Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)Cc1cc2ccc(Cl)cc2c(-c2ccc(Sc3ccccc3Cl)cc2)c1C
InChiKey
IVPYEGXOSRRZGW-UHFFFAOYSA-N
Route Content Hash
7eef331653338014f7145ba1e09a957315a79d880527808e6432cfd936e14f5c
Route Signature
23971dbb628e5f44bd76748762f4930aa4b5649c350d54fc7ac90ba994d0aa05
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": "cmisc07jk003u5iddptnelead",
"signature": "23971dbb628e5f44bd76748762f4930aa4b5649c350d54fc7ac90ba994d0aa05",
"contentHash": "7eef331653338014f7145ba1e09a957315a79d880527808e6432cfd936e14f5c",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07jk003t5iddy977wepy",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07209",
"moleculeId": "pe5we6jja7gom4oghy0wu6ya",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "pe5we6jja7gom4oghy0wu6ya",
"inchikey": "IVPYEGXOSRRZGW-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1cc2ccc(Cl)cc2c(-c2ccc(Sc3ccccc3Cl)cc2)c1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07jl003v5iddfhxczm8u",
"routeId": "cmisc07jk003u5iddptnelead",
"moleculeId": "pe5we6jja7gom4oghy0wu6ya",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130225588A1;0298;1416299\",\"rsmi\":\"Br[c:16]1[cH:17][cH:18][c:19]([S:20][c:21]2[c:22]([Cl:23])[cH:24][cH:25][cH:26][cH:27]2)[cH:28][cH:29]1.CC1(C)OB([c:15]2[c:14]3[c:8]([cH:7][c:6]([CH2:5][C:3]([O:2][CH3:1])=[O:4])[c:30]2[CH3:31])[cH:9][cH:10][c:11]([Cl:12])[cH:13]3)OC1(C)C>COCCOC.O.O=C(O)O.[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][c:14]2[c:15](-[c:16]2[cH:17][cH:18][c:19]([S:20][c:21]3[c:22]([Cl:23])[cH:24][cH:25][cH:26][cH:27]3)[cH:28][cH:29]2)[c:30]1[CH3:31]\"}",
"molecule": {
"id": "pe5we6jja7gom4oghy0wu6ya",
"inchikey": "IVPYEGXOSRRZGW-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1cc2ccc(Cl)cc2c(-c2ccc(Sc3ccccc3Cl)cc2)c1C"
},
"children": [
{
"id": "cmisc07jl003w5idddso2qz7t",
"routeId": "cmisc07jk003u5iddptnelead",
"moleculeId": "b520kxo1308kaa48ktwy4vot",
"parentId": "cmisc07jl003v5iddfhxczm8u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130225588A1;0220;1416251\",\"rsmi\":\"CC1(C)OB([B:16]2[O:17][C:18]([CH3:19])([CH3:20])[C:21]([CH3:22])([CH3:23])[O:24]2)OC1(C)C.O=S(=O)(O[c:15]1[c:14]2[c:8]([cH:7][c:6]([CH2:5][C:3]([O:2][CH3:1])=[O:4])[c:25]1[CH3:26])[cH:9][cH:10][c:11]([Cl:12])[cH:13]2)C(F)(F)F>CC(=O)O.CCCCCC.CCOC(C)=O.CN(C)C=O.[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][c:14]2[c:15]([B:16]2[O:17][C:18]([CH3:19])([CH3:20])[C:21]([CH3:22])([CH3:23])[O:24]2)[c:25]1[CH3:26]\"}",
"molecule": {
"id": "b520kxo1308kaa48ktwy4vot",
"inchikey": "AGHOWPFDWAHQAU-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1cc2ccc(Cl)cc2c(B2OC(C)(C)C(C)(C)O2)c1C"
},
"children": [
{
"id": "cmisc07jl003y5iddg7p9m2vy",
"routeId": "cmisc07jk003u5iddptnelead",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc07jl003w5idddso2qz7t",
"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": []
},
{
"id": "cmisc07jl003z5idd7tqu9mp8",
"routeId": "cmisc07jk003u5iddptnelead",
"moleculeId": "opqzu9g9hk15olddp9d3djxk",
"parentId": "cmisc07jl003w5idddso2qz7t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "opqzu9g9hk15olddp9d3djxk",
"inchikey": "IQUKXFZTFNYNAH-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1cc2ccc(Cl)cc2c(OS(=O)(=O)C(F)(F)F)c1C"
},
"children": []
}
]
},
{
"id": "cmisc07jl003x5iddt2jnf7cw",
"routeId": "cmisc07jk003u5iddptnelead",
"moleculeId": "p98ygajvcuqnbrff2as5rmc4",
"parentId": "cmisc07jl003v5iddfhxczm8u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130225588A1;0222;1416252\",\"rsmi\":\"I[c:3]1[c:2]([Cl:1])[cH:15][cH:14][cH:13][cH:12]1.[SH:4][c:5]1[cH:6][cH:7][c:8]([Br:9])[cH:10][cH:11]1>CCCC(C)C(=O)C(=O)C(C)(C)C.CCOC(C)=O.CN1CCCC1=O.Cl[Cu].O=C(O)O.[Cs+].[Cs+]>[Cl:1][c:2]1[c:3]([S:4][c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][cH:11]2)[cH:12][cH:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "p98ygajvcuqnbrff2as5rmc4",
"inchikey": "DZLGWRSEKJMJGO-UHFFFAOYSA-N",
"smiles": "Clc1ccccc1Sc1ccc(Br)cc1"
},
"children": [
{
"id": "cmisc07jn00405iddbibklzbv",
"routeId": "cmisc07jk003u5iddptnelead",
"moleculeId": "nj0eqaua7m0wj1op5gnfq8xm",
"parentId": "cmisc07jl003x5iddt2jnf7cw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nj0eqaua7m0wj1op5gnfq8xm",
"inchikey": "MPEOPBCQHNWNFB-UHFFFAOYSA-N",
"smiles": "Clc1ccccc1I"
},
"children": []
},
{
"id": "cmisc07jn00415idd83uhu33i",
"routeId": "cmisc07jk003u5iddptnelead",
"moleculeId": "jn7fxpxvz22ahn9888n7p81q",
"parentId": "cmisc07jl003x5iddt2jnf7cw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jn7fxpxvz22ahn9888n7p81q",
"inchikey": "FTBCOQFMQSTCQQ-UHFFFAOYSA-N",
"smiles": "Sc1ccc(Br)cc1"
},
"children": []
}
]
}
]
}
}