Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1cccc(OCCN(C)C)c1
InChiKey
GVZAEOWXGPXLLH-UHFFFAOYSA-N
Route Content Hash
884e5f861bbce22d9d46bacb15620d04b0ff33b2284045a618f74621797154c8
Route Signature
26214d2de95270fb27814b1b7a1f96098d1614aa5460e39584b0e1f70a5ad39d
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cu300jfa8ddeju9rskv",
"signature": "31f8696361ce1c2ac836b0225fa1bc957287d8856c0f6dbf5aaf8c322dfbd5b1",
"contentHash": "65333127fc5af93c2f9afcd9a0890009ba5436de639048aa5e44ef08ec710eb1",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cu200jca8ddla7csu7o",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04636",
"moleculeId": "ocgw8ofqxmvh35i79do1nd7d",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ocgw8ofqxmvh35i79do1nd7d",
"inchikey": "GVZAEOWXGPXLLH-UHFFFAOYSA-N",
"smiles": "CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1cccc(OCCN(C)C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0cu400jga8ddr5ldn6e2",
"routeId": "cmisc0cu300jfa8ddeju9rskv",
"moleculeId": "ocgw8ofqxmvh35i79do1nd7d",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080306036A1;0237;641311\",\"rsmi\":\"O=[C:16]([c:17]1[cH:18][cH:19][c:20]([OH:21])[cH:22][cH:23]1)[c:24]1[cH:25][cH:26][c:27]([OH:28])[cH:29][cH:30]1.O=[C:3]([CH2:2][CH3:1])[c:4]1[cH:5][c:6]([O:7][CH2:8][CH2:9][N:10]([CH3:11])[CH3:12])[cH:13][cH:14][cH:15]1>C1CCOC1.Cl.Cl[Ti](Cl)(Cl)Cl.[Zn]>[CH3:1][CH2:2][C:3]([c:4]1[cH:5][c:6]([O:7][CH2:8][CH2:9][N:10]([CH3:11])[CH3:12])[cH:13][cH:14][cH:15]1)=[C:16]([c:17]1[cH:18][cH:19][c:20]([OH:21])[cH:22][cH:23]1)[c:24]1[cH:25][cH:26][c:27]([OH:28])[cH:29][cH:30]1\"}",
"molecule": {
"id": "ocgw8ofqxmvh35i79do1nd7d",
"inchikey": "GVZAEOWXGPXLLH-UHFFFAOYSA-N",
"smiles": "CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1cccc(OCCN(C)C)c1"
},
"children": [
{
"id": "cmisc0cu400jha8ddpkd1wqv3",
"routeId": "cmisc0cu300jfa8ddeju9rskv",
"moleculeId": "ndbxjzz3cdwgz00kzz0zofmv",
"parentId": "cmisc0cu400jga8ddr5ldn6e2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080306036A1;0236;641310\",\"rsmi\":\"Cl[CH2:9][CH2:10][N:11]([CH3:12])[CH3:13].[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([OH:8])[cH:14][cH:15][cH:16]1>CC(C)=O.Cl.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH2:9][CH2:10][N:11]([CH3:12])[CH3:13])[cH:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "ndbxjzz3cdwgz00kzz0zofmv",
"inchikey": "UUJSVTCRPIDXPV-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1cccc(OCCN(C)C)c1"
},
"children": [
{
"id": "cmisc0cu400jja8dd17w4wdkl",
"routeId": "cmisc0cu300jfa8ddeju9rskv",
"moleculeId": "ob8i81sjvam3phfr3hfzl3x5",
"parentId": "cmisc0cu400jha8ddpkd1wqv3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ob8i81sjvam3phfr3hfzl3x5",
"inchikey": "YXOGDBMOFMQLEU-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1cccc(O)c1"
},
"children": []
},
{
"id": "cmisc0cu400jka8ddbqlfkjrz",
"routeId": "cmisc0cu300jfa8ddeju9rskv",
"moleculeId": "sg5uircrwlsw5qs28rcz1i4i",
"parentId": "cmisc0cu400jha8ddpkd1wqv3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sg5uircrwlsw5qs28rcz1i4i",
"inchikey": "WQMAANNAZKNUDL-UHFFFAOYSA-N",
"smiles": "CN(C)CCCl"
},
"children": []
}
]
},
{
"id": "cmisc0cu400jia8dd673q6n9e",
"routeId": "cmisc0cu300jfa8ddeju9rskv",
"moleculeId": "e4bu123dsn5z2hic0km2dbbp",
"parentId": "cmisc0cu400jga8ddr5ldn6e2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e4bu123dsn5z2hic0km2dbbp",
"inchikey": "RXNYJUSEXLAVNQ-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(O)cc1)c1ccc(O)cc1"
},
"children": []
}
]
}
}