Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1cnn(CCNc2ccc(F)cn2)c1
InChiKey
ZHRDLIXIZWAQFZ-UHFFFAOYSA-N
Route Content Hash
2a1091f7c98719d821295b50cdd82dd84cc4f42025219f9adf35c4564b4436c9
Route Signature
92395b2ca4f4fd85849ab70a8a4468350e4220d7f92a50d28c738eb907e2faba
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": "cmisc006f01yb19dd1ie41bcb",
"signature": "92395b2ca4f4fd85849ab70a8a4468350e4220d7f92a50d28c738eb907e2faba",
"contentHash": "2a1091f7c98719d821295b50cdd82dd84cc4f42025219f9adf35c4564b4436c9",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d08017da8ddyl3kimpt",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05578",
"moleculeId": "dhlro0c6qm2710f990lo7w83",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dhlro0c6qm2710f990lo7w83",
"inchikey": "ZHRDLIXIZWAQFZ-UHFFFAOYSA-N",
"smiles": "Nc1cnn(CCNc2ccc(F)cn2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc006g01yc19ddrx1yety4",
"routeId": "cmisc006f01yb19dd1ie41bcb",
"moleculeId": "dhlro0c6qm2710f990lo7w83",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130324579A1;0499;1457870\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][n:4]([CH2:5][CH2:6][NH:7][c:8]2[n:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[n:15][cH:16]1>CCO.CCOC(C)=O.O=[Pt]=O>[NH2:1][c:2]1[cH:3][n:4]([CH2:5][CH2:6][NH:7][c:8]2[n:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[n:15][cH:16]1\"}",
"molecule": {
"id": "dhlro0c6qm2710f990lo7w83",
"inchikey": "ZHRDLIXIZWAQFZ-UHFFFAOYSA-N",
"smiles": "Nc1cnn(CCNc2ccc(F)cn2)c1"
},
"children": [
{
"id": "cmisc006g01yd19ddlahdj8sf",
"routeId": "cmisc006f01yb19dd1ie41bcb",
"moleculeId": "n8u81no3d2rtlmup9t84bvgg",
"parentId": "cmisc006g01yc19ddrx1yety4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130324579A1;0497;1457869\",\"rsmi\":\"O=[C:8]([CH2:7][n:6]1[cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:18][n:17]1)[NH:9][c:10]1[n:11][cH:12][c:13]([F:14])[cH:15][cH:16]1>C1CCOC1.CCOC(C)=O.Cl>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][n:6]([CH2:7][CH2:8][NH:9][c:10]2[n:11][cH:12][c:13]([F:14])[cH:15][cH:16]2)[n:17][cH:18]1\"}",
"molecule": {
"id": "n8u81no3d2rtlmup9t84bvgg",
"inchikey": "YKGSDZWTHGQTEJ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnn(CCNc2ccc(F)cn2)c1"
},
"children": [
{
"id": "cmisc006g01ye19ddpwfyhb2v",
"routeId": "cmisc006f01yb19dd1ie41bcb",
"moleculeId": "h2k31t98qaf9hc1yl9872gpu",
"parentId": "cmisc006g01yd19ddlahdj8sf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130324579A1;0495;1457868\",\"rsmi\":\"Cl[CH2:3][C:2](=[O:1])[NH:12][c:13]1[n:14][cH:15][c:16]([F:17])[cH:18][cH:19]1.[nH:4]1[cH:5][c:6]([N+:7](=[O:8])[O-:9])[cH:10][n:11]1>CC#N.ClCCl.O=C(O)O.[Cs+].[Cs+]>[O:1]=[C:2]([CH2:3][n:4]1[cH:5][c:6]([N+:7](=[O:8])[O-:9])[cH:10][n:11]1)[NH:12][c:13]1[n:14][cH:15][c:16]([F:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "h2k31t98qaf9hc1yl9872gpu",
"inchikey": "KKKCNAVMACMJDC-UHFFFAOYSA-N",
"smiles": "O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(F)cn1"
},
"children": [
{
"id": "cmisc006g01yf19dd55vn4l0j",
"routeId": "cmisc006f01yb19dd1ie41bcb",
"moleculeId": "viga1qbv5i1welv7c3qs7uur",
"parentId": "cmisc006g01ye19ddpwfyhb2v",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130324579A1;0493;1457867\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][Cl:4].[NH2:5][c:6]1[n:7][cH:8][c:9]([F:10])[cH:11][cH:12]1>CCN(C(C)C)C(C)C.ClCCl>[O:1]=[C:2]([CH2:3][Cl:4])[NH:5][c:6]1[n:7][cH:8][c:9]([F:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "viga1qbv5i1welv7c3qs7uur",
"inchikey": "ZFBVEEYPFPJUCY-UHFFFAOYSA-N",
"smiles": "O=C(CCl)Nc1ccc(F)cn1"
},
"children": [
{
"id": "cmisc006h01yh19dde2r3rmfm",
"routeId": "cmisc006f01yb19dd1ie41bcb",
"moleculeId": "o24ech9pszd2b8qyo8ua2clm",
"parentId": "cmisc006g01yf19dd55vn4l0j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "o24ech9pszd2b8qyo8ua2clm",
"inchikey": "YJTXQLYMECWULH-UHFFFAOYSA-N",
"smiles": "Nc1ccc(F)cn1"
},
"children": []
},
{
"id": "cmisc006h01yi19ddqucgc6n8",
"routeId": "cmisc006f01yb19dd1ie41bcb",
"moleculeId": "rzmx4bifqkza4crkn9fknokl",
"parentId": "cmisc006g01yf19dd55vn4l0j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rzmx4bifqkza4crkn9fknokl",
"inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCl"
},
"children": []
}
]
},
{
"id": "cmisc006h01yg19dd4ebkwqa3",
"routeId": "cmisc006f01yb19dd1ie41bcb",
"moleculeId": "as9yk0svwhuakrjzlhjkamd8",
"parentId": "cmisc006g01ye19ddpwfyhb2v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "as9yk0svwhuakrjzlhjkamd8",
"inchikey": "XORHNJQEWQGXCN-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cn[nH]c1"
},
"children": []
}
]
}
]
}
]
}
}