Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(OCCCS(C)(=O)=O)ccc1N
InChiKey
WGRXXVJBRWLNAN-UHFFFAOYSA-N
Route Content Hash
0e958fc7ae7656620e5df883b0c67d28c7614579eeb9b08e7abf7490834591a9
Route Signature
28ad7d26ee6bcaa3b32eee680343b719a3fc516408024302745be3a7c8f64e23
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwu600lqzfddyyxs69am",
"signature": "28ad7d26ee6bcaa3b32eee680343b719a3fc516408024302745be3a7c8f64e23",
"contentHash": "0e958fc7ae7656620e5df883b0c67d28c7614579eeb9b08e7abf7490834591a9",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwu600lpzfddfhr7ehtu",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-03169",
"moleculeId": "d3gmu1gcl825ezx99zy7t4oc",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "d3gmu1gcl825ezx99zy7t4oc",
"inchikey": "WGRXXVJBRWLNAN-UHFFFAOYSA-N",
"smiles": "COc1cc(OCCCS(C)(=O)=O)ccc1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwu700lrzfddyincp29i",
"routeId": "cmisbzwu600lqzfddyyxs69am",
"moleculeId": "d3gmu1gcl825ezx99zy7t4oc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110130398A1;0707;1063577\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[cH:17][c:8]([O:9][CH2:10][CH2:11][CH2:12][S:13]([CH3:14])(=[O:15])=[O:16])[cH:7][cH:6]1>CO.[Pd]>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][S:13]([CH3:14])(=[O:15])=[O:16])[cH:17]1\"}",
"molecule": {
"id": "d3gmu1gcl825ezx99zy7t4oc",
"inchikey": "WGRXXVJBRWLNAN-UHFFFAOYSA-N",
"smiles": "COc1cc(OCCCS(C)(=O)=O)ccc1N"
},
"children": [
{
"id": "cmisbzwu700lszfddm2z86a57",
"routeId": "cmisbzwu600lqzfddyyxs69am",
"moleculeId": "hijvsyc5ioh4t8xj4xypmt1e",
"parentId": "cmisbzwu700lrzfddyincp29i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110130398A1;0706;1063576\",\"rsmi\":\"CS(=O)(=O)O[CH2:12][CH2:13][CH2:14][S:15]([CH3:16])(=[O:17])=[O:18].[CH3:1][O:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][cH:9][c:10]([OH:11])[cH:19]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][cH:9][c:10]([O:11][CH2:12][CH2:13][CH2:14][S:15]([CH3:16])(=[O:17])=[O:18])[cH:19]1\"}",
"molecule": {
"id": "hijvsyc5ioh4t8xj4xypmt1e",
"inchikey": "QEMWOHHSPHLSTP-UHFFFAOYSA-N",
"smiles": "COc1cc(OCCCS(C)(=O)=O)ccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisbzwu700ltzfdd2ppel86q",
"routeId": "cmisbzwu600lqzfddyyxs69am",
"moleculeId": "to2jrvjlurl86blt59q6wcrb",
"parentId": "cmisbzwu700lszfddm2z86a57",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110130398A1;0566;1063525\",\"rsmi\":\"F[c:10]1[cH:9][cH:8][c:4]([N+:5](=[O:6])[O-:7])[c:3]([O:2][CH3:1])[cH:12]1.[OH2:11]>CS(C)=O.Cl.[Na+]>[CH3:1][O:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][cH:9][c:10]([OH:11])[cH:12]1\"}",
"molecule": {
"id": "to2jrvjlurl86blt59q6wcrb",
"inchikey": "VDQSACYMBGQMFC-UHFFFAOYSA-N",
"smiles": "COc1cc(O)ccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisbzwu700lvzfddettl8g8f",
"routeId": "cmisbzwu600lqzfddyyxs69am",
"moleculeId": "lylpqndk9mei7hd2d65gk993",
"parentId": "cmisbzwu700ltzfdd2ppel86q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lylpqndk9mei7hd2d65gk993",
"inchikey": "WLKUSVNHZXUEFO-UHFFFAOYSA-N",
"smiles": "COc1cc(F)ccc1[N+](=O)[O-]"
},
"children": []
},
{
"id": "cmisbzwu800lwzfdd9ft19csa",
"routeId": "cmisbzwu600lqzfddyyxs69am",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbzwu700ltzfdd2ppel86q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
},
{
"id": "cmisbzwu700luzfddlcmghcvv",
"routeId": "cmisbzwu600lqzfddyyxs69am",
"moleculeId": "cd1fispsduytx1xi9tj3rff8",
"parentId": "cmisbzwu700lszfddm2z86a57",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110130398A1;0705;1063575\",\"rsmi\":\"Cl[S:9]([CH3:10])(=[O:11])=[O:12].[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][CH2:6][CH2:7][OH:8]>CCN(CC)CC.ClCCl.O>[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][CH2:6][CH2:7][O:8][S:9]([CH3:10])(=[O:11])=[O:12]\"}",
"molecule": {
"id": "cd1fispsduytx1xi9tj3rff8",
"inchikey": "BZQGPGKJLOOSFU-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)CCCOS(C)(=O)=O"
},
"children": [
{
"id": "cmisbzwu800lxzfdd3o7z76bp",
"routeId": "cmisbzwu600lqzfddyyxs69am",
"moleculeId": "i3ko1zsed7z138pink3slk7u",
"parentId": "cmisbzwu700luzfddlcmghcvv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3ko1zsed7z138pink3slk7u",
"inchikey": "XPXXXQZNUQAFQY-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)CCCO"
},
"children": []
},
{
"id": "cmisbzwu800lyzfddoxat4fqz",
"routeId": "cmisbzwu600lqzfddyyxs69am",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisbzwu700luzfddlcmghcvv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
}
]
}
]
}
}