Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)O
InChiKey
JKECAYNPJYJGDF-UHFFFAOYSA-N
Route Signature
fdacd87e2de495e22a16ca5c9e2eddea72186f2e19a2bb9e0129cdacf6d25fab
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a6f0a30f59cadebc4966917c",
"signature": "fdacd87e2de495e22a16ca5c9e2eddea72186f2e19a2bb9e0129cdacf6d25fab",
"contentHash": "41548bb6d63f44b0a2ebe9b55090c6554555653ea7a965f073f888a04583d894",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_349540aca7b2dbee1c0b4f86",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05826",
"moleculeId": "sa_06c86a39c48bc071d2bc8ce0",
"smiles": "Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)O",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_06c86a39c48bc071d2bc8ce0",
"inchikey": "JKECAYNPJYJGDF-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7808",
"routeId": "sa_a6f0a30f59cadebc4966917c",
"moleculeId": "sa_06c86a39c48bc071d2bc8ce0",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_06c86a39c48bc071d2bc8ce0",
"inchikey": "JKECAYNPJYJGDF-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)O"
},
"smiles": "Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)O",
"reactionStepId": "sa_802bf224a5d0398fa0efbd4a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140128425A1;0389;1522122\",\"rsmi\":\"CC[O:6][C:4]([c:3]1[c:2]([CH3:1])[n:21][c:20]2[n:7]1[cH:8][cH:9][cH:10][c:11]2[O:12][CH2:13][CH:14]1[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]1)=[O:5]>C1COCCO1.Cl.[Na+].O>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[n:7]2[cH:8][cH:9][cH:10][c:11]([O:12][CH2:13][CH:14]3[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]3)[c:20]2[n:21]1\"},\"mapped_reaction_smiles\":\"CC[O:6][C:4]([c:3]1[c:2]([CH3:1])[n:21][c:20]2[n:7]1[cH:8][cH:9][cH:10][c:11]2[O:12][CH2:13][CH:14]1[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]1)=[O:5]>C1COCCO1.Cl.[Na+].O>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[n:7]2[cH:8][cH:9][cH:10][c:11]([O:12][CH2:13][CH:14]3[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]3)[c:20]2[n:21]1\"}",
"reactionStep": {
"id": "sa_802bf224a5d0398fa0efbd4a",
"reactionHash": "658fbe91ca325bc7177c011d7c277c44c15bed2b882f7d24b28b11002e36693f"
},
"children": [
{
"id": "7809",
"routeId": "sa_a6f0a30f59cadebc4966917c",
"moleculeId": "sa_42123bcdb9a42397151fa209",
"parentId": "7808",
"isLeaf": false,
"molecule": {
"id": "sa_42123bcdb9a42397151fa209",
"inchikey": "UWFCQLQHZYDYOB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C)nc2c(OCC3CCCCC3)cccn12"
},
"smiles": "CCOC(=O)c1c(C)nc2c(OCC3CCCCC3)cccn12",
"reactionStepId": "sa_cfb03973e87bfa4098607a34",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140128425A1;0384;1522121\",\"rsmi\":\"O=[C:7]([CH:6](Cl)[C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:8].[NH2:9][c:10]1[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]2)[cH:20][cH:21][cH:22][n:23]1>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]2[c:11]([O:12][CH2:13][CH:14]3[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]3)[cH:20][cH:21][cH:22][n:23]12\"},\"mapped_reaction_smiles\":\"O=[C:7]([CH:6](Cl)[C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:8].[NH2:9][c:10]1[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]2)[cH:20][cH:21][cH:22][n:23]1>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]2[c:11]([O:12][CH2:13][CH:14]3[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]3)[cH:20][cH:21][cH:22][n:23]12\"}",
"reactionStep": {
"id": "sa_cfb03973e87bfa4098607a34",
"reactionHash": "0231c50eb473885234e28346a3f6e9020f089d0d2b2021ab4d696203eaf89054"
},
"children": [
{
"id": "7810",
"routeId": "sa_a6f0a30f59cadebc4966917c",
"moleculeId": "sa_93c609cf28f4aa1078cc7c95",
"parentId": "7809",
"isLeaf": false,
"molecule": {
"id": "sa_93c609cf28f4aa1078cc7c95",
"inchikey": "GSQLAKVHHSYJHS-UHFFFAOYSA-N",
"smiles": "Nc1ncccc1OCC1CCCCC1"
},
"smiles": "Nc1ncccc1OCC1CCCCC1",
"reactionStepId": "sa_8c9a517975afc6e69bd2c4eb",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140128425A1;0380;1522120\",\"rsmi\":\"Br[CH2:9][CH:10]1[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]1.[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1[OH:8]>CO.O.[Na+].O>[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1[O:8][CH2:9][CH:10]1[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]1\"},\"mapped_reaction_smiles\":\"Br[CH2:9][CH:10]1[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]1.[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1[OH:8]>CO.O.[Na+].O>[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1[O:8][CH2:9][CH:10]1[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]1\"}",
"reactionStep": {
"id": "sa_8c9a517975afc6e69bd2c4eb",
"reactionHash": "5c0f2f9c6b22688e892da61f9477d7ca2ccf0839ea1abf38bd12fc615c02da35"
},
"children": [
{
"id": "7811",
"routeId": "sa_a6f0a30f59cadebc4966917c",
"moleculeId": "sa_217190b95efbe2d311b852b4",
"parentId": "7810",
"isLeaf": true,
"molecule": {
"id": "sa_217190b95efbe2d311b852b4",
"inchikey": "BMTSZVZQNMNPCT-UHFFFAOYSA-N",
"smiles": "Nc1ncccc1O"
},
"smiles": "Nc1ncccc1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7812",
"routeId": "sa_a6f0a30f59cadebc4966917c",
"moleculeId": "sa_670636e04c850e1fb5951b0a",
"parentId": "7810",
"isLeaf": true,
"molecule": {
"id": "sa_670636e04c850e1fb5951b0a",
"inchikey": "UUWSLBWDFJMSFP-UHFFFAOYSA-N",
"smiles": "BrCC1CCCCC1"
},
"smiles": "BrCC1CCCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7813",
"routeId": "sa_a6f0a30f59cadebc4966917c",
"moleculeId": "sa_ae0eb939e3b9533198f770a9",
"parentId": "7809",
"isLeaf": true,
"molecule": {
"id": "sa_ae0eb939e3b9533198f770a9",
"inchikey": "RDULEYWUGKOCMR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cl)C(C)=O"
},
"smiles": "CCOC(=O)C(Cl)C(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}