Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(Oc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)c1nnn[nH]1
InChiKey
BIINQEZIWVDJML-UHFFFAOYSA-N
Route Signature
9d92bfea5eda7c5a0afefdd4be53b9344b50297df6b84a6813e44641672339d7
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a5800ym7qdd4zzodh4v",
"signature": "9d92bfea5eda7c5a0afefdd4be53b9344b50297df6b84a6813e44641672339d7",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a5800yl7qddym3arl1f",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07012",
"moleculeId": "x16dl02evqqz4ymv4nm7ija1",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "x16dl02evqqz4ymv4nm7ija1",
"inchikey": "BIINQEZIWVDJML-UHFFFAOYSA-N",
"smiles": "CC(Oc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)c1nnn[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a5800yn7qddf2y4lacg",
"routeId": "cmisc0a5800ym7qdd4zzodh4v",
"moleculeId": "x16dl02evqqz4ymv4nm7ija1",
"parentId": null,
"reactionStepId": "giarddq62roi9ax09x6fsxi2",
"isLeaf": false,
"molecule": {
"id": "x16dl02evqqz4ymv4nm7ija1",
"inchikey": "BIINQEZIWVDJML-UHFFFAOYSA-N",
"smiles": "CC(Oc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)c1nnn[nH]1"
},
"reactionStep": {
"id": "giarddq62roi9ax09x6fsxi2",
"reactionHash": "9d52420c7c8cbd7317ed7fb2ebc6755d6ba376c8bf6cb2750e9283c938de616d",
"template": null,
"metadata": "{\"ID\":\"US04962203;;219830\",\"rsmi\":\"CCCC[Sn](CCCC)(CCCC)[N:27]=[N+:26]=[N-:25].[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([CH:7]=[CH:8][c:9]2[n:10][c:11]3[cH:12][c:13]([Cl:14])[cH:15][cH:16][c:17]3[cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)[C:23]#[N:24]>CC(=O)O.CCO.CCOCC.ClCCl>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([CH:7]=[CH:8][c:9]2[n:10][c:11]3[cH:12][c:13]([Cl:14])[cH:15][cH:16][c:17]3[cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)[c:23]1[n:24][n:25][n:26][nH:27]1\"}"
},
"children": [
{
"id": "cmisc0a5800yo7qddr767j3y9",
"routeId": "cmisc0a5800ym7qdd4zzodh4v",
"moleculeId": "o323mrzhtgq8b1vgjfe4gdbd",
"parentId": "cmisc0a5800yn7qddf2y4lacg",
"reactionStepId": "jd5b54g0jgsffkvnujnrvdb5",
"isLeaf": false,
"molecule": {
"id": "o323mrzhtgq8b1vgjfe4gdbd",
"inchikey": "IMJCADYYNDNWLH-UHFFFAOYSA-N",
"smiles": "CC(C#N)Oc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1"
},
"reactionStep": {
"id": "jd5b54g0jgsffkvnujnrvdb5",
"reactionHash": "a691de3af7d46783a38f1eb880131eb039ede0f7f26653e57848616ad3f3d35b",
"template": null,
"metadata": "{\"ID\":\"US04962203;;219832\",\"rsmi\":\"O=[C:3]([CH:2]([CH3:1])[O:5][c:6]1[cH:7][c:8]([CH:9]=[CH:10][c:11]2[n:12][c:13]3[cH:14][c:15]([Cl:16])[cH:17][cH:18][c:19]3[cH:20][cH:21]2)[cH:22][cH:23][cH:24]1)[NH2:4]>CC#N.ClCCl>[CH3:1][CH:2]([C:3]#[N:4])[O:5][c:6]1[cH:7][c:8]([CH:9]=[CH:10][c:11]2[n:12][c:13]3[cH:14][c:15]([Cl:16])[cH:17][cH:18][c:19]3[cH:20][cH:21]2)[cH:22][cH:23][cH:24]1\"}"
},
"children": [
{
"id": "cmisc0a5900yq7qddote7kagz",
"routeId": "cmisc0a5800ym7qdd4zzodh4v",
"moleculeId": "x0ogs14ud2igzzo1uxb798lb",
"parentId": "cmisc0a5800yo7qddr767j3y9",
"reactionStepId": "wvmeghmioj2nq3rk7dy0tl2m",
"isLeaf": false,
"molecule": {
"id": "x0ogs14ud2igzzo1uxb798lb",
"inchikey": "PQMMCTJMCWCNLS-UHFFFAOYSA-N",
"smiles": "CC(Oc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C(N)=O"
},
"reactionStep": {
"id": "wvmeghmioj2nq3rk7dy0tl2m",
"reactionHash": "96fc9c1cf6a53ea3dcad9569dec4ec3bf9bb67f4dd43a3ba60fc204efda5b008",
"template": null,
"metadata": "{\"ID\":\"US04962203;;219831\",\"rsmi\":\"O[C:23]([CH:2]([CH3:1])[O:3][c:4]1[cH:5][c:6]([CH:7]=[CH:8][c:9]2[n:10][c:11]3[cH:12][c:13]([Cl:14])[cH:15][cH:16][c:17]3[cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)=[O:25].[NH3:24]>CCN(CC)CC.CCOC(=O)Cl.ClCCl>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([CH:7]=[CH:8][c:9]2[n:10][c:11]3[cH:12][c:13]([Cl:14])[cH:15][cH:16][c:17]3[cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)[C:23]([NH2:24])=[O:25]\"}"
},
"children": [
{
"id": "cmisc0a5900yr7qddli0xzbui",
"routeId": "cmisc0a5800ym7qdd4zzodh4v",
"moleculeId": "y2f5nuukzpq5yn4yludlza0k",
"parentId": "cmisc0a5900yq7qddote7kagz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y2f5nuukzpq5yn4yludlza0k",
"inchikey": "XNLJGFSXSWPVCV-UHFFFAOYSA-N",
"smiles": "CC(Oc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C(=O)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a5900ys7qddbyazybqn",
"routeId": "cmisc0a5800ym7qdd4zzodh4v",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc0a5900yq7qddote7kagz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0a5800yp7qddldyx861t",
"routeId": "cmisc0a5800ym7qdd4zzodh4v",
"moleculeId": "geh7g5o82v2xiqh1006t2wy6",
"parentId": "cmisc0a5800yn7qddf2y4lacg",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "geh7g5o82v2xiqh1006t2wy6",
"inchikey": "JKVRTUCVPZTEQZ-UHFFFAOYSA-N",
"smiles": "CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[N]=[N+]=[N-]"
},
"reactionStep": null,
"children": []
}
]
}
}