Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCOc1cc2c(Nc3cc(OC)c(Cl)cc3Cl)c(C#N)cnc2cc1OCCOC
InChiKey
VFYULBSOWVNOGO-UHFFFAOYSA-N
Route Content Hash
37e0c8680fc44d3914f1ed8b882253631079ed0f22942d2ff5c94983d3918de0
Route Signature
b8ab3de98e1dbe15538cfb47a3536446f26fe4ee89973421c2378c3175eeba56
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ade01rf7qddl05la46o",
"signature": "b8ab3de98e1dbe15538cfb47a3536446f26fe4ee89973421c2378c3175eeba56",
"contentHash": "37e0c8680fc44d3914f1ed8b882253631079ed0f22942d2ff5c94983d3918de0",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0add01re7qdd3q77t6nk",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03433",
"moleculeId": "g9735hl8yqxs63n7vjjfwzm7",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "g9735hl8yqxs63n7vjjfwzm7",
"inchikey": "VFYULBSOWVNOGO-UHFFFAOYSA-N",
"smiles": "CCCCOc1cc2c(Nc3cc(OC)c(Cl)cc3Cl)c(C#N)cnc2cc1OCCOC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ade01rg7qddokvhk4a1",
"routeId": "cmisc0ade01rf7qddl05la46o",
"moleculeId": "g9735hl8yqxs63n7vjjfwzm7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06780996B2;;658264\",\"rsmi\":\"Cl[c:20]1[c:17]([C:18]#[N:19])[cH:16][n:15][c:14]2[cH:13][c:7]([O:8][CH2:9][CH2:10][O:11][CH3:12])[c:6]([O:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:33][c:32]21.[NH2:21][c:22]1[c:23]([Cl:24])[cH:25][c:26]([Cl:27])[c:28]([O:29][CH3:30])[cH:31]1>CCOCCO.Cl.c1ccncc1>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([O:8][CH2:9][CH2:10][O:11][CH3:12])[cH:13][c:14]2[n:15][cH:16][c:17]([C:18]#[N:19])[c:20]([NH:21][c:22]3[c:23]([Cl:24])[cH:25][c:26]([Cl:27])[c:28]([O:29][CH3:30])[cH:31]3)[c:32]2[cH:33]1\"}",
"molecule": {
"id": "g9735hl8yqxs63n7vjjfwzm7",
"inchikey": "VFYULBSOWVNOGO-UHFFFAOYSA-N",
"smiles": "CCCCOc1cc2c(Nc3cc(OC)c(Cl)cc3Cl)c(C#N)cnc2cc1OCCOC"
},
"children": [
{
"id": "cmisc0ade01rh7qdd5tzjv6l0",
"routeId": "cmisc0ade01rf7qddl05la46o",
"moleculeId": "ar20qe4cj7zd2zvyctkywc1x",
"parentId": "cmisc0ade01rg7qddokvhk4a1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06780996B2;;658239\",\"rsmi\":\"O[CH2:4][CH2:3][CH2:2][CH3:1].[OH:5][c:6]1[c:7]([O:8][CH2:9][CH2:10][O:11][CH3:12])[cH:13][c:14]2[n:15][cH:16][c:17]([C:18]#[N:19])[c:20]([Cl:21])[c:22]2[cH:23]1>CCOC(=O)N=NC(=O)OCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([O:8][CH2:9][CH2:10][O:11][CH3:12])[cH:13][c:14]2[n:15][cH:16][c:17]([C:18]#[N:19])[c:20]([Cl:21])[c:22]2[cH:23]1\"}",
"molecule": {
"id": "ar20qe4cj7zd2zvyctkywc1x",
"inchikey": "ALRHTUFHJRYUTP-UHFFFAOYSA-N",
"smiles": "CCCCOc1cc2c(Cl)c(C#N)cnc2cc1OCCOC"
},
"children": [
{
"id": "cmisc0adf01rj7qdd0gy7bs38",
"routeId": "cmisc0ade01rf7qddl05la46o",
"moleculeId": "cgu5fzfe9iz6tw2abca2nnfu",
"parentId": "cmisc0ade01rh7qdd5tzjv6l0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cgu5fzfe9iz6tw2abca2nnfu",
"inchikey": "LRHPLDYGYMQRHN-UHFFFAOYSA-N",
"smiles": "CCCCO"
},
"children": []
},
{
"id": "cmisc0adf01rk7qddlzd1s7d7",
"routeId": "cmisc0ade01rf7qddl05la46o",
"moleculeId": "bdwv1s7rxiumd14wmmkx5m4g",
"parentId": "cmisc0ade01rh7qdd5tzjv6l0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06780996B2;;658238\",\"rsmi\":\"c1ccc(C[O:8][c:7]2[c:6]([O:5][CH2:4][CH2:3][O:2][CH3:1])[cH:12][c:11]3[c:10]([cH:9]2)[c:18]([Cl:19])[c:15]([C:16]#[N:17])[cH:14][n:13]3)cc1>CSc1ccccc1.O=C(O)C(F)(F)F>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([OH:8])[cH:9][c:10]2[c:11]([cH:12]1)[n:13][cH:14][c:15]([C:16]#[N:17])[c:18]2[Cl:19]\"}",
"molecule": {
"id": "bdwv1s7rxiumd14wmmkx5m4g",
"inchikey": "QONXWRHVPPDHRD-UHFFFAOYSA-N",
"smiles": "COCCOc1cc2ncc(C#N)c(Cl)c2cc1O"
},
"children": [
{
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"moleculeId": "fnci0j9805h1fph35abo7gu4",
"parentId": "cmisc0adf01rk7qddlzd1s7d7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06780996B2;;658237\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:26].O[c:25]1[c:17]2[cH:16][c:7]([O:8][CH2:9][c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[c:6]([O:5][CH2:4][CH2:3][O:2][CH3:1])[cH:19][c:18]2[n:20][cH:21][c:22]1[C:23]#[N:24]>>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][c:17]2[c:18]([cH:19]1)[n:20][cH:21][c:22]([C:23]#[N:24])[c:25]2[Cl:26]\"}",
"molecule": {
"id": "fnci0j9805h1fph35abo7gu4",
"inchikey": "JRPUZVPXSUBUHV-UHFFFAOYSA-N",
"smiles": "COCCOc1cc2ncc(C#N)c(Cl)c2cc1OCc1ccccc1"
},
"children": [
{
"id": "cmisc0adf01rm7qddt5yni3km",
"routeId": "cmisc0ade01rf7qddl05la46o",
"moleculeId": "gbe70bto9w55aqtochsy307x",
"parentId": "cmisc0adf01rl7qdd1bstndju",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gbe70bto9w55aqtochsy307x",
"inchikey": "MAQNPXCFCQSVOP-UHFFFAOYSA-N",
"smiles": "COCCOc1cc2[nH]cc(C#N)c(=O)c2cc1OCc1ccccc1"
},
"children": []
},
{
"id": "cmisc0adf01rn7qddz0vla6cm",
"routeId": "cmisc0ade01rf7qddl05la46o",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc0adf01rl7qdd1bstndju",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0adf01ri7qdd9fv1vj3m",
"routeId": "cmisc0ade01rf7qddl05la46o",
"moleculeId": "xq9nv1wdhynq3o5jmmfrtblu",
"parentId": "cmisc0ade01rg7qddokvhk4a1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xq9nv1wdhynq3o5jmmfrtblu",
"inchikey": "AJROJTARXSATEB-UHFFFAOYSA-N",
"smiles": "COc1cc(N)c(Cl)cc1Cl"
},
"children": []
}
]
}
}