Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCN(C(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3cc(I)sc3c12)c1ccccc1
InChiKey
HETVCMIEZDPYQZ-UHFFFAOYSA-N
Route Content Hash
bf4dbc5d4ebfce71d41bab477ba84d9fa22c3bfcaefe80cfb5c3db362c7515b5
Route Signature
ab8bf7409aa7255c6a99cec16a9ab2225abd0911cdd8d2afe2a38e7a6ac4c21a
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": "cmisc0a4o00wr7qddj7zq4a90",
"signature": "ab8bf7409aa7255c6a99cec16a9ab2225abd0911cdd8d2afe2a38e7a6ac4c21a",
"contentHash": "bf4dbc5d4ebfce71d41bab477ba84d9fa22c3bfcaefe80cfb5c3db362c7515b5",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a4o00wq7qddo5i29dxi",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07623",
"moleculeId": "c0xvtrrvsm9xg3353srz46d4",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "c0xvtrrvsm9xg3353srz46d4",
"inchikey": "HETVCMIEZDPYQZ-UHFFFAOYSA-N",
"smiles": "COCCN(C(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3cc(I)sc3c12)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a4p00ws7qddnttwn950",
"routeId": "cmisc0a4o00wr7qddj7zq4a90",
"moleculeId": "c0xvtrrvsm9xg3353srz46d4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06030984;;466937\",\"rsmi\":\"I[I:35].[CH3:1][O:2][CH2:3][CH2:4][N:5]([C:6](=[O:7])[c:8]1[c:9]2[c:10]3[c:11]([cH:12][cH:13][n:14]2[c:15](=[O:16])[c:17](-[c:18]2[cH:19][cH:20][c:21]([O:22][CH2:23][c:24]4[cH:25][cH:26][cH:27][cH:28][cH:29]4)[cH:30][cH:31]2)[cH:32]1)[cH:33][cH:34][s:36]3)[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1>>[CH3:1][O:2][CH2:3][CH2:4][N:5]([C:6](=[O:7])[c:8]1[c:9]2[c:10]3[c:11]([cH:12][cH:13][n:14]2[c:15](=[O:16])[c:17](-[c:18]2[cH:19][cH:20][c:21]([O:22][CH2:23][c:24]4[cH:25][cH:26][cH:27][cH:28][cH:29]4)[cH:30][cH:31]2)[cH:32]1)[cH:33][c:34]([I:35])[s:36]3)[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1\"}",
"molecule": {
"id": "c0xvtrrvsm9xg3353srz46d4",
"inchikey": "HETVCMIEZDPYQZ-UHFFFAOYSA-N",
"smiles": "COCCN(C(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3cc(I)sc3c12)c1ccccc1"
},
"children": [
{
"id": "cmisc0a4p00wt7qddtrs7cv3w",
"routeId": "cmisc0a4o00wr7qddj7zq4a90",
"moleculeId": "c7jl8xzwnviesrrqaspqy9dv",
"parentId": "cmisc0a4p00ws7qddnttwn950",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06030984;;466929\",\"rsmi\":\"O[C:6](=[O:7])[c:8]1[c:9]2[c:10]3[c:11]([cH:12][cH:13][s:14]3)[cH:15][cH:16][n:17]2[c:18](=[O:19])[c:20](-[c:21]2[cH:22][cH:23][c:24]([O:25][CH2:26][c:27]3[cH:28][cH:29][cH:30][cH:31][cH:32]3)[cH:33][cH:34]2)[cH:35]1.[CH3:1][O:2][CH2:3][CH2:4][NH:5][c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1>CCN(CC)CC.CN(C)C=O.Cc1ccccc1.ClCCl.O=S(Cl)Cl>[CH3:1][O:2][CH2:3][CH2:4][N:5]([C:6](=[O:7])[c:8]1[c:9]2[c:10]3[c:11]([cH:12][cH:13][s:14]3)[cH:15][cH:16][n:17]2[c:18](=[O:19])[c:20](-[c:21]2[cH:22][cH:23][c:24]([O:25][CH2:26][c:27]3[cH:28][cH:29][cH:30][cH:31][cH:32]3)[cH:33][cH:34]2)[cH:35]1)[c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1\"}",
"molecule": {
"id": "c7jl8xzwnviesrrqaspqy9dv",
"inchikey": "IPAVYMCZLREYAI-UHFFFAOYSA-N",
"smiles": "COCCN(C(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3ccsc3c12)c1ccccc1"
},
"children": [
{
"id": "cmisc0a4p00wv7qddutnwbf4i",
"routeId": "cmisc0a4o00wr7qddj7zq4a90",
"moleculeId": "qmcps298nb7ylrq4jrz65yx6",
"parentId": "cmisc0a4p00wt7qddtrs7cv3w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qmcps298nb7ylrq4jrz65yx6",
"inchikey": "XTTMNDFFWSZHCZ-UHFFFAOYSA-N",
"smiles": "COCCNc1ccccc1"
},
"children": []
},
{
"id": "cmisc0a4p00ww7qddm9cq028c",
"routeId": "cmisc0a4o00wr7qddj7zq4a90",
"moleculeId": "w5gxnwkilygpf9ubnzkv1zh6",
"parentId": "cmisc0a4p00wt7qddtrs7cv3w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06030984;;466922\",\"rsmi\":\"C[O:3][C:2](=[O:1])[c:4]1[c:5]2[c:6]3[c:7]([cH:8][cH:9][s:10]3)[cH:11][cH:12][n:13]2[c:14](=[O:15])[c:16](-[c:17]2[cH:18][cH:19][c:20]([O:21][CH2:22][c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)[cH:29][cH:30]2)[cH:31]1>CCO.O.[K+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]2[c:6]3[c:7]([cH:8][cH:9][s:10]3)[cH:11][cH:12][n:13]2[c:14](=[O:15])[c:16](-[c:17]2[cH:18][cH:19][c:20]([O:21][CH2:22][c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)[cH:29][cH:30]2)[cH:31]1\"}",
"molecule": {
"id": "w5gxnwkilygpf9ubnzkv1zh6",
"inchikey": "NFOXQRJIADFZEO-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3ccsc3c12"
},
"children": [
{
"id": "cmisc0a4p00wx7qddb1deprgv",
"routeId": "cmisc0a4o00wr7qddj7zq4a90",
"moleculeId": "nyvauxr7qh8p1fc0dctg028j",
"parentId": "cmisc0a4p00ww7qddm9cq028c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nyvauxr7qh8p1fc0dctg028j",
"inchikey": "ZRFVIJRHCDSWTM-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3ccsc3c12"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a4p00wu7qddhpsr9m02",
"routeId": "cmisc0a4o00wr7qddj7zq4a90",
"moleculeId": "jgr163woggqzrdt1u6h8sx60",
"parentId": "cmisc0a4p00ws7qddnttwn950",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jgr163woggqzrdt1u6h8sx60",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"children": []
}
]
}
}