Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)c1cccc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)c12
InChiKey
DECCKKLOZSVFOG-UHFFFAOYSA-N
Route Content Hash
58eb6dcbd05c4ec7efba4d985db56e0421cac58e199a866162943de43382fe52
Route Signature
078b068603f3e878e4ea73efaae5b3ec26cb79bd94aa75ed2ba7eebec5e899e6
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09xa006w7qdd8j1i172z",
"signature": "078b068603f3e878e4ea73efaae5b3ec26cb79bd94aa75ed2ba7eebec5e899e6",
"contentHash": "58eb6dcbd05c4ec7efba4d985db56e0421cac58e199a866162943de43382fe52",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09x9006v7qddwxlcjhd6",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08755",
"moleculeId": "t9onij2195ezffknsk0xipur",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "t9onij2195ezffknsk0xipur",
"inchikey": "DECCKKLOZSVFOG-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cccc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09xa006x7qddiqsta04k",
"routeId": "cmisc09xa006w7qdd8j1i172z",
"moleculeId": "t9onij2195ezffknsk0xipur",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070010537A1;2952;422021\",\"rsmi\":\"O[C:2](=[O:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[c:10](=[O:11])[n:12](-[c:13]1[c:14]([Cl:15])[cH:16][cH:17][c:18]([S:19](=[O:20])(=[O:21])[N:22]3[CH2:23][CH2:24][CH2:25][c:26]4[cH:27][cH:28][cH:29][cH:30][c:31]43)[cH:32]1)[c:33](=[O:34])[nH:35]2.[NH3:1]>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.O.O=C(O)O.On1nnc2ccccc21.N>[NH2:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[c:10](=[O:11])[n:12](-[c:13]1[c:14]([Cl:15])[cH:16][cH:17][c:18]([S:19](=[O:20])(=[O:21])[N:22]3[CH2:23][CH2:24][CH2:25][c:26]4[cH:27][cH:28][cH:29][cH:30][c:31]43)[cH:32]1)[c:33](=[O:34])[nH:35]2\"}",
"molecule": {
"id": "t9onij2195ezffknsk0xipur",
"inchikey": "DECCKKLOZSVFOG-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cccc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)c12"
},
"children": [
{
"id": "cmisc09xa006y7qdd665epoeq",
"routeId": "cmisc09xa006w7qdd8j1i172z",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc09xa006x7qddiqsta04k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisc09xa006z7qddn2d1bz6k",
"routeId": "cmisc09xa006w7qdd8j1i172z",
"moleculeId": "o3wha0donx6gyi8b5rr1fl7z",
"parentId": "cmisc09xa006x7qddiqsta04k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070010537A1;2609;421979\",\"rsmi\":\"C[O:3][C:2](=[O:1])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[c:10](=[O:11])[n:12](-[c:13]1[c:14]([Cl:15])[cH:16][cH:17][c:18]([S:19](=[O:20])(=[O:21])[N:22]3[CH2:23][CH2:24][CH2:25][c:26]4[cH:27][cH:28][cH:29][cH:30][c:31]43)[cH:32]1)[c:33](=[O:34])[nH:35]2>C1CCOC1.CO.Cl.O.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[c:10](=[O:11])[n:12](-[c:13]1[c:14]([Cl:15])[cH:16][cH:17][c:18]([S:19](=[O:20])(=[O:21])[N:22]3[CH2:23][CH2:24][CH2:25][c:26]4[cH:27][cH:28][cH:29][cH:30][c:31]43)[cH:32]1)[c:33](=[O:34])[nH:35]2\"}",
"molecule": {
"id": "o3wha0donx6gyi8b5rr1fl7z",
"inchikey": "YGXKOJVQIUDLIN-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cccc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)c12"
},
"children": [
{
"id": "cmisc09xb00707qdd32uk9xwl",
"routeId": "cmisc09xa006w7qdd8j1i172z",
"moleculeId": "cf4ssrxd6ygcjv8gm40njgjd",
"parentId": "cmisc09xa006z7qddn2d1bz6k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cf4ssrxd6ygcjv8gm40njgjd",
"inchikey": "RESIQJWZBNPIFS-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)ccc3Cl)c(=O)c12"
},
"children": []
}
]
}
]
}
}