Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(NC2CCOCC2)cccc1C(=O)NCC(O)CN1CCc2ccccc2C1
InChiKey
ROLLATFNHJSZMI-UHFFFAOYSA-N
Route Content Hash
3b07e7c7a6867729bc7b08a94397b8d82bd4a51ad2781a2c895344e75acc27f6
Route Signature
2679de4932626725d9425e02842cbff19492005f0f199d574c9e3ee1b64f0e41
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": "cmisc006001wt19ddnrnk8nsk",
"signature": "2679de4932626725d9425e02842cbff19492005f0f199d574c9e3ee1b64f0e41",
"contentHash": "3b07e7c7a6867729bc7b08a94397b8d82bd4a51ad2781a2c895344e75acc27f6",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc006001ws19ddufx4yiki",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02683",
"moleculeId": "ke1kz3johejtco3jzkgv476s",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ke1kz3johejtco3jzkgv476s",
"inchikey": "ROLLATFNHJSZMI-UHFFFAOYSA-N",
"smiles": "Cc1c(NC2CCOCC2)cccc1C(=O)NCC(O)CN1CCc2ccccc2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc006001wu19ddoxsqnt53",
"routeId": "cmisc006001wt19ddnrnk8nsk",
"moleculeId": "ke1kz3johejtco3jzkgv476s",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140329794A1;0363;1607333\",\"rsmi\":\"O=[C:26]1[CH2:27][CH2:28][O:29][CH2:30][CH2:31]1.[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][CH:8]([OH:9])[CH2:10][N:11]2[CH2:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[CH2:20]2)[cH:21][cH:22][cH:23][c:24]1[NH2:25]>CC(=O)O.CO.BC#N.[Na+]>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][CH:8]([OH:9])[CH2:10][N:11]2[CH2:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[CH2:20]2)[cH:21][cH:22][cH:23][c:24]1[NH:25][CH:26]1[CH2:27][CH2:28][O:29][CH2:30][CH2:31]1\"}",
"molecule": {
"id": "ke1kz3johejtco3jzkgv476s",
"inchikey": "ROLLATFNHJSZMI-UHFFFAOYSA-N",
"smiles": "Cc1c(NC2CCOCC2)cccc1C(=O)NCC(O)CN1CCc2ccccc2C1"
},
"children": [
{
"id": "cmisc006001wv19ddt5611tvj",
"routeId": "cmisc006001wt19ddnrnk8nsk",
"moleculeId": "ai8mv3zx7bf1ut6i1upsfb18",
"parentId": "cmisc006001wu19ddoxsqnt53",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140329794A1;0361;1607332\",\"rsmi\":\"O=[N+:25]([O-])[c:24]1[c:2]([CH3:1])[c:3]([C:4](=[O:5])[NH:6][CH2:7][CH:8]([OH:9])[CH2:10][N:11]2[CH2:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[CH2:20]2)[cH:21][cH:22][cH:23]1>CCO.O.Cl.[Fe].N>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][CH:8]([OH:9])[CH2:10][N:11]2[CH2:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[CH2:20]2)[cH:21][cH:22][cH:23][c:24]1[NH2:25]\"}",
"molecule": {
"id": "ai8mv3zx7bf1ut6i1upsfb18",
"inchikey": "SECBNRNLENXNOR-UHFFFAOYSA-N",
"smiles": "Cc1c(N)cccc1C(=O)NCC(O)CN1CCc2ccccc2C1"
},
"children": [
{
"id": "cmisc006101wx19ddu0q7632x",
"routeId": "cmisc006001wt19ddnrnk8nsk",
"moleculeId": "zaxsx9yhuikdyoydtdpqvl62",
"parentId": "cmisc006001wv19ddt5611tvj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140329794A1;0359;1607331\",\"rsmi\":\"O[C:4]([c:3]1[c:2]([CH3:1])[c:24]([N+:25](=[O:26])[O-:27])[cH:23][cH:22][cH:21]1)=[O:5].[NH2:6][CH2:7][CH:8]([OH:9])[CH2:10][N:11]1[CH2:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]2[CH2:20]1>CCN(CC)CC.CCN=C=NCCCN(C)C.ClCCl.On1nnc2ccccc21>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][CH:8]([OH:9])[CH2:10][N:11]2[CH2:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[CH2:20]2)[cH:21][cH:22][cH:23][c:24]1[N+:25](=[O:26])[O-:27]\"}",
"molecule": {
"id": "zaxsx9yhuikdyoydtdpqvl62",
"inchikey": "TXFAUFWFWYKEKN-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)NCC(O)CN2CCc3ccccc3C2)cccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc006101wy19dd5st8zm5i",
"routeId": "cmisc006001wt19ddnrnk8nsk",
"moleculeId": "nto5gqeck67kdkbheaxd41jk",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "YPQAFWHSMWWPLX-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)O)cccc1[N+](=O)[O-]"
},
"children": []
},
{
"id": "cmisc006101wz19ddftv7yhyp",
"routeId": "cmisc006001wt19ddnrnk8nsk",
"moleculeId": "jrx6ex5e04igi13pl4r6egcs",
"parentId": "cmisc006101wx19ddu0q7632x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140329794A1;0387;1607342\",\"rsmi\":\"[CH2:2]1[CH:3]([CH2:5][N:6]2[CH2:7][CH2:8][c:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[CH2:15]2)[O:4]1.[NH3:1]>CCO>[NH2:1][CH2:2][CH:3]([OH:4])[CH2:5][N:6]1[CH2:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[CH2:15]1\"}",
"molecule": {
"id": "jrx6ex5e04igi13pl4r6egcs",
"inchikey": "BYWDGTKESWRSML-UHFFFAOYSA-N",
"smiles": "NCC(O)CN1CCc2ccccc2C1"
},
"children": [
{
"id": "cmisc006101x019ddj61crfnm",
"routeId": "cmisc006001wt19ddnrnk8nsk",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc006101wz19ddftv7yhyp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisc006101x119ddtjhqrai9",
"routeId": "cmisc006001wt19ddnrnk8nsk",
"moleculeId": "zu4h7idhtn7ra42dn573zxdb",
"parentId": "cmisc006101wz19ddftv7yhyp",
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"molecule": {
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"inchikey": "OBDIDGKANKNXDV-UHFFFAOYSA-N",
"smiles": "c1ccc2c(c1)CCN(CC1CO1)C2"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc006101ww19dd8uxucdfm",
"routeId": "cmisc006001wt19ddnrnk8nsk",
"moleculeId": "ckqq9pvl9rfv6579nqs3svuf",
"parentId": "cmisc006001wu19ddoxsqnt53",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ckqq9pvl9rfv6579nqs3svuf",
"inchikey": "JMJRYTGVHCAYCT-UHFFFAOYSA-N",
"smiles": "O=C1CCOCC1"
},
"children": []
}
]
}
}