Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(N)=S
InChiKey
KBFSAAZSPYWRFE-UHFFFAOYSA-N
Route Content Hash
c5a339b9ae87b7ef2c157764ad8761bf6a99184ab9d5e1de55e8db3cd541bf06
Route Signature
d6c4e97d89268ae0ac9c2015e6a7a5acd51c82dc668698301d2267b7a3121647
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": "cmisc0aex01xb7qddc6i82gj9",
"signature": "d6c4e97d89268ae0ac9c2015e6a7a5acd51c82dc668698301d2267b7a3121647",
"contentHash": "c5a339b9ae87b7ef2c157764ad8761bf6a99184ab9d5e1de55e8db3cd541bf06",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aex01xa7qddjn37p508",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04685",
"moleculeId": "lo81bq72b7gki5ytl6y1m2ae",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lo81bq72b7gki5ytl6y1m2ae",
"inchikey": "KBFSAAZSPYWRFE-UHFFFAOYSA-N",
"smiles": "COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(N)=S"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aey01xc7qddxhojd6dm",
"routeId": "cmisc0aex01xb7qddc6i82gj9",
"moleculeId": "lo81bq72b7gki5ytl6y1m2ae",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160263112A1;0221;1931382\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:7])S2)cc1.O=[C:5]([c:4]1[c:3]([O:2][CH3:1])[cH:23][c:19]([CH:20]([CH3:21])[CH3:22])[c:9]([O:10][c:11]2[cH:12][n:13][c:14]([NH2:15])[n:16][c:17]2[NH2:18])[cH:8]1)[NH2:6]>C1CCOC1>[CH3:1][O:2][c:3]1[c:4]([C:5]([NH2:6])=[S:7])[cH:8][c:9]([O:10][c:11]2[cH:12][n:13][c:14]([NH2:15])[n:16][c:17]2[NH2:18])[c:19]([CH:20]([CH3:21])[CH3:22])[cH:23]1\"}",
"molecule": {
"id": "lo81bq72b7gki5ytl6y1m2ae",
"inchikey": "KBFSAAZSPYWRFE-UHFFFAOYSA-N",
"smiles": "COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(N)=S"
},
"children": [
{
"id": "cmisc0aey01xd7qddbqw24m13",
"routeId": "cmisc0aex01xb7qddc6i82gj9",
"moleculeId": "ypo4m44cpbn7ix0wuxplc637",
"parentId": "cmisc0aey01xc7qddxhojd6dm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160263112A1;0167;1931360\",\"rsmi\":\"CC[OH:7].[CH3:1][O:2][c:3]1[c:4]([C:5]#[N:6])[cH:8][c:9]([O:10][c:11]2[cH:12][n:13][c:14]([NH2:15])[n:16][c:17]2[NH2:18])[c:19]([CH:20]([CH3:21])[CH3:22])[cH:23]1>[Na+].O>[CH3:1][O:2][c:3]1[c:4]([C:5]([NH2:6])=[O:7])[cH:8][c:9]([O:10][c:11]2[cH:12][n:13][c:14]([NH2:15])[n:16][c:17]2[NH2:18])[c:19]([CH:20]([CH3:21])[CH3:22])[cH:23]1\"}",
"molecule": {
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"inchikey": "QRFLXLOCJNJKEJ-UHFFFAOYSA-N",
"smiles": "COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(N)=O"
},
"children": [
{
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"routeId": "cmisc0aex01xb7qddc6i82gj9",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisc0aey01xd7qddbqw24m13",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
"id": "cmisc0aez01xg7qddr5v1z6ul",
"routeId": "cmisc0aex01xb7qddc6i82gj9",
"moleculeId": "ing8xwrch32nmw54weyx692q",
"parentId": "cmisc0aey01xd7qddbqw24m13",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160263112A1;0161;1931358\",\"rsmi\":\"I[c:4]1[c:3]([O:2][CH3:1])[cH:22][c:18]([CH:19]([CH3:20])[CH3:21])[c:8]([O:9][c:10]2[cH:11][n:12][c:13]([NH2:14])[n:15][c:16]2[NH2:17])[cH:7]1.[Cu][C:5]#[N:6]>CN(C)C=O.O>[CH3:1][O:2][c:3]1[c:4]([C:5]#[N:6])[cH:7][c:8]([O:9][c:10]2[cH:11][n:12][c:13]([NH2:14])[n:15][c:16]2[NH2:17])[c:18]([CH:19]([CH3:20])[CH3:21])[cH:22]1\"}",
"molecule": {
"id": "ing8xwrch32nmw54weyx692q",
"inchikey": "WZTGXCZSRLRAEO-UHFFFAOYSA-N",
"smiles": "COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C#N"
},
"children": [
{
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"moleculeId": "sy9r4c0mzutp4itv9lv09kiz",
"parentId": "cmisc0aez01xg7qddr5v1z6ul",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160263112A1;0159;1931357\",\"rsmi\":\"Cl[I:21].[CH3:1][O:2][c:3]1[cH:4][c:5]([CH:6]([CH3:7])[CH3:8])[c:9]([O:10][c:11]2[cH:12][n:13][c:14]([NH2:15])[n:16][c:17]2[NH2:18])[cH:19][cH:20]1>CC(=O)O.O.O=C(O)O.[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH:6]([CH3:7])[CH3:8])[c:9]([O:10][c:11]2[cH:12][n:13][c:14]([NH2:15])[n:16][c:17]2[NH2:18])[cH:19][c:20]1[I:21]\"}",
"molecule": {
"id": "sy9r4c0mzutp4itv9lv09kiz",
"inchikey": "AATPYXMXFBBKFO-UHFFFAOYSA-N",
"smiles": "COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I"
},
"children": [
{
"id": "cmisc0aez01xj7qddei4qp37j",
"routeId": "cmisc0aex01xb7qddc6i82gj9",
"moleculeId": "bszp6tq4lznrnv4skf1i76xt",
"parentId": "cmisc0aez01xh7qdd4o57mpxv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bszp6tq4lznrnv4skf1i76xt",
"inchikey": "HIKYTWIVLKHYIM-UHFFFAOYSA-N",
"smiles": "COc1ccc(Oc2cnc(N)nc2N)c(C(C)C)c1"
},
"children": []
},
{
"id": "cmisc0aez01xk7qddl519sris",
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"moleculeId": "koq0yufpgjqmr6nbcpntd95n",
"parentId": "cmisc0aez01xh7qdd4o57mpxv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "QZRGKCOWNLSUDK-UHFFFAOYSA-N",
"smiles": "ClI"
},
"children": []
}
]
},
{
"id": "cmisc0aez01xi7qddivr934om",
"routeId": "cmisc0aex01xb7qddc6i82gj9",
"moleculeId": "a44p5hh3ehjlebx17jn2c320",
"parentId": "cmisc0aez01xg7qddr5v1z6ul",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a44p5hh3ehjlebx17jn2c320",
"inchikey": "DULSAGLWMRMKCQ-UHFFFAOYSA-N",
"smiles": "N#[C][Cu]"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0aey01xe7qddb1szpwch",
"routeId": "cmisc0aex01xb7qddc6i82gj9",
"moleculeId": "zjekodfsed5v9biubn64b6dh",
"parentId": "cmisc0aey01xc7qddxhojd6dm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjekodfsed5v9biubn64b6dh",
"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"children": []
}
]
}
}