Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OCc1ccc(Cl)cc1Oc1cccc(C(F)(F)F)c1
InChiKey
VSERNHXRHAZASB-UHFFFAOYSA-N
Route Content Hash
a95037f7da3ba4ca5992c002f461edb69373801747c3d66c6fcf07f51630df66
Route Signature
75bb2591e9812894969809993708b0d6e1fd8ea02306848b795faffc9c71a8de
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": "cmisc09y4009q7qdd07b2qmci",
"signature": "75bb2591e9812894969809993708b0d6e1fd8ea02306848b795faffc9c71a8de",
"contentHash": "a95037f7da3ba4ca5992c002f461edb69373801747c3d66c6fcf07f51630df66",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09y4009p7qdd07qtt93m",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09637",
"moleculeId": "qel9wubrwp2xuupk8qn5qxw3",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qel9wubrwp2xuupk8qn5qxw3",
"inchikey": "VSERNHXRHAZASB-UHFFFAOYSA-N",
"smiles": "OCc1ccc(Cl)cc1Oc1cccc(C(F)(F)F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09y5009r7qddvwwnlrc3",
"routeId": "cmisc09y4009q7qdd07b2qmci",
"moleculeId": "qel9wubrwp2xuupk8qn5qxw3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04118572;;47463\",\"rsmi\":\"CO[C:2](=[O:1])[c:3]1[c:4]([O:5][c:6]2[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]2)[cH:16][c:17]([Cl:18])[cH:19][cH:20]1>C1CCOC1.Cl.B.[Li+]>[OH:1][CH2:2][c:3]1[c:4]([O:5][c:6]2[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]2)[cH:16][c:17]([Cl:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "qel9wubrwp2xuupk8qn5qxw3",
"inchikey": "VSERNHXRHAZASB-UHFFFAOYSA-N",
"smiles": "OCc1ccc(Cl)cc1Oc1cccc(C(F)(F)F)c1"
},
"children": [
{
"id": "cmisc09y5009s7qddx137tnlz",
"routeId": "cmisc09y4009q7qdd07b2qmci",
"moleculeId": "s3nvk7jvxy9e5gstspqw73xr",
"parentId": "cmisc09y5009r7qddvwwnlrc3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04118572;;47462\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[c:6]([O:7][c:8]2[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16][cH:17]2)[cH:18][c:19]([Cl:20])[cH:21][cH:22]1.[CH3:1][OH:2]>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([O:7][c:8]2[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16][cH:17]2)[cH:18][c:19]([Cl:20])[cH:21][cH:22]1\"}",
"molecule": {
"id": "s3nvk7jvxy9e5gstspqw73xr",
"inchikey": "KQRYEHFCLVERBI-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Cl)cc1Oc1cccc(C(F)(F)F)c1"
},
"children": [
{
"id": "cmisc09y5009t7qdd39u11n0x",
"routeId": "cmisc09y4009q7qdd07b2qmci",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc09y5009s7qddx137tnlz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc09y5009u7qdd3wg36cmz",
"routeId": "cmisc09y4009q7qdd07b2qmci",
"moleculeId": "qi34e4sc1vemhmx3dkkw15pj",
"parentId": "cmisc09y5009s7qddx137tnlz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qi34e4sc1vemhmx3dkkw15pj",
"inchikey": "QECWHRQNIYKLBV-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(Cl)cc1Oc1cccc(C(F)(F)F)c1"
},
"children": []
}
]
}
]
}
}