Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCOCCOCCN
InChiKey
UWGKBPIURBIGKJ-UHFFFAOYSA-N
Route Signature
e05bd38ed1499ea684875a93521462e9054c1559689ba1396cd26002d3ce4852
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_722fa028b7ad4f0b7640f526",
"signature": "e05bd38ed1499ea684875a93521462e9054c1559689ba1396cd26002d3ce4852",
"contentHash": "a5b5cad26c32a7af9b757292343b5d4651f922677c069c74ae6bba22236dcd33",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_13a9a201f0623246ec43f8af",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-02507",
"moleculeId": "sa_2c1146b9aa32c5f1f5a2365f",
"smiles": "CCCCCCOCCOCCN",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2c1146b9aa32c5f1f5a2365f",
"inchikey": "UWGKBPIURBIGKJ-UHFFFAOYSA-N",
"smiles": "CCCCCCOCCOCCN"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "6381",
"routeId": "sa_722fa028b7ad4f0b7640f526",
"moleculeId": "sa_2c1146b9aa32c5f1f5a2365f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2c1146b9aa32c5f1f5a2365f",
"inchikey": "UWGKBPIURBIGKJ-UHFFFAOYSA-N",
"smiles": "CCCCCCOCCOCCN"
},
"smiles": "CCCCCCOCCOCCN",
"reactionStepId": "sa_fc6b19c056efe252fa077da7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160022642A1;0481;1825518\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:13][CH2:12][CH2:11][O:10][CH2:9][CH2:8][O:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1]>C1COCCO1.Cl.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][CH2:8][CH2:9][O:10][CH2:11][CH2:12][NH2:13]\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[NH:13][CH2:12][CH2:11][O:10][CH2:9][CH2:8][O:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1]>C1COCCO1.Cl.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][CH2:8][CH2:9][O:10][CH2:11][CH2:12][NH2:13]\"}",
"reactionStep": {
"id": "sa_fc6b19c056efe252fa077da7",
"reactionHash": "ef2cf01b53e86db6708444d5255869a50831481989ac74246a324bbab979f54f"
},
"children": [
{
"id": "6382",
"routeId": "sa_722fa028b7ad4f0b7640f526",
"moleculeId": "sa_a31aa10fa45b65e0560753e1",
"parentId": "6381",
"isLeaf": false,
"molecule": {
"id": "sa_a31aa10fa45b65e0560753e1",
"inchikey": "ZFHHUYLCTIBKHC-UHFFFAOYSA-N",
"smiles": "CCCCCCOCCOCCNC(=O)OC(C)(C)C"
},
"smiles": "CCCCCCOCCOCCNC(=O)OC(C)(C)C",
"reactionStepId": "sa_9ae69065b28dd096a263deee",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160022642A1;0479;1825517\",\"rsmi\":\"I[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1].[OH:7][CH2:8][CH2:9][O:10][CH2:11][CH2:12][NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20]>C1CCOC1.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][CH2:8][CH2:9][O:10][CH2:11][CH2:12][NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20]\"},\"mapped_reaction_smiles\":\"I[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1].[OH:7][CH2:8][CH2:9][O:10][CH2:11][CH2:12][NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20]>C1CCOC1.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][CH2:8][CH2:9][O:10][CH2:11][CH2:12][NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20]\"}",
"reactionStep": {
"id": "sa_9ae69065b28dd096a263deee",
"reactionHash": "2e1f74b0f21d9d62ca13a43452b7329e4419f8fdcd052c4589bf52e23751efd2"
},
"children": [
{
"id": "6383",
"routeId": "sa_722fa028b7ad4f0b7640f526",
"moleculeId": "sa_597fdd56c0f2406501f7c383",
"parentId": "6382",
"isLeaf": true,
"molecule": {
"id": "sa_597fdd56c0f2406501f7c383",
"inchikey": "ANOOTOPTCJRUPK-UHFFFAOYSA-N",
"smiles": "CCCCCCI"
},
"smiles": "CCCCCCI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6384",
"routeId": "sa_722fa028b7ad4f0b7640f526",
"moleculeId": "sa_6412d22a186d927d419ba89a",
"parentId": "6382",
"isLeaf": false,
"molecule": {
"id": "sa_6412d22a186d927d419ba89a",
"inchikey": "KSFVNEXYCULLEJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCOCCO"
},
"smiles": "CC(C)(C)OC(=O)NCCOCCO",
"reactionStepId": "sa_35aba0a8d5be47f6a577f15b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160022642A1;0458;1825512\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][OH:14]>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][OH:14]\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][OH:14]>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][OH:14]\"}",
"reactionStep": {
"id": "sa_35aba0a8d5be47f6a577f15b",
"reactionHash": "5574141241ba16e22983feb225f95e8a79c2b183ffa6d42bbd42e0d17821d146"
},
"children": [
{
"id": "6385",
"routeId": "sa_722fa028b7ad4f0b7640f526",
"moleculeId": "sa_b273d4d4546165bca2b249b5",
"parentId": "6384",
"isLeaf": true,
"molecule": {
"id": "sa_b273d4d4546165bca2b249b5",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6386",
"routeId": "sa_722fa028b7ad4f0b7640f526",
"moleculeId": "sa_35954def49f0c34a93468e4a",
"parentId": "6384",
"isLeaf": true,
"molecule": {
"id": "sa_35954def49f0c34a93468e4a",
"inchikey": "GIAFURWZWWWBQT-UHFFFAOYSA-N",
"smiles": "NCCOCCO"
},
"smiles": "NCCOCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}