Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2c2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1O
InChiKey
GUFDJFBFWRYDGH-UHFFFAOYSA-N
Route Content Hash
0763ba467afa72083093f61dbfbf2b51efe4238cb71d5f9c1687f1b693d1cdd4
Route Signature
0e6aa90da2fcffcc991c22816cc2913cd65575489a0c53a920f425cf70724db0
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a76015l7qdd2rf0ydsc",
"signature": "0e6aa90da2fcffcc991c22816cc2913cd65575489a0c53a920f425cf70724db0",
"contentHash": "0763ba467afa72083093f61dbfbf2b51efe4238cb71d5f9c1687f1b693d1cdd4",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a75015k7qddgrsaldwh",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04098",
"moleculeId": "x8pz1tnd1zzjjmkdylssmwmd",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "x8pz1tnd1zzjjmkdylssmwmd",
"inchikey": "GUFDJFBFWRYDGH-UHFFFAOYSA-N",
"smiles": "CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2c2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a76015m7qddwwq8hieo",
"routeId": "cmisc0a76015l7qdd2rf0ydsc",
"moleculeId": "x8pz1tnd1zzjjmkdylssmwmd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120208817A1;0345;1256558\",\"rsmi\":\"O=[C:18]([c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[CH2:25][c:26]1[cH:27][c:28]([Cl:29])[c:30]([Cl:31])[cH:32][cH:33]1.O=[CH:13][c:12]1[cH:11][c:7]([N+:8](=[O:9])[O-:10])[c:5]([OH:6])[c:4]([O:3][CH2:2][CH3:1])[cH:34]1.[NH2:14][C:15](=[O:16])[NH2:17]>CCO.Cl>[CH3:1][CH2:2][O:3][c:4]1[c:5]([OH:6])[c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12]([CH:13]2[NH:14][C:15](=[O:16])[NH:17][C:18]([c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)=[C:25]2[c:26]2[cH:27][c:28]([Cl:29])[c:30]([Cl:31])[cH:32][cH:33]2)[cH:34]1\"}",
"molecule": {
"id": "x8pz1tnd1zzjjmkdylssmwmd",
"inchikey": "GUFDJFBFWRYDGH-UHFFFAOYSA-N",
"smiles": "CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2c2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1O"
},
"children": [
{
"id": "cmisc0a76015n7qddc0a9gyvs",
"routeId": "cmisc0a76015l7qdd2rf0ydsc",
"moleculeId": "dirc9l48cdzmjtgtcj243n5c",
"parentId": "cmisc0a76015m7qddwwq8hieo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dirc9l48cdzmjtgtcj243n5c",
"inchikey": "MDWLNBVKBMKTKN-UHFFFAOYSA-N",
"smiles": "CCOc1cc(C=O)cc([N+](=O)[O-])c1O"
},
"children": []
},
{
"id": "cmisc0a76015o7qddo8ghqu6a",
"routeId": "cmisc0a76015l7qdd2rf0ydsc",
"moleculeId": "ggoruf12qu4vf8zhy8knsgl7",
"parentId": "cmisc0a76015m7qddwwq8hieo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ggoruf12qu4vf8zhy8knsgl7",
"inchikey": "XSQUKJJJFZCRTK-UHFFFAOYSA-N",
"smiles": "NC(N)=O"
},
"children": []
},
{
"id": "cmisc0a76015p7qddpjv3bkz6",
"routeId": "cmisc0a76015l7qdd2rf0ydsc",
"moleculeId": "y6peurnnvzzjwrxhkmbs064v",
"parentId": "cmisc0a76015m7qddwwq8hieo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120208817A1;0677;1256696\",\"rsmi\":\"Br[Mg][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1.CON(C)[C:2](=[O:1])[CH2:3][c:4]1[cH:5][c:6]([Cl:7])[c:8]([Cl:9])[cH:10][cH:11]1>C1CCOC1>[O:1]=[C:2]([CH2:3][c:4]1[cH:5][c:6]([Cl:7])[c:8]([Cl:9])[cH:10][cH:11]1)[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1\"}",
"molecule": {
"id": "y6peurnnvzzjwrxhkmbs064v",
"inchikey": "IQJKRIZYDXLSJL-UHFFFAOYSA-N",
"smiles": "O=C(Cc1ccc(Cl)c(Cl)c1)c1ccccc1"
},
"children": [
{
"id": "cmisc0a77015q7qddk8tiepus",
"routeId": "cmisc0a76015l7qdd2rf0ydsc",
"moleculeId": "e5lgztn3zqou8ens04kdsr9r",
"parentId": "cmisc0a76015p7qddpjv3bkz6",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "e5lgztn3zqou8ens04kdsr9r",
"inchikey": "ANRQGKOBLBYXFM-UHFFFAOYSA-M",
"smiles": "[Br][Mg][c]1ccccc1"
},
"children": []
},
{
"id": "cmisc0a77015r7qddhcbb0hbj",
"routeId": "cmisc0a76015l7qdd2rf0ydsc",
"moleculeId": "c074ivw3qow5zdw53ws5w6w6",
"parentId": "cmisc0a76015p7qddpjv3bkz6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120208817A1;0676;1256695\",\"rsmi\":\"O[C:5](=[O:6])[CH2:7][c:8]1[cH:9][c:10]([Cl:11])[c:12]([Cl:13])[cH:14][cH:15]1.[CH3:1][O:2][NH:3][CH3:4]>CCN(CC)CC.CCN=C=NCCCN(C)C.Cl.Cl.ClCCl.O.Oc1cccc2[nH]nnc12>[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[CH2:7][c:8]1[cH:9][c:10]([Cl:11])[c:12]([Cl:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "c074ivw3qow5zdw53ws5w6w6",
"inchikey": "QREMLPRPTUNAQM-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)Cc1ccc(Cl)c(Cl)c1"
},
"children": [
{
"id": "cmisc0a77015s7qddh5pykd4f",
"routeId": "cmisc0a76015l7qdd2rf0ydsc",
"moleculeId": "dk2sl6ibnebitzqnh68xhjp8",
"parentId": "cmisc0a77015r7qddhcbb0hbj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dk2sl6ibnebitzqnh68xhjp8",
"inchikey": "KRKPYFLIYNGWTE-UHFFFAOYSA-N",
"smiles": "CNOC"
},
"children": []
},
{
"id": "cmisc0a77015t7qdd8wley4ue",
"routeId": "cmisc0a76015l7qdd2rf0ydsc",
"moleculeId": "t2jfu8dm3ofj6tkr3wbe8b41",
"parentId": "cmisc0a77015r7qddhcbb0hbj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "t2jfu8dm3ofj6tkr3wbe8b41",
"inchikey": "ZOUPGSMSNQLUNW-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1ccc(Cl)c(Cl)c1"
},
"children": []
}
]
}
]
}
]
}
}