Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)OB(c2ccc(-c3cocn3)cc2)OC1(C)C
InChiKey
OXBZCRQCRVWTLY-UHFFFAOYSA-N
Route Content Hash
a720b1ee15a94709de7244e090498cce90498313ed625aa73455cb804789b8c1
Route Signature
979814bf4c05ced8e3a02b17cde1a536b4dcbce6ac487cb2c26acc0e1ff9fce0
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": "cmisbzznc001719dd91wcark4",
"signature": "979814bf4c05ced8e3a02b17cde1a536b4dcbce6ac487cb2c26acc0e1ff9fce0",
"contentHash": "a720b1ee15a94709de7244e090498cce90498313ed625aa73455cb804789b8c1",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0com000qa8ddij9sp7so",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09571",
"moleculeId": "oc6vmz4nz38ox48s1x3vc319",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "oc6vmz4nz38ox48s1x3vc319",
"inchikey": "OXBZCRQCRVWTLY-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(-c3cocn3)cc2)OC1(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzznc001819ddlb0zs776",
"routeId": "cmisbzznc001719dd91wcark4",
"moleculeId": "oc6vmz4nz38ox48s1x3vc319",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040266826A1;0650;215696\",\"rsmi\":\"Br[c:6]1[cH:7][cH:8][c:9](-[c:10]2[cH:11][o:12][cH:13][n:14]2)[cH:15][cH:16]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:18]([CH3:19])([CH3:20])[O:17]2)OC1(C)C>CC(=O)O.[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9](-[c:10]3[cH:11][o:12][cH:13][n:14]3)[cH:15][cH:16]2)[O:17][C:18]1([CH3:19])[CH3:20]\"}",
"molecule": {
"id": "oc6vmz4nz38ox48s1x3vc319",
"inchikey": "OXBZCRQCRVWTLY-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(-c3cocn3)cc2)OC1(C)C"
},
"children": [
{
"id": "cmisbzznc001919ddoatp0rf1",
"routeId": "cmisbzznc001719dd91wcark4",
"moleculeId": "ou9axbap94lpvrhzeb8nohx1",
"parentId": "cmisbzznc001819ddlb0zs776",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040266826A1;0647;215695\",\"rsmi\":\"O=[C:6]([c:5]1[cH:4][cH:3][c:2]([Br:1])[cH:12][cH:11]1)[CH2:7]Br.[O:8]=[CH:9][NH2:10]>>[Br:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][o:8][cH:9][n:10]2)[cH:11][cH:12]1\"}",
"molecule": {
"id": "ou9axbap94lpvrhzeb8nohx1",
"inchikey": "JUZBHACCQAUBSC-UHFFFAOYSA-N",
"smiles": "Brc1ccc(-c2cocn2)cc1"
},
"children": [
{
"id": "cmisbzznc001b19ddgtpb8ix3",
"routeId": "cmisbzznc001719dd91wcark4",
"moleculeId": "lsjvg56gto1sgajv7vjj3mz3",
"parentId": "cmisbzznc001919ddoatp0rf1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lsjvg56gto1sgajv7vjj3mz3",
"inchikey": "ZHNUHDYFZUAESO-UHFFFAOYSA-N",
"smiles": "N=CO"
},
"children": []
},
{
"id": "cmisbzznd001c19ddji0nzj6i",
"routeId": "cmisbzznc001719dd91wcark4",
"moleculeId": "daefnv2n6ixiek6zkpbum5bu",
"parentId": "cmisbzznc001919ddoatp0rf1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "daefnv2n6ixiek6zkpbum5bu",
"inchikey": "FKJSFKCZZIXQIP-UHFFFAOYSA-N",
"smiles": "O=C(CBr)c1ccc(Br)cc1"
},
"children": []
}
]
},
{
"id": "cmisbzznc001a19dds9zmokqa",
"routeId": "cmisbzznc001719dd91wcark4",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzznc001819ddlb0zs776",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
}
]
}
}