Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCC(O)CC2)C1)c1ccccc1
InChiKey
DTCPPZDEDPLHNA-UHFFFAOYSA-N
Route Content Hash
ce4274bdb56d017dcb71bbff5dbdeb6f5cf8294f326d54ebf2a14f4354bdea2c
Route Signature
7d4ba62e5e01cceefef76f74e6a2ec838dfa88cb6588b9ead72c391636fb4788
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": "cmisc09vd00127qddczloaebx",
"signature": "7d4ba62e5e01cceefef76f74e6a2ec838dfa88cb6588b9ead72c391636fb4788",
"contentHash": "ce4274bdb56d017dcb71bbff5dbdeb6f5cf8294f326d54ebf2a14f4354bdea2c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09vd00117qddr525czlj",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08281",
"moleculeId": "pllja1s3onnu2mop1xzkdxfc",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pllja1s3onnu2mop1xzkdxfc",
"inchikey": "DTCPPZDEDPLHNA-UHFFFAOYSA-N",
"smiles": "O=C(NC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCC(O)CC2)C1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09ve00137qdd9e6pj38v",
"routeId": "cmisc09vd00127qddczloaebx",
"moleculeId": "pllja1s3onnu2mop1xzkdxfc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08987248B2;1038;1593910\",\"rsmi\":\"O=[N+]([O-])c1ccc(O[C:19]([N:18]2[CH2:17][CH:6]([c:7]3[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]3)[CH2:5][CH:4]([NH:3][C:2](=[O:1])[c:29]3[cH:30][cH:31][cH:32][cH:33][cH:34]3)[CH2:28]2)=[O:20])cc1.[NH:21]1[CH2:22][CH2:23][CH:24]([OH:25])[CH2:26][CH2:27]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[O:1]=[C:2]([NH:3][CH:4]1[CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[CH2:17][N:18]([C:19](=[O:20])[N:21]2[CH2:22][CH2:23][CH:24]([OH:25])[CH2:26][CH2:27]2)[CH2:28]1)[c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1\"}",
"molecule": {
"id": "pllja1s3onnu2mop1xzkdxfc",
"inchikey": "DTCPPZDEDPLHNA-UHFFFAOYSA-N",
"smiles": "O=C(NC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCC(O)CC2)C1)c1ccccc1"
},
"children": [
{
"id": "cmisc09ve00147qddhbx7vogp",
"routeId": "cmisc09vd00127qddczloaebx",
"moleculeId": "so0tb43mt8cpooyl4pqahkf2",
"parentId": "cmisc09ve00137qdd9e6pj38v",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08987248B2;0654;1593833\",\"rsmi\":\"Cl[C:19](=[O:20])[O:21][c:22]1[cH:23][cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30]1.[O:1]=[C:2]([NH:3][CH:4]1[CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[CH2:17][NH:18][CH2:31]1)[c:32]1[cH:33][cH:34][cH:35][cH:36][cH:37]1>CCN(CC)CC.ClCCl.O.O=C(O)O.[Na+]>[O:1]=[C:2]([NH:3][CH:4]1[CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[CH2:17][N:18]([C:19](=[O:20])[O:21][c:22]2[cH:23][cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30]2)[CH2:31]1)[c:32]1[cH:33][cH:34][cH:35][cH:36][cH:37]1\"}",
"molecule": {
"id": "so0tb43mt8cpooyl4pqahkf2",
"inchikey": "QVMIMRLENJYJOC-UHFFFAOYSA-N",
"smiles": "O=C(NC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1"
},
"children": [
{
"id": "cmisc09ve00167qdd555wdcvp",
"routeId": "cmisc09vd00127qddczloaebx",
"moleculeId": "sh2my0ruvn2m5gc9llggwto3",
"parentId": "cmisc09ve00147qddhbx7vogp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sh2my0ruvn2m5gc9llggwto3",
"inchikey": "NXLNNXIXOYSCMB-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccc([N+](=O)[O-])cc1"
},
"children": []
},
{
"id": "cmisc09ve00177qddndjcdpvo",
"routeId": "cmisc09vd00127qddczloaebx",
"moleculeId": "ww908gx6hf4d4kfmse8sap4x",
"parentId": "cmisc09ve00147qddhbx7vogp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ww908gx6hf4d4kfmse8sap4x",
"inchikey": "YBLFDDGQMYEHKD-UHFFFAOYSA-N",
"smiles": "O=C(NC1CNCC(c2ccc(C(F)(F)F)cc2)C1)c1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc09ve00157qdd1h4i6xd4",
"routeId": "cmisc09vd00127qddczloaebx",
"moleculeId": "rc120vbteow200ovlb81lixc",
"parentId": "cmisc09ve00137qdd9e6pj38v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rc120vbteow200ovlb81lixc",
"inchikey": "HDOWRFHMPULYOA-UHFFFAOYSA-N",
"smiles": "OC1CCNCC1"
},
"children": []
}
]
}
}