Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12
InChiKey
LWGUASZLXHYWIV-UHFFFAOYSA-N
Route Signature
9fa195fa9ca2dc8b1b7f7e0f41e0de9eb39a27372ad04972c33c5318c9bbb380
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d0x01a9a8dd5h1yjioz",
"signature": "430c0087a027d1a6fd6b28928963a62f45cf8dffbfd7a4219996217a8cc0e1e5",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0d0v01a1a8ddzqslnfsz",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04800",
"moleculeId": "fywn9vl6nn7brny924owokke",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "fywn9vl6nn7brny924owokke",
"inchikey": "LWGUASZLXHYWIV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0d0x01aaa8ddf6ymy6m2",
"routeId": "cmisc0d0x01a9a8dd5h1yjioz",
"moleculeId": "fywn9vl6nn7brny924owokke",
"parentId": null,
"reactionStepId": "jhtbwzqrgtuhtqmnpmaxvb3t",
"isLeaf": false,
"molecule": {
"id": "fywn9vl6nn7brny924owokke",
"inchikey": "LWGUASZLXHYWIV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12"
},
"reactionStep": {
"id": "jhtbwzqrgtuhtqmnpmaxvb3t",
"reactionHash": "5247643b75328cf74d6eb11f20f8202283e9757cf639ee2dea2afecf6841f824",
"template": null,
"metadata": "{\"ID\":\"US20070037854A1;0060;431800\",\"rsmi\":\"Cl[S:12](=[O:13])(=[O:14])[c:15]1[cH:16][c:17]([C:18]#[N:19])[cH:20][cH:21][cH:22]1.[CH3:1][c:2]1[c:3]2[c:4]([C:5]#[N:6])[cH:7][nH:8][c:9]2[c:10]([NH2:11])[cH:23][cH:24]1>CCC(C)O.COC(C)=O.Cl.O.c1ccncc1>[CH3:1][c:2]1[c:3]2[c:4]([C:5]#[N:6])[cH:7][nH:8][c:9]2[c:10]([NH:11][S:12](=[O:13])(=[O:14])[c:15]2[cH:16][c:17]([C:18]#[N:19])[cH:20][cH:21][cH:22]2)[cH:23][cH:24]1\"}"
},
"children": [
{
"id": "cmisc0d0x01aba8dd1prgj3w4",
"routeId": "cmisc0d0x01a9a8dd5h1yjioz",
"moleculeId": "p4cpjhe219w0yad9meuwq9su",
"parentId": "cmisc0d0x01aaa8ddf6ymy6m2",
"reactionStepId": "tp4acrpomi31jzp97gza5fpn",
"isLeaf": false,
"molecule": {
"id": "p4cpjhe219w0yad9meuwq9su",
"inchikey": "SHVBJIBHAKCNMY-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)c2[nH]cc(C#N)c12"
},
"reactionStep": {
"id": "tp4acrpomi31jzp97gza5fpn",
"reactionHash": "3080c44fe9b3fd3f936a5226235769b11f08640fd7a016e8446ad1152c541389",
"template": null,
"metadata": "{\"ID\":\"US20070037854A1;0053;431799\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[c:9]2[c:3]([c:2]([CH3:1])[cH:13][cH:12]1)[c:4]([C:5]#[N:6])[cH:7][nH:8]2>C.CCOC(C)=O.CO.COCCOC.O.[Pd]>[CH3:1][c:2]1[c:3]2[c:4]([C:5]#[N:6])[cH:7][nH:8][c:9]2[c:10]([NH2:11])[cH:12][cH:13]1\"}"
},
"children": [
{
"id": "cmisc0d0y01ada8dd4660sckw",
"routeId": "cmisc0d0x01a9a8dd5h1yjioz",
"moleculeId": "fce712pa705y045i191maue7",
"parentId": "cmisc0d0x01aba8dd1prgj3w4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fce712pa705y045i191maue7",
"inchikey": "XDNBPEYPQDBCIK-UHFFFAOYSA-N",
"smiles": "Cc1ccc([N+](=O)[O-])c2[nH]cc(C#N)c12"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0d0x01aca8ddw532ephv",
"routeId": "cmisc0d0x01a9a8dd5h1yjioz",
"moleculeId": "x58orul2rwhob84jn020krvi",
"parentId": "cmisc0d0x01aaa8ddf6ymy6m2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "x58orul2rwhob84jn020krvi",
"inchikey": "BHNRGBRMCNHNQD-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(S(=O)(=O)Cl)c1"
},
"reactionStep": null,
"children": []
}
]
}
}