Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCc1nc(Cl)c2cc(Cl)ccc2n1
InChiKey
WGIWSRQVAGVDPH-UHFFFAOYSA-N
Route Content Hash
1b88a9e2db49afe93f58e70179013ca8a3adeb7e18c4ba0cb44c2635ba40d096
Route Signature
96b4d5d090cc2e4e4d29f7ecb41d493a8382a42e206266b45f990fbfefd230d1
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzwt00y619ddr6wlxpzh",
"signature": "96b4d5d090cc2e4e4d29f7ecb41d493a8382a42e206266b45f990fbfefd230d1",
"contentHash": "1b88a9e2db49afe93f58e70179013ca8a3adeb7e18c4ba0cb44c2635ba40d096",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cuu00m7a8dd8ducasud",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06303",
"moleculeId": "iuozfrewryl5q2i8383a1oun",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "iuozfrewryl5q2i8383a1oun",
"inchikey": "WGIWSRQVAGVDPH-UHFFFAOYSA-N",
"smiles": "CCCc1nc(Cl)c2cc(Cl)ccc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzwt00y719ddhi8ltkpj",
"routeId": "cmisbzzwt00y619ddr6wlxpzh",
"moleculeId": "iuozfrewryl5q2i8383a1oun",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080114052A1;0771;572775\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:14].O[c:13]1[c:12]2[c:6]([n:5][c:4]([CH2:3][CH2:2][CH3:1])[n:15]1)[cH:7][cH:8][c:9]([Cl:10])[cH:11]2>CCN(CC)CC.ClCCl>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6]2[cH:7][cH:8][c:9]([Cl:10])[cH:11][c:12]2[c:13]([Cl:14])[n:15]1\"}",
"molecule": {
"id": "iuozfrewryl5q2i8383a1oun",
"inchikey": "WGIWSRQVAGVDPH-UHFFFAOYSA-N",
"smiles": "CCCc1nc(Cl)c2cc(Cl)ccc2n1"
},
"children": [
{
"id": "cmisbzzwt00y819ddq0j5ytsb",
"routeId": "cmisbzzwt00y619ddr6wlxpzh",
"moleculeId": "f73r0q6bq9o61wh74fk5sb4h",
"parentId": "cmisbzzwt00y719ddhi8ltkpj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080114052A1;0770;572774\",\"rsmi\":\"O=[C:4]([CH2:3][CH2:2][CH3:1])[NH:5][c:6]1[cH:7][cH:8][c:9]([Cl:10])[cH:11][c:12]1[C:13](=[O:14])[NH2:15]>CCO.Cl.[Na+].O>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6]2[cH:7][cH:8][c:9]([Cl:10])[cH:11][c:12]2[c:13]([OH:14])[n:15]1\"}",
"molecule": {
"id": "f73r0q6bq9o61wh74fk5sb4h",
"inchikey": "QNUQLZMHLWSYBQ-UHFFFAOYSA-N",
"smiles": "CCCc1nc(O)c2cc(Cl)ccc2n1"
},
"children": [
{
"id": "cmisbzzwu00ya19dd0icjcn45",
"routeId": "cmisbzzwt00y619ddr6wlxpzh",
"moleculeId": "nz3qhmz7eqi7h0udo3r0od5o",
"parentId": "cmisbzzwt00y819ddq0j5ytsb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080114052A1;0769;572773\",\"rsmi\":\"Cl[C:4]([CH2:3][CH2:2][CH3:1])=[O:5].[NH2:6][c:7]1[c:8]([C:9]([NH2:10])=[O:11])[cH:12][c:13]([Cl:14])[cH:15][cH:16]1>C1CCOC1.CCOC(C)=O.[Na+].O>[CH3:1][CH2:2][CH2:3][C:4](=[O:5])[NH:6][c:7]1[c:8]([C:9]([NH2:10])=[O:11])[cH:12][c:13]([Cl:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "nz3qhmz7eqi7h0udo3r0od5o",
"inchikey": "PSDNYDMQECOZCU-UHFFFAOYSA-N",
"smiles": "CCCC(=O)Nc1ccc(Cl)cc1C(N)=O"
},
"children": [
{
"id": "cmisbzzwu00yb19ddajcy9aa4",
"routeId": "cmisbzzwt00y619ddr6wlxpzh",
"moleculeId": "o9s2qi7lp2wjwvv81n2jbvzl",
"parentId": "cmisbzzwu00ya19dd0icjcn45",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "o9s2qi7lp2wjwvv81n2jbvzl",
"inchikey": "DVECBJCOGJRVPX-UHFFFAOYSA-N",
"smiles": "CCCC(=O)Cl"
},
"children": []
},
{
"id": "cmisbzzwu00yc19ddbn9gj83b",
"routeId": "cmisbzzwt00y619ddr6wlxpzh",
"moleculeId": "ta9cbd02seihn9dnkcje2rzs",
"parentId": "cmisbzzwu00ya19dd0icjcn45",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ta9cbd02seihn9dnkcje2rzs",
"inchikey": "DNRVZOZGQHHDAT-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cc(Cl)ccc1N"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzwu00y919dd8wq4fozz",
"routeId": "cmisbzzwt00y619ddr6wlxpzh",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisbzzwt00y719ddhi8ltkpj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
}
}