Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChiKey
QRQJIVNEEQTIGU-NRFANRHFSA-N
Route Content Hash
2f3e8430abcd5589f4e51d0a8efebc5bca587287ca60157d52c0ebce470ed349
Route Signature
362eb2297300ddb13da2645397e904ec3903248c588b991e3b229e19251bc7f5
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07o800iq5iddh3ha3fc5",
"signature": "362eb2297300ddb13da2645397e904ec3903248c588b991e3b229e19251bc7f5",
"contentHash": "2f3e8430abcd5589f4e51d0a8efebc5bca587287ca60157d52c0ebce470ed349",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07o700ip5iddc73lhup8",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08389",
"moleculeId": "jtwa0e7plmnqj3zaaxwgiehp",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "jtwa0e7plmnqj3zaaxwgiehp",
"inchikey": "QRQJIVNEEQTIGU-NRFANRHFSA-N",
"smiles": "CN(C)CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07o800ir5iddc4l1nq5p",
"routeId": "cmisc07o800iq5iddh3ha3fc5",
"moleculeId": "jtwa0e7plmnqj3zaaxwgiehp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140155385A1;0471;1531334\",\"rsmi\":\"O[C:7]([C:6]#[C:5][CH2:4][N:2]([CH3:1])[CH3:3])=[O:8].[NH:9]1[CH2:10][CH2:11][CH2:12][C@H:13]1[c:14]1[n:15][c:16](-[c:17]2[cH:18][cH:19][c:20]([C:21](=[O:22])[NH:23][c:24]3[n:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][cH:31]2)[c:32]2[c:33]([NH2:34])[n:35][cH:36][cH:37][n:38]12>>[CH3:1][N:2]([CH3:3])[CH2:4][C:5]#[C:6][C:7](=[O:8])[N:9]1[CH2:10][CH2:11][CH2:12][C@H:13]1[c:14]1[n:15][c:16](-[c:17]2[cH:18][cH:19][c:20]([C:21](=[O:22])[NH:23][c:24]3[n:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][cH:31]2)[c:32]2[c:33]([NH2:34])[n:35][cH:36][cH:37][n:38]12\"}",
"molecule": {
"id": "jtwa0e7plmnqj3zaaxwgiehp",
"inchikey": "QRQJIVNEEQTIGU-NRFANRHFSA-N",
"smiles": "CN(C)CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12"
},
"children": [
{
"id": "cmisc07o800is5iddaowxvoz2",
"routeId": "cmisc07o800iq5iddh3ha3fc5",
"moleculeId": "kvg0f294u35uhtxf4l8jpo78",
"parentId": "cmisc07o800ir5iddc4l1nq5p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140155385A1;0469;1531333\",\"rsmi\":\"[C:7](=[O:8])=[O:9].[CH3:1][N:2]([CH3:3])[CH2:4][C:5]#[CH:6]>C1CCOC1.CCCCCC.CO.O.[Li]CCCC>[CH3:1][N:2]([CH3:3])[CH2:4][C:5]#[C:6][C:7](=[O:8])[OH:9]\"}",
"molecule": {
"id": "kvg0f294u35uhtxf4l8jpo78",
"inchikey": "GPOHHJPOQPILBS-UHFFFAOYSA-N",
"smiles": "CN(C)CC#CC(=O)O"
},
"children": [
{
"id": "cmisc07o900iu5idd0aq23gpa",
"routeId": "cmisc07o800iq5iddh3ha3fc5",
"moleculeId": "bohamelfxrius9cz5tq36aa9",
"parentId": "cmisc07o800is5iddaowxvoz2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bohamelfxrius9cz5tq36aa9",
"inchikey": "ILBIXZPOMJFOJP-UHFFFAOYSA-N",
"smiles": "C#CCN(C)C"
},
"children": []
},
{
"id": "cmisc07o900iv5idd84h5amti",
"routeId": "cmisc07o800iq5iddh3ha3fc5",
"moleculeId": "jb21py9e5oqxathkgo36y0v8",
"parentId": "cmisc07o800is5iddaowxvoz2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jb21py9e5oqxathkgo36y0v8",
"inchikey": "CURLTUGMZLYLDI-UHFFFAOYSA-N",
"smiles": "O=C=O"
},
"children": []
}
]
},
{
"id": "cmisc07o900it5iddqyigp31k",
"routeId": "cmisc07o800iq5iddh3ha3fc5",
"moleculeId": "p1jtkghh922o4q7q8wcxy1rh",
"parentId": "cmisc07o800ir5iddc4l1nq5p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140155385A1;0298;1531276\",\"rsmi\":\"O=C(OCc1ccccc1)[N:12]1[C@H:8]([c:7]2[n:6]3[cH:5][cH:4][n:3][c:2]([NH2:1])[c:30]3[c:14](-[c:15]3[cH:16][cH:17][c:18]([C:19](=[O:20])[NH:21][c:22]4[n:23][cH:24][cH:25][cH:26][cH:27]4)[cH:28][cH:29]3)[n:13]2)[CH2:9][CH2:10][CH2:11]1>Br.CC(=O)O.O>[NH2:1][c:2]1[n:3][cH:4][cH:5][n:6]2[c:7]([C@@H:8]3[CH2:9][CH2:10][CH2:11][NH:12]3)[n:13][c:14](-[c:15]3[cH:16][cH:17][c:18]([C:19](=[O:20])[NH:21][c:22]4[n:23][cH:24][cH:25][cH:26][cH:27]4)[cH:28][cH:29]3)[c:30]12\"}",
"molecule": {
"id": "p1jtkghh922o4q7q8wcxy1rh",
"inchikey": "RWBYECCAYSUTDK-INIZCTEOSA-N",
"smiles": "Nc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12"
},
"children": [
{
"id": "cmisc07o900iw5iddz2qhndro",
"routeId": "cmisc07o800iq5iddh3ha3fc5",
"moleculeId": "hurqz7kwp0fbicpidokiccdm",
"parentId": "cmisc07o900it5iddqyigp31k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hurqz7kwp0fbicpidokiccdm",
"inchikey": "PBYIGYPMLIQOEW-QHCPKHFHSA-N",
"smiles": "Nc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12"
},
"children": []
}
]
}
]
}
}