Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1c(C(=O)c2cc(Cl)cc(Cl)c2)[nH]c(=O)[nH]c1=O
InChiKey
VRWAXBXDBWQVQJ-UHFFFAOYSA-N
Route Signature
a319231cc491e8b882847e9e82c9f677a7f0c2647ac79ac912e513705ef15b20
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_71b78b98b5bedbe1038052c4",
"signature": "a319231cc491e8b882847e9e82c9f677a7f0c2647ac79ac912e513705ef15b20",
"contentHash": "5d04f11bfe00a2f1a4f1d666c989ef6e639480feba83cdcb1dcb2422a6a6c372",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_181bd254fc98a0a965540adf",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-04365",
"moleculeId": "sa_555f109182c6345013e3713a",
"smiles": "CCc1c(C(=O)c2cc(Cl)cc(Cl)c2)[nH]c(=O)[nH]c1=O",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_555f109182c6345013e3713a",
"inchikey": "VRWAXBXDBWQVQJ-UHFFFAOYSA-N",
"smiles": "CCc1c(C(=O)c2cc(Cl)cc(Cl)c2)[nH]c(=O)[nH]c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15468",
"routeId": "sa_71b78b98b5bedbe1038052c4",
"moleculeId": "sa_555f109182c6345013e3713a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_555f109182c6345013e3713a",
"inchikey": "VRWAXBXDBWQVQJ-UHFFFAOYSA-N",
"smiles": "CCc1c(C(=O)c2cc(Cl)cc(Cl)c2)[nH]c(=O)[nH]c1=O"
},
"smiles": "CCc1c(C(=O)c2cc(Cl)cc(Cl)c2)[nH]c(=O)[nH]c1=O",
"reactionStepId": "sa_dd474b6fc2977e5a75be9862",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08106064B2;0305;1154899\",\"rsmi\":\"C[O:17][c:16]1[n:15][c:4]([C:5](=[O:6])[c:7]2[cH:8][c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14]2)[c:3]([CH2:2][CH3:1])[c:19]([O:20]C)[n:18]1>Cl>[CH3:1][CH2:2][c:3]1[c:4]([C:5](=[O:6])[c:7]2[cH:8][c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14]2)[nH:15][c:16](=[O:17])[nH:18][c:19]1=[O:20]\"},\"mapped_reaction_smiles\":\"C[O:17][c:16]1[n:15][c:4]([C:5](=[O:6])[c:7]2[cH:8][c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14]2)[c:3]([CH2:2][CH3:1])[c:19]([O:20]C)[n:18]1>Cl>[CH3:1][CH2:2][c:3]1[c:4]([C:5](=[O:6])[c:7]2[cH:8][c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14]2)[nH:15][c:16](=[O:17])[nH:18][c:19]1=[O:20]\"}",
"reactionStep": {
"id": "sa_dd474b6fc2977e5a75be9862",
"reactionHash": "410b68f1f5765d2bbafe8b81709bd00b09c6ab41a8b806eb8c75c9219eb23517"
},
"children": [
{
"id": "15469",
"routeId": "sa_71b78b98b5bedbe1038052c4",
"moleculeId": "sa_ed05dd8b1c5e40f7090ae83b",
"parentId": "15468",
"isLeaf": false,
"molecule": {
"id": "sa_ed05dd8b1c5e40f7090ae83b",
"inchikey": "DPOYPEUPAJWRHX-UHFFFAOYSA-N",
"smiles": "CCc1c(OC)nc(OC)nc1C(=O)c1cc(Cl)cc(Cl)c1"
},
"smiles": "CCc1c(OC)nc(OC)nc1C(=O)c1cc(Cl)cc(Cl)c1",
