cH:8][cH:9][c:10]([Cl:11])[n:12][c:13]2[NH2:14])[cH:15][c:16]([F:17])[cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_64d1e78abad667c90084ab70",
"reactionHash": "feaeab2daa32c1d57e45179e91fc81c8c91215ed55bd984cc0aa09ced0e21859"
},
"children": [
{
"id": "7968",
"routeId": "sa_c9a88b8efc4fd7db154d8003",
"moleculeId": "sa_8a17151b045290ffd97432be",
"parentId": "7967",
"isLeaf": true,
"molecule": {
"id": "sa_8a17151b045290ffd97432be",
"inchikey": "JIQXVIJARQLCOY-UHFFFAOYSA-N",
"smiles": "COc1ccc(F)cc1Br"
},
"smiles": "COc1ccc(F)cc1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7969",
"routeId": "sa_c9a88b8efc4fd7db154d8003",
"moleculeId": "sa_ddb95a5967d50ff633718463",
"parentId": "7967",
"isLeaf": false,
"molecule": {
"id": "sa_ddb95a5967d50ff633718463",
"inchikey": "KREOFLNNMJWMPU-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)c1ccc(Cl)nc1N"
},
"smiles": "CON(C)C(=O)c1ccc(Cl)nc1N",
"reactionStepId": "sa_eac6c72a978b7cd6e694ce58",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07423051B2;0286;854912\",\"rsmi\":\"O[C:5](=[O:6])[c:7]1[c:8]([NH2:9])[n:10][c:11]([Cl:12])[cH:13][cH:14]1.[CH3:1][O:2][NH:3][CH3:4]>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.Cl.F[PH](F)(F)(F)(F)F.O.O.On1nnc2ccccc21>[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[c:7]1[c:8]([NH2:9])[n:10][c:11]([Cl:12])[cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"O[C:5](=[O:6])[c:7]1[c:8]([NH2:9])[n:10][c:11]([Cl:12])[cH:13][cH:14]1.[CH3:1][O:2][NH:3][CH3:4]>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.Cl.F[PH](F)(F)(F)(F)F.O.O.On1nnc2ccccc21>[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[c:7]1[c:8]([NH2:9])[n:10][c:11]([Cl:12])[cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_eac6c72a978b7cd6e694ce58",
"reactionHash": "5f79b109982962ef28963aae878585cb237b67b07d78cffe4ea05e68872852e4"
},
"children": [
{
"id": "7970",
"routeId": "sa_c9a88b8efc4fd7db154d8003",
"moleculeId": "sa_49386f32b76bbddef299d34d",
"parentId": "7969",
"isLeaf": true,
"molecule": {
"id": "sa_49386f32b76bbddef299d34d",
"inchikey": "INERBKPRIWEQRQ-UHFFFAOYSA-N",
"smiles": "Nc1nc(Cl)ccc1C(=O)O"
},
"smiles": "Nc1nc(Cl)ccc1C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7971",
"routeId": "sa_c9a88b8efc4fd7db154d8003",
"moleculeId": "sa_93e456f7e04541ecb6ebcb69",
"parentId": "7969",
"isLeaf": true,
"molecule": {
"id": "sa_93e456f7e04541ecb6ebcb69",
"inchikey": "KRKPYFLIYNGWTE-UHFFFAOYSA-N",
"smiles": "CNOC"
},
"smiles": "CNOC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "7972",
"routeId": "sa_c9a88b8efc4fd7db154d8003",
"moleculeId": "sa_d851444e866d42d58be104c8",
"parentId": "7966",
"isLeaf": true,
"molecule": {
"id": "sa_d851444e866d42d58be104c8",
"inchikey": "GQQQULCEHJQUJT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(N)CC1"
},
"smiles": "CCOC(=O)N1CCC(N)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}