Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)C1CCc2ccc(C3CCCCC3)cc2C1=O
InChiKey
CPZFGWHUXLMSPE-UHFFFAOYSA-N
Route Content Hash
186f96b6ff1213d3f19726fd127fa5a067926e4e77fc11b48466593859727744
Route Signature
c3f2dcd6f6e2dad81a32333242199b471125223e8d6acda120d8be863c1edae2
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": "cmisc0a9w01ey7qddsa00dpd9",
"signature": "c3f2dcd6f6e2dad81a32333242199b471125223e8d6acda120d8be863c1edae2",
"contentHash": "186f96b6ff1213d3f19726fd127fa5a067926e4e77fc11b48466593859727744",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0a9w01ex7qdddrfre96s",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06382",
"moleculeId": "c0uij7fvizj2f3fmj5m5slgs",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "c0uij7fvizj2f3fmj5m5slgs",
"inchikey": "CPZFGWHUXLMSPE-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCc2ccc(C3CCCCC3)cc2C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a9x01ez7qddh7echve7",
"routeId": "cmisc0a9w01ey7qddsa00dpd9",
"moleculeId": "c0uij7fvizj2f3fmj5m5slgs",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05716944;;397860\",\"rsmi\":\"CO[C:3]([O:2][CH3:1])=[O:4].[CH2:5]1[CH2:6][CH2:7][c:8]2[cH:9][cH:10][c:11]([CH:12]3[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]3)[cH:18][c:19]2[C:20]1=[O:21]>CO.[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][c:8]2[cH:9][cH:10][c:11]([CH:12]3[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]3)[cH:18][c:19]2[C:20]1=[O:21]\"}",
"molecule": {
"id": "c0uij7fvizj2f3fmj5m5slgs",
"inchikey": "CPZFGWHUXLMSPE-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCc2ccc(C3CCCCC3)cc2C1=O"
},
"children": [
{
"id": "cmisc0a9x01f07qdd2g0grh7a",
"routeId": "cmisc0a9w01ey7qddsa00dpd9",
"moleculeId": "cr4ls4wsc6cevq0657xqlbmc",
"parentId": "cmisc0a9x01ez7qddh7echve7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cr4ls4wsc6cevq0657xqlbmc",
"inchikey": "IEJIGPNLZYLLBP-UHFFFAOYSA-N",
"smiles": "COC(=O)OC"
},
"children": []
},
{
"id": "cmisc0a9x01f17qdd5kdwauyw",
"routeId": "cmisc0a9w01ey7qddsa00dpd9",
"moleculeId": "o6rvdsjhd8bhvblpn36o2dbw",
"parentId": "cmisc0a9x01ez7qddh7echve7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05716944;;397859\",\"rsmi\":\"O[C:2](=[O:1])[CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]2)[cH:16][cH:17]1>Cc1ccccc1.O=S(Cl)Cl.c1ccncc1>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][c:6]2[cH:7][cH:8][c:9]([CH:10]3[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]3)[cH:16][c:17]21\"}",
"molecule": {
"id": "o6rvdsjhd8bhvblpn36o2dbw",
"inchikey": "KOBCCFWRXKRBJZ-UHFFFAOYSA-N",
"smiles": "O=C1CCCc2ccc(C3CCCCC3)cc21"
},
"children": [
{
"id": "cmisc0a9x01f27qddcf7x65vs",
"routeId": "cmisc0a9w01ey7qddsa00dpd9",
"moleculeId": "vy7tbx14s38ns7uijmnoktfu",
"parentId": "cmisc0a9x01f17qdd5kdwauyw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05716944;;397858\",\"rsmi\":\"O=[C:6]([CH2:5][CH2:4][C:2](=[O:1])[OH:3])[c:7]1[cH:8][cH:9][c:10]([CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[cH:17][cH:18]1>C.CC(=O)O.[O-][Cl+3]([O-])([O-])O.[Pd]>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][c:7]1[cH:8][cH:9][c:10]([CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "vy7tbx14s38ns7uijmnoktfu",
"inchikey": "ZSAFGAFKVCMCIQ-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCc1ccc(C2CCCCC2)cc1"
},
"children": [
{
"id": "cmisc0a9x01f37qdd3tv8a3fw",
"routeId": "cmisc0a9w01ey7qddsa00dpd9",
"moleculeId": "l44mzgtfa2blqqkxqnpuq58m",
"parentId": "cmisc0a9x01f27qddcf7x65vs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05716944;;397857\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][CH2:5][C:6](=[O:7])[c:8]1[cH:9][cH:10][c:11]([CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[cH:18][cH:19]1>CO.Cl.O.[K+].O>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][C:6](=[O:7])[c:8]1[cH:9][cH:10][c:11]([CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[cH:18][cH:19]1\"}",
"molecule": {
"id": "l44mzgtfa2blqqkxqnpuq58m",
"inchikey": "QFDYKCAHHQKPSB-UHFFFAOYSA-N",
"smiles": "O=C(O)CCC(=O)c1ccc(C2CCCCC2)cc1"
},
"children": [
{
"id": "cmisc0a9x01f47qdd5qj57l7r",
"routeId": "cmisc0a9w01ey7qddsa00dpd9",
"moleculeId": "k2bwdq9o6yv2qtv1tqyh9xbw",
"parentId": "cmisc0a9x01f37qdd3tv8a3fw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k2bwdq9o6yv2qtv1tqyh9xbw",
"inchikey": "UAJBFBUAHOWZRI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCC(=O)c1ccc(C2CCCCC2)cc1"
},
"children": []
}
]
}
]
}
]
}
]
}
}