"reactionStepId": "sa_4180cc4821fb4cd173d6437b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08106064B2;0304;1154898\",\"rsmi\":\"CN(C)C=[O:14].N#C[CH:13]([c:12]1[c:3]([CH2:2][CH3:1])[c:4]([O:5][CH3:6])[n:7][c:8]([O:9][CH3:10])[n:11]1)[c:15]1[cH:16][c:17]([Cl:18])[cH:19][c:20]([Cl:21])[cH:22]1>[HH].[Na+]>[CH3:1][CH2:2][c:3]1[c:4]([O:5][CH3:6])[n:7][c:8]([O:9][CH3:10])[n:11][c:12]1[C:13](=[O:14])[c:15]1[cH:16][c:17]([Cl:18])[cH:19][c:20]([Cl:21])[cH:22]1\"},\"mapped_reaction_smiles\":\"CN(C)C=[O:14].N#C[CH:13]([c:12]1[c:3]([CH2:2][CH3:1])[c:4]([O:5][CH3:6])[n:7][c:8]([O:9][CH3:10])[n:11]1)[c:15]1[cH:16][c:17]([Cl:18])[cH:19][c:20]([Cl:21])[cH:22]1>[HH].[Na+]>[CH3:1][CH2:2][c:3]1[c:4]([O:5][CH3:6])[n:7][c:8]([O:9][CH3:10])[n:11][c:12]1[C:13](=[O:14])[c:15]1[cH:16][c:17]([Cl:18])[cH:19][c:20]([Cl:21])[cH:22]1\"}",
"reactionStep": {
"id": "sa_4180cc4821fb4cd173d6437b",
"reactionHash": "620e2a696ec7f84bd7ce1e547435354d34cc77d24e0a22f8d8b6a58fe5dec300"
},
"children": [
{
"id": "15470",
"routeId": "sa_71b78b98b5bedbe1038052c4",
"moleculeId": "sa_daf10577366480cf4f5d8e31",
"parentId": "15469",
"isLeaf": false,
"molecule": {
"id": "sa_daf10577366480cf4f5d8e31",
"inchikey": "HLIQVAGYWHYVPH-UHFFFAOYSA-N",
"smiles": "CCc1c(OC)nc(OC)nc1C(C#N)c1cc(Cl)cc(Cl)c1"
},
"smiles": "CCc1c(OC)nc(OC)nc1C(C#N)c1cc(Cl)cc(Cl)c1",
"reactionStepId": "sa_85a09b54f8e390fb302f4b6a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08106064B2;0303;1154897\",\"rsmi\":\"Cl[c:12]1[c:3]([CH2:2][CH3:1])[c:4]([O:5][CH3:6])[n:7][c:8]([O:9][CH3:10])[n:11]1.[CH2:13]([C:14]#[N:15])[c:16]1[cH:17][c:18]([Cl:19])[cH:20][c:21]([Cl:22])[cH:23]1>CN(C)C=O.Cl.[HH].N.[Na+]>[CH3:1][CH2:2][c:3]1[c:4]([O:5][CH3:6])[n:7][c:8]([O:9][CH3:10])[n:11][c:12]1[CH:13]([C:14]#[N:15])[c:16]1[cH:17][c:18]([Cl:19])[cH:20][c:21]([Cl:22])[cH:23]1\"},\"mapped_reaction_smiles\":\"Cl[c:12]1[c:3]([CH2:2][CH3:1])[c:4]([O:5][CH3:6])[n:7][c:8]([O:9][CH3:10])[n:11]1.[CH2:13]([C:14]#[N:15])[c:16]1[cH:17][c:18]([Cl:19])[cH:20][c:21]([Cl:22])[cH:23]1>CN(C)C=O.Cl.[HH].N.[Na+]>[CH3:1][CH2:2][c:3]1[c:4]([O:5][CH3:6])[n:7][c:8]([O:9][CH3:10])[n:11][c:12]1[CH:13]([C:14]#[N:15])[c:16]1[cH:17][c:18]([Cl:19])[cH:20][c:21]([Cl:22])[cH:23]1\"}",
"reactionStep": {
"id": "sa_85a09b54f8e390fb302f4b6a",
"reactionHash": "12acbb43c239b72c07403a2ae17a47651a424e5eaa24243a2ce992a0d614613e"
},
"children": [
{
"id": "15471",
"routeId": "sa_71b78b98b5bedbe1038052c4",
"moleculeId": "sa_c7adc5679c016eba19d1d64d",
"parentId": "15470",
"isLeaf": true,
"molecule": {
"id": "sa_c7adc5679c016eba19d1d64d",
"inchikey": "DLAKEJZPXICNSC-UHFFFAOYSA-N",
"smiles": "N#CCc1cc(Cl)cc(Cl)c1"
},
"smiles": "N#CCc1cc(Cl)cc(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15472",
"routeId": "sa_71b78b98b5bedbe1038052c4",
"moleculeId": "sa_c905186cfce86b283b8ae412",
"parentId": "15470",
"isLeaf": true,
"molecule": {
"id": "sa_c905186cfce86b283b8ae412",
"inchikey": "VONNDZOXUOHVCI-UHFFFAOYSA-N",
"smiles": "CCc1c(Cl)nc(OC)nc1OC"
},
"smiles": "CCc1c(Cl)nc(OC)nc1OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15473",
"routeId": "sa_71b78b98b5bedbe1038052c4",
"moleculeId": "sa_e0b5e93d36242e79e81ef68c",
"parentId": "15469",
"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": []
}
]
}
]
}
}