Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1c(CNC)cc2ccccc21
InChiKey
MCBUWLDGFNWMHJ-UHFFFAOYSA-N
Route Signature
56a06ee857dcd5fc9eedb878e4c0f64ca14c9674bfb36193a5a4dd04f707056a
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d4q01ria8ddq0ojrlo9",
"signature": "38e09163dbaf547a7dacacc0823e45196ef49ea47a96ca7dbd0c41a3b77967be",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0d4o01r6a8dd5rivz0gc",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00893",
"moleculeId": "ps9sfr4pa15j0xyntixcxibg",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ps9sfr4pa15j0xyntixcxibg",
"inchikey": "MCBUWLDGFNWMHJ-UHFFFAOYSA-N",
"smiles": "CCn1c(CNC)cc2ccccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0d4q01rja8ddk9hd790m",
"routeId": "cmisc0d4q01ria8ddq0ojrlo9",
"moleculeId": "ps9sfr4pa15j0xyntixcxibg",
"parentId": null,
"reactionStepId": "vizx6ghtjz98de6kfvrq4nf9",
"isLeaf": false,
"molecule": {
"id": "ps9sfr4pa15j0xyntixcxibg",
"inchikey": "MCBUWLDGFNWMHJ-UHFFFAOYSA-N",
"smiles": "CCn1c(CNC)cc2ccccc21"
},
"reactionStep": {
"id": "vizx6ghtjz98de6kfvrq4nf9",
"reactionHash": "0c9c2f614b880a2ee164ed701d7328261e790138d54d92db320bff80d4a02b24",
"template": null,
"metadata": "{\"ID\":\"US20110190283A1;0180;1087979\",\"rsmi\":\"O=C(OCc1ccccc1)[N:6]([CH2:5][c:4]1[n:3]([CH2:2][CH3:1])[c:14]2[c:9]([cH:8]1)[cH:10][cH:11][cH:12][cH:13]2)[CH3:7]>CO.O.O.[Pd+2]>[CH3:1][CH2:2][n:3]1[c:4]([CH2:5][NH:6][CH3:7])[cH:8][c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]12\"}"
},
"children": [
{
"id": "cmisc0d4q01rka8ddi3beakgl",
"routeId": "cmisc0d4q01ria8ddq0ojrlo9",
"moleculeId": "ro54ucon532jh0h1wgthkbma",
"parentId": "cmisc0d4q01rja8ddk9hd790m",
"reactionStepId": "sf4h1cikncifjsl8hqi4bk1k",
"isLeaf": false,
"molecule": {
"id": "ro54ucon532jh0h1wgthkbma",
"inchikey": "HQMGVZBIUDGKDZ-UHFFFAOYSA-N",
"smiles": "CCn1c(CN(C)C(=O)OCc2ccccc2)cc2ccccc21"
},
"reactionStep": {
"id": "sf4h1cikncifjsl8hqi4bk1k",
"reactionHash": "5a40840b1f13d50f49b633bb60ae3241454264bf8b1e3de9704017ecafc3a2c6",
"template": null,
"metadata": "{\"ID\":\"US20110190283A1;0179;1087978\",\"rsmi\":\"I[CH2:2][CH3:1].[nH:3]1[c:4]([CH2:5][N:6]([CH3:7])[C:8](=[O:9])[O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]12>CN(C)C=O.O.[HH].[Na+]>[CH3:1][CH2:2][n:3]1[c:4]([CH2:5][N:6]([CH3:7])[C:8](=[O:9])[O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]12\"}"
},
"children": [
{
"id": "cmisc0d4q01rla8dd4kyzv4nh",
"routeId": "cmisc0d4q01ria8ddq0ojrlo9",
"moleculeId": "cvxk5awy9cqfvyf8h37ho2c0",
"parentId": "cmisc0d4q01rka8ddi3beakgl",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "cvxk5awy9cqfvyf8h37ho2c0",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d4q01rma8ddst3wb8ag",
"routeId": "cmisc0d4q01ria8ddq0ojrlo9",
"moleculeId": "ogxqoc7rxpw0zj4dgpxgb6pq",
"parentId": "cmisc0d4q01rka8ddi3beakgl",
"reactionStepId": "kxdr9lat56196gntkoktozio",
"isLeaf": false,
"molecule": {
"id": "ogxqoc7rxpw0zj4dgpxgb6pq",
"inchikey": "IETFFKHJVSIMTI-UHFFFAOYSA-N",
"smiles": "CN(Cc1cc2ccccc2[nH]1)C(=O)OCc1ccccc1"
},
"reactionStep": {
"id": "kxdr9lat56196gntkoktozio",
"reactionHash": "e22f8e996df6eeb95ae97b0f0566204e87a382b4e2c21e9d738c5c9286cfdae2",
"template": null,
"metadata": "{\"ID\":\"US20110190283A1;0178;1087977\",\"rsmi\":\"O=C1CCC(=O)N1O[C:13](=[O:14])[O:15][CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1.[CH3:1][NH:2][CH2:3][c:4]1[cH:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[nH:12]1>CCN(CC)CC.CN(C)C=O>[CH3:1][N:2]([CH2:3][c:4]1[cH:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[nH:12]1)[C:13](=[O:14])[O:15][CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1\"}"
},
"children": [
{
"id": "cmisc0d4q01rna8ddikzp4315",
"routeId": "cmisc0d4q01ria8ddq0ojrlo9",
"moleculeId": "gwp0gmdmh2hgusbrog9s6n87",
"parentId": "cmisc0d4q01rma8ddst3wb8ag",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gwp0gmdmh2hgusbrog9s6n87",
"inchikey": "RDIZNKNSMGEKKE-UHFFFAOYSA-N",
"smiles": "CNCc1cc2ccccc2[nH]1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d4q01roa8ddsgm5fzoo",
"routeId": "cmisc0d4q01ria8ddq0ojrlo9",
"moleculeId": "nucws3i8epr93wmxutrfuhjq",
"parentId": "cmisc0d4q01rma8ddst3wb8ag",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "nucws3i8epr93wmxutrfuhjq",
"inchikey": "MJSHDCCLFGOEIK-UHFFFAOYSA-N",
"smiles": "O=C(OCc1ccccc1)ON1C(=O)CCC1=O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}