Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)N(C)CCCN2CCCCCC2)CC1
InChiKey
JMZKMSISSZENOD-UHFFFAOYSA-N
Route Content Hash
cd671254e6c04b0851f52312bcda0becd09ada3b25fccdaa448af339568c1bad
Route Signature
e5807347e24f81aa2102b5f2a38364d176cdf8dff3f135dbb64c7915d5d4d5fa
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": "cmisc07m700br5iddqn5i6ee4",
"signature": "e5807347e24f81aa2102b5f2a38364d176cdf8dff3f135dbb64c7915d5d4d5fa",
"contentHash": "cd671254e6c04b0851f52312bcda0becd09ada3b25fccdaa448af339568c1bad",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07m700bq5iddzou7jx8h",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06880",
"moleculeId": "hpj5tdhc81dz24qj26gmpd5b",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "hpj5tdhc81dz24qj26gmpd5b",
"inchikey": "JMZKMSISSZENOD-UHFFFAOYSA-N",
"smiles": "Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)N(C)CCCN2CCCCCC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07m800bs5idd6bvb9hp8",
"routeId": "cmisc07m700br5iddqn5i6ee4",
"moleculeId": "hpj5tdhc81dz24qj26gmpd5b",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08729081B2;0221;1459816\",\"rsmi\":\"O[C:9]([CH:8]1[CH2:7][CH2:6][N:5]([CH2:4][c:3]2[c:2]([CH3:1])[o:34][c:26](-[c:27]3[cH:28][cH:29][c:30]([Cl:31])[cH:32][cH:33]3)[n:25]2)[CH2:24][CH2:23]1)=[O:10].[NH:11]([CH3:12])[CH2:13][CH2:14][CH2:15][N:16]1[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22]1>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O.ClCCCl>[CH3:1][c:2]1[c:3]([CH2:4][N:5]2[CH2:6][CH2:7][CH:8]([C:9](=[O:10])[N:11]([CH3:12])[CH2:13][CH2:14][CH2:15][N:16]3[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22]3)[CH2:23][CH2:24]2)[n:25][c:26](-[c:27]2[cH:28][cH:29][c:30]([Cl:31])[cH:32][cH:33]2)[o:34]1\"}",
"molecule": {
"id": "hpj5tdhc81dz24qj26gmpd5b",
"inchikey": "JMZKMSISSZENOD-UHFFFAOYSA-N",
"smiles": "Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)N(C)CCCN2CCCCCC2)CC1"
},
"children": [
{
"id": "cmisc07m800bt5iddksfqzyrq",
"routeId": "cmisc07m700br5iddqn5i6ee4",
"moleculeId": "zjsqbxdaq7y1zdmd61ys2yp9",
"parentId": "cmisc07m800bs5idd6bvb9hp8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08729081B2;0220;1459815\",\"rsmi\":\"c1ccc(C[N:2]([CH3:1])[CH2:3][CH2:4][CH2:5][N:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)cc1>CO.[H][H].[Pd]>[CH3:1][NH:2][CH2:3][CH2:4][CH2:5][N:6]1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1\"}",
"molecule": {
"id": "zjsqbxdaq7y1zdmd61ys2yp9",
"inchikey": "URPNAVAVDRFKOZ-UHFFFAOYSA-N",
"smiles": "CNCCCN1CCCCCC1"
},
"children": [
{
"id": "cmisc07m800bv5iddrxwbh0xd",
"routeId": "cmisc07m700br5iddqn5i6ee4",
"moleculeId": "k7idnz8a05xhaw4jbqu919ze",
"parentId": "cmisc07m800bt5iddksfqzyrq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k7idnz8a05xhaw4jbqu919ze",
"inchikey": "MLZUMUBXOYPFBB-UHFFFAOYSA-N",
"smiles": "CN(CCCN1CCCCCC1)Cc1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc07m800bu5iddt60cmqg7",
"routeId": "cmisc07m700br5iddqn5i6ee4",
"moleculeId": "om0f2hrcm59ypmrbyayhc4ub",
"parentId": "cmisc07m800bs5idd6bvb9hp8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08729081B2;0226;1459820\",\"rsmi\":\"CC[O:11][C:9]([CH:8]1[CH2:7][CH2:6][N:5]([CH2:4][c:3]2[c:2]([CH3:1])[o:23][c:15](-[c:16]3[cH:17][cH:18][c:19]([Cl:20])[cH:21][cH:22]3)[n:14]2)[CH2:13][CH2:12]1)=[O:10]>C1CCOC1.C1COCCO1.CO.Cl.O.[Li+].O>[CH3:1][c:2]1[c:3]([CH2:4][N:5]2[CH2:6][CH2:7][CH:8]([C:9](=[O:10])[OH:11])[CH2:12][CH2:13]2)[n:14][c:15](-[c:16]2[cH:17][cH:18][c:19]([Cl:20])[cH:21][cH:22]2)[o:23]1\"}",
"molecule": {
"id": "om0f2hrcm59ypmrbyayhc4ub",
"inchikey": "ZVIJEARYXZKJCJ-UHFFFAOYSA-N",
"smiles": "Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)O)CC1"
},
"children": [
{
"id": "cmisc07m800bw5iddd26jwyst",
"routeId": "cmisc07m700br5iddqn5i6ee4",
"moleculeId": "c9k8awqdw5h1uieb4i5yg3ze",
"parentId": "cmisc07m800bu5iddt60cmqg7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c9k8awqdw5h1uieb4i5yg3ze",
"inchikey": "SWBDXMUWAVSVBT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1"
},
"children": []
}
]
}
]
}
}