Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccccc1-c1noc(-c2ccc(-c3cscc3C)c(C(F)(F)F)c2)n1
InChiKey
SYLZTBLKSBWRHA-UHFFFAOYSA-N
Route Content Hash
0885604283e05c9a92aa73a0a22dbc40188ba524866c1c197f0c1a7d6d1c8fdd
Route Signature
c987aefa32287614df14ae2302d869d864cba705238b0099d1b10a37e6539250
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07mt00dt5iddfagduigt",
"signature": "c987aefa32287614df14ae2302d869d864cba705238b0099d1b10a37e6539250",
"contentHash": "0885604283e05c9a92aa73a0a22dbc40188ba524866c1c197f0c1a7d6d1c8fdd",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07mt00ds5iddgkh6wpex",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09729",
"moleculeId": "rdx5zau4jga1uoh0thcat6qn",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "rdx5zau4jga1uoh0thcat6qn",
"inchikey": "SYLZTBLKSBWRHA-UHFFFAOYSA-N",
"smiles": "COc1ccccc1-c1noc(-c2ccc(-c3cscc3C)c(C(F)(F)F)c2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07mt00du5iddr3jbeke6",
"routeId": "cmisc07mt00dt5iddfagduigt",
"moleculeId": "rdx5zau4jga1uoh0thcat6qn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08889668B2;0577;1539079\",\"rsmi\":\"O=[C:8](O)[c:9]1[cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[c:16](-[c:17]2[cH:18][s:19][cH:20][c:21]2[CH3:22])[cH:23][cH:24]1.[CH3:1][O:2][c:3]1[c:4]([C:5](=[N:6][OH:7])[NH2:25])[cH:26][cH:27][cH:28][cH:29]1>CCN(C(C)C)C(C)C.O=C(Cl)C(=O)Cl>[CH3:1][O:2][c:3]1[c:4](-[c:5]2[n:6][o:7][c:8](-[c:9]3[cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[c:16](-[c:17]4[cH:18][s:19][cH:20][c:21]4[CH3:22])[cH:23][cH:24]3)[n:25]2)[cH:26][cH:27][cH:28][cH:29]1\"}",
"molecule": {
"id": "rdx5zau4jga1uoh0thcat6qn",
"inchikey": "SYLZTBLKSBWRHA-UHFFFAOYSA-N",
"smiles": "COc1ccccc1-c1noc(-c2ccc(-c3cscc3C)c(C(F)(F)F)c2)n1"
},
"children": [
{
"id": "cmisc07mt00dv5iddnml95oc6",
"routeId": "cmisc07mt00dt5iddfagduigt",
"moleculeId": "g4krw3mrm66ps9sxwkquflwh",
"parentId": "cmisc07mt00du5iddr3jbeke6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08889668B2;0243;1539005\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([C:5]#[N:6])[cH:9][cH:10][cH:11][cH:12]1.[NH2:7][OH:8]>CCO>[CH3:1][O:2][c:3]1[c:4]([C:5]([NH2:6])=[N:7][OH:8])[cH:9][cH:10][cH:11][cH:12]1\"}",
"molecule": {
"id": "g4krw3mrm66ps9sxwkquflwh",
"inchikey": "NFAJEYBUPFIZNQ-UHFFFAOYSA-N",
"smiles": "COc1ccccc1/C(N)=N/O"
},
"children": [
{
"id": "cmisc07mu00dx5iddcxzmh1vi",
"routeId": "cmisc07mt00dt5iddfagduigt",
"moleculeId": "qdsyl0638lfw8poaxpvn8qqq",
"parentId": "cmisc07mt00dv5iddnml95oc6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qdsyl0638lfw8poaxpvn8qqq",
"inchikey": "FSTPMFASNVISBU-UHFFFAOYSA-N",
"smiles": "COc1ccccc1C#N"
},
"children": []
},
{
"id": "cmisc07mu00dy5iddbe26rljp",
"routeId": "cmisc07mt00dt5iddfagduigt",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc07mt00dv5iddnml95oc6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
},
{
"id": "cmisc07mu00dw5idd8tq0iqaa",
"routeId": "cmisc07mt00dt5iddfagduigt",
"moleculeId": "okbsm9szgfgfdahs9uiyutxu",
"parentId": "cmisc07mt00du5iddr3jbeke6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08889668B2;0348;1539032\",\"rsmi\":\"C[O:17][C:15]([c:14]1[cH:13][c:8]([C:9]([F:10])([F:11])[F:12])[c:7](-[c:6]2[c:2]([CH3:1])[cH:3][s:4][cH:5]2)[cH:19][cH:18]1)=[O:16]>CCO.[Na+].O>[CH3:1][c:2]1[cH:3][s:4][cH:5][c:6]1-[c:7]1[c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][c:14]([C:15](=[O:16])[OH:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "okbsm9szgfgfdahs9uiyutxu",
"inchikey": "PFYRVVRXGMXQBC-UHFFFAOYSA-N",
"smiles": "Cc1cscc1-c1ccc(C(=O)O)cc1C(F)(F)F"
},
"children": [
{
"id": "cmisc07mu00dz5iddejvxku1k",
"routeId": "cmisc07mt00dt5iddfagduigt",
"moleculeId": "qj6ordxnavstqsddv7aa8i55",
"parentId": "cmisc07mu00dw5idd8tq0iqaa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qj6ordxnavstqsddv7aa8i55",
"inchikey": "RPDPVXRZPMVEFB-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(-c2cscc2C)c(C(F)(F)F)c1"
},
"children": []
}
]
}
]
}
}