Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCN(CCCC)C(=O)Cn1c2c(c3ccc(OC)cc31)C(=O)CCC2
InChiKey
SFBKZLSEPHMUFQ-UHFFFAOYSA-N
Route Content Hash
11e93a1774334e6dee301e24a6d64afff455fe145f8cf3a81302fcaddba6a018
Route Signature
52a7fafb584da7724f6beecccdd53bbcac357ca9fa85091e1edbb4e76b1354af
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00fp02zj19ddlkjn129b",
"signature": "52a7fafb584da7724f6beecccdd53bbcac357ca9fa85091e1edbb4e76b1354af",
"contentHash": "11e93a1774334e6dee301e24a6d64afff455fe145f8cf3a81302fcaddba6a018",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00fp02zi19ddwlgksbb9",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02312",
"moleculeId": "rwghvg1v7kwt5qwy8x1d9ki0",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rwghvg1v7kwt5qwy8x1d9ki0",
"inchikey": "SFBKZLSEPHMUFQ-UHFFFAOYSA-N",
"smiles": "CCCCN(CCCC)C(=O)Cn1c2c(c3ccc(OC)cc31)C(=O)CCC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00fq02zk19dd5fcf7sm7",
"routeId": "cmisc00fp02zj19ddlkjn129b",
"moleculeId": "rwghvg1v7kwt5qwy8x1d9ki0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080097108A1;0138;566547\",\"rsmi\":\"O[C:10](=[O:11])[CH2:12][n:13]1[c:14]2[cH:15][c:16]([O:17][CH3:18])[cH:19][cH:20][c:21]2[c:22]2[c:23]1[CH2:24][CH2:25][CH2:26][C:27]2=[O:28].[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][CH2:6][CH2:7][CH2:8][CH3:9]>CCN(C(C)C)C(C)C.CN(C)C=O.ClCCCl.On1nnc2ccccc21>[CH3:1][CH2:2][CH2:3][CH2:4][N:5]([CH2:6][CH2:7][CH2:8][CH3:9])[C:10](=[O:11])[CH2:12][n:13]1[c:14]2[cH:15][c:16]([O:17][CH3:18])[cH:19][cH:20][c:21]2[c:22]2[c:23]1[CH2:24][CH2:25][CH2:26][C:27]2=[O:28]\"}",
"molecule": {
"id": "rwghvg1v7kwt5qwy8x1d9ki0",
"inchikey": "SFBKZLSEPHMUFQ-UHFFFAOYSA-N",
"smiles": "CCCCN(CCCC)C(=O)Cn1c2c(c3ccc(OC)cc31)C(=O)CCC2"
},
"children": [
{
"id": "cmisc00fq02zl19ddla8aw7bg",
"routeId": "cmisc00fp02zj19ddlkjn129b",
"moleculeId": "p0716feo1pri79k5fq0rvnnu",
"parentId": "cmisc00fq02zk19dd5fcf7sm7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p0716feo1pri79k5fq0rvnnu",
"inchikey": "JQVDAXLFBXTEQA-UHFFFAOYSA-N",
"smiles": "CCCCNCCCC"
},
"children": []
},
{
"id": "cmisc00fq02zm19ddi6nsvvbx",
"routeId": "cmisc00fp02zj19ddlkjn129b",
"moleculeId": "gjnm33dwdckvf9sghtp2zydq",
"parentId": "cmisc00fq02zk19dd5fcf7sm7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080097108A1;0137;566546\",\"rsmi\":\"CC[O:13][C:11]([CH2:10][n:9]1[c:7]2[c:6]([cH:5][cH:4][c:3]([O:2][CH3:1])[cH:8]2)[c:15]2[c:14]1[CH2:20][CH2:19][CH2:18][C:16]2=[O:17])=[O:12]>CO.O.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[n:9]([CH2:10][C:11](=[O:12])[OH:13])[c:14]1[c:15]2[C:16](=[O:17])[CH2:18][CH2:19][CH2:20]1\"}",
"molecule": {
"id": "gjnm33dwdckvf9sghtp2zydq",
"inchikey": "VWUKBQLHXNKODO-UHFFFAOYSA-N",
"smiles": "COc1ccc2c3c(n(CC(=O)O)c2c1)CCCC3=O"
},
"children": [
{
"id": "cmisc00fq02zn19ddfmzvnsip",
"routeId": "cmisc00fp02zj19ddlkjn129b",
"moleculeId": "whpxl4i3tkkcf4zrtldr33rx",
