Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1c(C(C)C)nnn1-c1c(Cl)cccc1Cl
InChiKey
DQDPZIRMUJBHTI-UHFFFAOYSA-N
Route Signature
8e1906b19fafdb08edaadaf9af8a6e954ae9e36780882dba8f4e478eaef8c420
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_1a7c5f14413e7636fd254ea3",
"signature": "8e1906b19fafdb08edaadaf9af8a6e954ae9e36780882dba8f4e478eaef8c420",
"contentHash": "9d93bad61a37e261ca95e8e8b94015e53edd74f5d6c69c5763ced12641bb05be",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_6eb9c1a8fb268a61b3e7582b",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-08980",
"moleculeId": "sa_5a1d05d95211af10e080da0c",
"smiles": "CCOC(=O)c1c(C(C)C)nnn1-c1c(Cl)cccc1Cl",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_5a1d05d95211af10e080da0c",
"inchikey": "DQDPZIRMUJBHTI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C(C)C)nnn1-c1c(Cl)cccc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "3254",
"routeId": "sa_1a7c5f14413e7636fd254ea3",
"moleculeId": "sa_5a1d05d95211af10e080da0c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_5a1d05d95211af10e080da0c",
"inchikey": "DQDPZIRMUJBHTI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C(C)C)nnn1-c1c(Cl)cccc1Cl"
},
"smiles": "CCOC(=O)c1c(C(C)C)nnn1-c1c(Cl)cccc1Cl",
"reactionStepId": "sa_b2cc8702845377b13d2c027d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100152166A1;0091;895858\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]#[C:7][CH:8]([CH3:9])[CH3:10].[N-:11]=[N+:12]=[N:13][c:14]1[c:15]([Cl:16])[cH:17][cH:18][cH:19][c:20]1[Cl:21]>Cc1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH:8]([CH3:9])[CH3:10])[n:11][n:12][n:13]1-[c:14]1[c:15]([Cl:16])[cH:17][cH:18][cH:19][c:20]1[Cl:21]\"},\"mapped_reaction_smiles\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]#[C:7][CH:8]([CH3:9])[CH3:10].[N-:11]=[N+:12]=[N:13][c:14]1[c:15]([Cl:16])[cH:17][cH:18][cH:19][c:20]1[Cl:21]>Cc1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH:8]([CH3:9])[CH3:10])[n:11][n:12][n:13]1-[c:14]1[c:15]([Cl:16])[cH:17][cH:18][cH:19][c:20]1[Cl:21]\"}",
"reactionStep": {
"id": "sa_b2cc8702845377b13d2c027d",
"reactionHash": "a2018c8ddf1acfe9ed9e859ac121792fa787b2735067676c8f235db0e776faea"
},
"children": [
{
"id": "3255",
"routeId": "sa_1a7c5f14413e7636fd254ea3",
"moleculeId": "sa_5006ebaac660837ce130eb0c",
"parentId": "3254",
"isLeaf": false,
"molecule": {
"id": "sa_5006ebaac660837ce130eb0c",
"inchikey": "BYRWOSJFHWKXET-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=Nc1c(Cl)cccc1Cl"
},
"smiles": "[N-]=[N+]=Nc1c(Cl)cccc1Cl",
"reactionStepId": "sa_ce0ccde95e8104cb0da91814",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100152166A1;0081;895852\",\"rsmi\":\"[N-]=[N+:2]=[N-:1].[NH2:3][c:4]1[c:5]([Cl:6])[cH:7][cH:8][cH:9][c:10]1[Cl:11]>CCOC(C)=O.Cl.O.O=NO.[Na+].[Na+]>[N-:1]=[N+:2]=[N:3][c:4]1[c:5]([Cl:6])[cH:7][cH:8][cH:9][c:10]1[Cl:11]\"},\"mapped_reaction_smiles\":\"[N-]=[N+:2]=[N-:1].[NH2:3][c:4]1[c:5]([Cl:6])[cH:7][cH:8][cH:9][c:10]1[Cl:11]>CCOC(C)=O.Cl.O.O=NO.[Na+].[Na+]>[N-:1]=[N+:2]=[N:3][c:4]1[c:5]([Cl:6])[cH:7][cH:8][cH:9][c:10]1[Cl:11]\"}",
"reactionStep": {
"id": "sa_ce0ccde95e8104cb0da91814",
"reactionHash": "de29814b814b97e8a993f7068dd5a55c65cf5b1ff94a1b3d0c8d6595e3b6e869"
},
"children": [
{
"id": "3256",
"routeId": "sa_1a7c5f14413e7636fd254ea3",
"moleculeId": "sa_50a8f83dd89c267fbada1205",
"parentId": "3255",
"isLeaf": true,
"molecule": {
"id": "sa_50a8f83dd89c267fbada1205",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"smiles": "[N-]=[N+]=[N-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3257",
"routeId": "sa_1a7c5f14413e7636fd254ea3",
"moleculeId": "sa_ba3435924f8b964173bd6afc",
"parentId": "3255",
"isLeaf": true,
"molecule": {
"id": "sa_ba3435924f8b964173bd6afc",
"inchikey": "JDMFXJULNGEPOI-UHFFFAOYSA-N",
"smiles": "Nc1c(Cl)cccc1Cl"
},
"smiles": "Nc1c(Cl)cccc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3258",
"routeId": "sa_1a7c5f14413e7636fd254ea3",
"moleculeId": "sa_ada14a58f062ac8fc26e26d3",
"parentId": "3254",
"isLeaf": false,
"molecule": {
"id": "sa_ada14a58f062ac8fc26e26d3",
"inchikey": "VYXQGOIIOVRLKW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C#CC(C)C"
},
"smiles": "CCOC(=O)C#CC(C)C",
"reactionStepId": "sa_7b0b69bd779c59d559b6a3c1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100152166A1;0083;895853\",\"rsmi\":\"Cl[C:4]([O:3][CH2:2][CH3:1])=[O:5].[CH:6]#[C:7][CH:8]([CH3:9])[CH3:10]>C1CCOC1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]#[C:7][CH:8]([CH3:9])[CH3:10]\"},\"mapped_reaction_smiles\":\"Cl[C:4]([O:3][CH2:2][CH3:1])=[O:5].[CH:6]#[C:7][CH:8]([CH3:9])[CH3:10]>C1CCOC1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]#[C:7][CH:8]([CH3:9])[CH3:10]\"}",
"reactionStep": {
"id": "sa_7b0b69bd779c59d559b6a3c1",
"reactionHash": "009d27ead725ffb05c4480e5b0cba2cc5863bec8be5eee626183751040faa81f"
},
"children": [
{
"id": "3259",
"routeId": "sa_1a7c5f14413e7636fd254ea3",
"moleculeId": "sa_05207b07b0a235a53d2fe1a1",
"parentId": "3258",
"isLeaf": true,
"molecule": {
"id": "sa_05207b07b0a235a53d2fe1a1",
"inchikey": "RIFGWPKJUGCATF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cl"
},
"smiles": "CCOC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3260",
"routeId": "sa_1a7c5f14413e7636fd254ea3",
"moleculeId": "sa_d625bafdc522f78a2c280397",
"parentId": "3258",
"isLeaf": true,
"molecule": {
"id": "sa_d625bafdc522f78a2c280397",
"inchikey": "USCSRAJGJYMJFZ-UHFFFAOYSA-N",
"smiles": "C#CC(C)C"
},
"smiles": "C#CC(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}