Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(N)ccc1OCCOCCNC(=O)OC(C)(C)C
InChiKey
ZKKSRRDBWDPAEX-UHFFFAOYSA-N
Route Content Hash
db43126ab4b6732a4c2780baf5658abc255209667e3233d9821b80abadf09a5d
Route Signature
a89d76ac6fcfcd367000f857ff862294babdcff72ad0606b743927d8431f1d3e
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc006z020r19ddd4dj6pgh",
"signature": "a89d76ac6fcfcd367000f857ff862294babdcff72ad0606b743927d8431f1d3e",
"contentHash": "db43126ab4b6732a4c2780baf5658abc255209667e3233d9821b80abadf09a5d",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc006y020q19dd84f18766",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02203",
"moleculeId": "eu0pyoakfljtq4sg77u6ypa4",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "eu0pyoakfljtq4sg77u6ypa4",
"inchikey": "ZKKSRRDBWDPAEX-UHFFFAOYSA-N",
"smiles": "COc1cc(N)ccc1OCCOCCNC(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc006z020s19ddqjtzr4ey",
"routeId": "cmisc006z020r19ddd4dj6pgh",
"moleculeId": "eu0pyoakfljtq4sg77u6ypa4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150352108A1;0627;1798248\",\"rsmi\":\"O=[N+:22]([O-])[c:21]1[cH:20][cH:19][c:4]([O:5][CH2:6][CH2:7][O:8][CH2:9][CH2:10][NH:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[c:3]([O:2][CH3:1])[cH:23]1>CO.[Pd]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH2:7][O:8][CH2:9][CH2:10][NH:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[cH:19][cH:20][c:21]([NH2:22])[cH:23]1\"}",
"molecule": {
"id": "eu0pyoakfljtq4sg77u6ypa4",
"inchikey": "ZKKSRRDBWDPAEX-UHFFFAOYSA-N",
"smiles": "COc1cc(N)ccc1OCCOCCNC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc006z020t19ddiwzhr0go",
"routeId": "cmisc006z020r19ddd4dj6pgh",
"moleculeId": "gha0quhkekokf6xrjgm06h3p",
"parentId": "cmisc006z020s19ddqjtzr4ey",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150352108A1;0643;1798256\",\"rsmi\":\"CS(=O)(=O)O[CH2:6][CH2:7][O:8][CH2:9][CH2:10][NH:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18].[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:19][cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH2:7][O:8][CH2:9][CH2:10][NH:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[cH:19][cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25]1\"}",
"molecule": {
"id": "gha0quhkekokf6xrjgm06h3p",
"inchikey": "XCEQQZVYMJRJEQ-UHFFFAOYSA-N",
"smiles": "COc1cc([N+](=O)[O-])ccc1OCCOCCNC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc006z020u19ddqxpf7ook",
"routeId": "cmisc006z020r19ddd4dj6pgh",
"moleculeId": "vm68snwxyz519c25vwhver6d",
"parentId": "cmisc006z020t19ddiwzhr0go",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150352108A1;0641;1798255\",\"rsmi\":\"Cl[S:15]([CH3:16])(=[O:17])=[O:18].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][OH:14]>CCN(CC)CC.ClCCl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][O:14][S:15]([CH3:16])(=[O:17])=[O:18]\"}",
"molecule": {
"id": "vm68snwxyz519c25vwhver6d",
"inchikey": "ZDLSZXWATPDDQS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCOCCOS(C)(=O)=O"
},
"children": [
{
"id": "cmisc0070020w19ddmoet7ltx",
"routeId": "cmisc006z020r19ddd4dj6pgh",
"moleculeId": "gr9uj8wpemkv111gdisjttz4",
"parentId": "cmisc006z020u19ddqxpf7ook",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150352108A1;0639;1798254\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][OH:14]>ClC(Cl)Cl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][OH:14]\"}",
"molecule": {
"id": "gr9uj8wpemkv111gdisjttz4",
"inchikey": "KSFVNEXYCULLEJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCOCCO"
},
"children": [
{
"id": "cmisc0070020y19ddx8cd3kdz",
"routeId": "cmisc006z020r19ddd4dj6pgh",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc0070020w19ddmoet7ltx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc0070020z19ddb1r3id7d",
"routeId": "cmisc006z020r19ddd4dj6pgh",
"moleculeId": "aj62wtmn8p0vk20k3v1486l4",
"parentId": "cmisc0070020w19ddmoet7ltx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "aj62wtmn8p0vk20k3v1486l4",
"inchikey": "GIAFURWZWWWBQT-UHFFFAOYSA-N",
"smiles": "NCCOCCO"
},
"children": []
}
]
},
{
"id": "cmisc0070020x19ddv3h9vpyg",
"routeId": "cmisc006z020r19ddd4dj6pgh",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc006z020u19ddqxpf7ook",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisc006z020v19ddk8sqn6ku",
"routeId": "cmisc006z020r19ddd4dj6pgh",
"moleculeId": "cww4iqbhafcy3qlf5ub2cg9r",
"parentId": "cmisc006z020t19ddiwzhr0go",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cww4iqbhafcy3qlf5ub2cg9r",
"inchikey": "IZLVFLOBTPURLP-UHFFFAOYSA-N",
"smiles": "COc1cc([N+](=O)[O-])ccc1O"
},
"children": []
}
]
}
]
}
}