"parentId": "cmisc00fq02zm19ddi6nsvvbx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080097108A1;0136;566545\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[nH:7]1[c:8]2[cH:9][c:10]([O:11][CH3:12])[cH:13][cH:14][c:15]2[c:16]2[c:17]1[CH2:18][CH2:19][CH2:20][C:21]2=[O:22]>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[c:8]2[cH:9][c:10]([O:11][CH3:12])[cH:13][cH:14][c:15]2[c:16]2[c:17]1[CH2:18][CH2:19][CH2:20][C:21]2=[O:22]\"}",
"molecule": {
"id": "whpxl4i3tkkcf4zrtldr33rx",
"inchikey": "OAFJJGNAJPRODD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cn1c2c(c3ccc(OC)cc31)C(=O)CCC2"
},
"children": [
{
"id": "cmisc00fq02zo19ddnmlg16i2",
"routeId": "cmisc00fp02zj19ddlkjn129b",
"moleculeId": "dm7clmt4s3j51ahty4s8dwwt",
"parentId": "cmisc00fq02zn19ddfmzvnsip",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dm7clmt4s3j51ahty4s8dwwt",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"children": []
},
{
"id": "cmisc00fr02zp19dd88l34u6p",
"routeId": "cmisc00fp02zj19ddlkjn129b",
"moleculeId": "br3by0e34vl0l1wl07o3jgx3",
"parentId": "cmisc00fq02zn19ddfmzvnsip",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080097108A1;0131;566543\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:9][C:10]2=[CH:11][C:12](=[O:13])[CH2:14][CH2:15][CH2:16]2)[cH:8]1>CC#N.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O.[Cu+2].[Pd+2]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[nH:9][c:10]1[c:11]2[C:12](=[O:13])[CH2:14][CH2:15][CH2:16]1\"}",
"molecule": {
"id": "br3by0e34vl0l1wl07o3jgx3",
"inchikey": "SLFIUWOTWFAOJQ-UHFFFAOYSA-N",
"smiles": "COc1ccc2c3c([nH]c2c1)CCCC3=O"
},
"children": [
{
"id": "cmisc00fr02zq19ddnmfb14ca",
"routeId": "cmisc00fp02zj19ddlkjn129b",
"moleculeId": "kjv5byfhcb9yq65yxr9c2qlt",
"parentId": "cmisc00fr02zp19dd88l34u6p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080097108A1;0130;566542\",\"rsmi\":\"O=[C:9]1[CH2:10][C:11](=[O:12])[CH2:13][CH2:14][CH2:15]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH2:8])[cH:16]1>O>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:8][C:9]2=[CH:10][C:11](=[O:12])[CH2:13][CH2:14][CH2:15]2)[cH:16]1\"}",
"molecule": {
"id": "kjv5byfhcb9yq65yxr9c2qlt",
"inchikey": "YVMLXSGRSJGSRG-UHFFFAOYSA-N",
"smiles": "COc1cccc(NC2=CC(=O)CCC2)c1"
},
"children": [
{
"id": "cmisc00fr02zr19ddrhg2yv4d",
"routeId": "cmisc00fp02zj19ddlkjn129b",
"moleculeId": "ir8a00mqfhx000ou3rdobe3a",
"parentId": "cmisc00fr02zq19ddnmfb14ca",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ir8a00mqfhx000ou3rdobe3a",
"inchikey": "NCBZRJODKRCREW-UHFFFAOYSA-N",
"smiles": "COc1cccc(N)c1"
},
"children": []
},
{
"id": "cmisc00fr02zs19ddceczt65y",
"routeId": "cmisc00fp02zj19ddlkjn129b",
"moleculeId": "z0tcajvby8xbk0uphs8xpbhz",
"parentId": "cmisc00fr02zq19ddnmfb14ca",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z0tcajvby8xbk0uphs8xpbhz",
"inchikey": "HJSLFCCWAKVHIW-UHFFFAOYSA-N",
"smiles": "O=C1CCCC(=O)C1"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}