Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(CC)(c1ccc2oc(C)cc2c1)c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChiKey
ROLKMFZGADIDLN-UHFFFAOYSA-N
Route Content Hash
12bc293c7a5e3e4785d6af645bea1445990404a7ba478029c14e685f403e002c
Route Signature
1849aa2ca1220d16893425e74b63c53347c3366c98c049fa0fa0b85205b10bbd
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a0o00i17qddnemy046z",
"signature": "1849aa2ca1220d16893425e74b63c53347c3366c98c049fa0fa0b85205b10bbd",
"contentHash": "12bc293c7a5e3e4785d6af645bea1445990404a7ba478029c14e685f403e002c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0a0o00i07qdd3r283wlv",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04876",
"moleculeId": "zghqqhpkur28irp1d2isbrxo",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zghqqhpkur28irp1d2isbrxo",
"inchikey": "ROLKMFZGADIDLN-UHFFFAOYSA-N",
"smiles": "CCC(CC)(c1ccc2oc(C)cc2c1)c1c[nH]c2c(NS(C)(=O)=O)cccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a0p00i27qddz43wl490",
"routeId": "cmisc0a0o00i17qddnemy046z",
"moleculeId": "zghqqhpkur28irp1d2isbrxo",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060235222A1;1086;399138\",\"rsmi\":\"O[C:3]([CH2:2][CH3:1])([CH2:4][CH3:5])[c:6]1[cH:7][c:8]2[c:9]([cH:10][cH:11]1)[o:12][c:13]([CH3:14])[cH:15]2.[cH:16]1[cH:17][nH:18][c:19]2[c:20]([NH:21][S:22]([CH3:23])(=[O:24])=[O:25])[cH:26][cH:27][cH:28][c:29]12>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][C:3]([CH2:4][CH3:5])([c:6]1[cH:7][c:8]2[c:9]([cH:10][cH:11]1)[o:12][c:13]([CH3:14])[cH:15]2)[c:16]1[cH:17][nH:18][c:19]2[c:20]([NH:21][S:22]([CH3:23])(=[O:24])=[O:25])[cH:26][cH:27][cH:28][c:29]12\"}",
"molecule": {
"id": "zghqqhpkur28irp1d2isbrxo",
"inchikey": "ROLKMFZGADIDLN-UHFFFAOYSA-N",
"smiles": "CCC(CC)(c1ccc2oc(C)cc2c1)c1c[nH]c2c(NS(C)(=O)=O)cccc12"
},
"children": [
{
"id": "cmisc0a0p00i37qddsgukjx5t",
"routeId": "cmisc0a0o00i17qddnemy046z",
"moleculeId": "riitepz0833cswcgixqcstf3",
"parentId": "cmisc0a0p00i27qddz43wl490",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060235222A1;1083;399137\",\"rsmi\":\"Br[Mg][CH2:2][CH3:1].C1CO[CH2:5]C1.O([C:3](=[O:4])[c:7]1[cH:8][c:9]2[c:10]([cH:11][cH:12]1)[o:13][c:14]([CH3:15])[cH:16]2)[CH3:6]>>[CH3:1][CH2:2][C:3]([OH:4])([CH2:5][CH3:6])[c:7]1[cH:8][c:9]2[c:10]([cH:11][cH:12]1)[o:13][c:14]([CH3:15])[cH:16]2\"}",
"molecule": {
"id": "riitepz0833cswcgixqcstf3",
"inchikey": "AODVXCIAPJNYJI-UHFFFAOYSA-N",
"smiles": "CCC(O)(CC)c1ccc2oc(C)cc2c1"
},
"children": [
{
"id": "cmisc0a0q00i57qdd8o38ahbf",
"routeId": "cmisc0a0o00i17qddnemy046z",
"moleculeId": "vvb0vswl9t7391so20kllgh3",
"parentId": "cmisc0a0p00i37qddsgukjx5t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vvb0vswl9t7391so20kllgh3",
"inchikey": "WYURNTSHIVDZCO-UHFFFAOYSA-N",
"smiles": "C1CCOC1"
},
"children": []
},
{
"id": "cmisc0a0q00i67qddhp407zve",
"routeId": "cmisc0a0o00i17qddnemy046z",
"moleculeId": "eg5mfzti5kntx75odg6yn918",
"parentId": "cmisc0a0p00i37qddsgukjx5t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eg5mfzti5kntx75odg6yn918",
"inchikey": "TWTWFMUQSOFTRN-UHFFFAOYSA-M",
"smiles": "C[CH2][Mg][Br]"
},
"children": []
},
{
"id": "cmisc0a0q00i77qdddq2jvrv4",
"routeId": "cmisc0a0o00i17qddnemy046z",
"moleculeId": "xs7vpcr0n98scgooaau18avq",
"parentId": "cmisc0a0p00i37qddsgukjx5t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xs7vpcr0n98scgooaau18avq",
"inchikey": "JRCRSXNCAUQMOU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2oc(C)cc2c1"
},
"children": []
}
]
},
{
"id": "cmisc0a0p00i47qdd6jug8qvy",
"routeId": "cmisc0a0o00i17qddnemy046z",
"moleculeId": "lmt8c1k94uvo6wse2t02rchp",
"parentId": "cmisc0a0p00i27qddz43wl490",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lmt8c1k94uvo6wse2t02rchp",
"inchikey": "MEWQFKSUHJZGCA-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cccc2cc[nH]c12"
},
"children": []
}
]
}
}