Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC(=O)O)cc3)C2c2ccc(C(C)(C)C)cc2)s1
InChiKey
HQMHIVGTRAFDDV-UHFFFAOYSA-N
Route Signature
1e428a86f300c29f92d9bacfcc37876e0f89e352efd226ec59e6af13204c1024
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b2145fd36533fa6c9f5e3b1f",
"signature": "1e428a86f300c29f92d9bacfcc37876e0f89e352efd226ec59e6af13204c1024",
"contentHash": "6c43d8d0e58d9e2eb4eff37c6c97c79a0ab4afd0c7e05e1ee6ada1f5aac9d089",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_643fcc9d6168ef9e1b15a39d",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06249",
"moleculeId": "sa_35b6e294d8786e089338904b",
"smiles": "Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC(=O)O)cc3)C2c2ccc(C(C)(C)C)cc2)s1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_35b6e294d8786e089338904b",
"inchikey": "HQMHIVGTRAFDDV-UHFFFAOYSA-N",
"smiles": "Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC(=O)O)cc3)C2c2ccc(C(C)(C)C)cc2)s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7936",
"routeId": "sa_b2145fd36533fa6c9f5e3b1f",
"moleculeId": "sa_35b6e294d8786e089338904b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_35b6e294d8786e089338904b",
"inchikey": "HQMHIVGTRAFDDV-UHFFFAOYSA-N",
"smiles": "Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC(=O)O)cc3)C2c2ccc(C(C)(C)C)cc2)s1"
},
"smiles": "Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC(=O)O)cc3)C2c2ccc(C(C)(C)C)cc2)s1",
"reactionStepId": "sa_19393257d8a65f824fb3df48",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120189579A1;0099;1245096\",\"rsmi\":\"CCO[C:7](=[O:8])[C:9]([OH:10])=[CH:11][C:12](=[O:13])[c:14]1[cH:15][cH:16][c:17]([O:18][CH2:19][C:20](=[O:21])[OH:22])[cH:23][cH:24]1.O=[CH:25][c:26]1[cH:27][cH:28][c:29]([C:30]([CH3:31])([CH3:32])[CH3:33])[cH:34][cH:35]1.[CH3:1][c:2]1[n:3][n:4][c:5]([NH2:6])[s:36]1>>[CH3:1][c:2]1[n:3][n:4][c:5]([N:6]2[C:7](=[O:8])[C:9]([OH:10])=[C:11]([C:12](=[O:13])[c:14]3[cH:15][cH:16][c:17]([O:18][CH2:19][C:20](=[O:21])[OH:22])[cH:23][cH:24]3)[CH:25]2[c:26]2[cH:27][cH:28][c:29]([C:30]([CH3:31])([CH3:32])[CH3:33])[cH:34][cH:35]2)[s:36]1\"},\"mapped_reaction_smiles\":\"CCO[C:7](=[O:8])[C:9]([OH:10])=[CH:11][C:12](=[O:13])[c:14]1[cH:15][cH:16][c:17]([O:18][CH2:19][C:20](=[O:21])[OH:22])[cH:23][cH:24]1.O=[CH:25][c:26]1[cH:27][cH:28][c:29]([C:30]([CH3:31])([CH3:32])[CH3:33])[cH:34][cH:35]1.[CH3:1][c:2]1[n:3][n:4][c:5]([NH2:6])[s:36]1>>[CH3:1][c:2]1[n:3][n:4][c:5]([N:6]2[C:7](=[O:8])[C:9]([OH:10])=[C:11]([C:12](=[O:13])[c:14]3[cH:15][cH:16][c:17]([O:18][CH2:19][C:20](=[O:21])[OH:22])[cH:23][cH:24]3)[CH:25]2[c:26]2[cH:27][cH:28][c:29]([C:30]([CH3:31])([CH3:32])[CH3:33])[cH:34][cH:35]2)[s:36]1\"}",
"reactionStep": {
"id": "sa_19393257d8a65f824fb3df48",
"reactionHash": "d82e22b04cb34d13f86261faf45c1c12fc56fbe5387f21ba8026c56f189f19ce"
},
"children": [
{
"id": "7937",
"routeId": "sa_b2145fd36533fa6c9f5e3b1f",
"moleculeId": "sa_3dabef24cac0b374cbb45052",
"parentId": "7936",
"isLeaf": false,
"molecule": {
"id": "sa_3dabef24cac0b374cbb45052",
"inchikey": "HFFCJVWKRPMFIA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(O)=CC(=O)c1ccc(OCC(=O)O)cc1"
},
"smiles": "CCOC(=O)C(O)=CC(=O)c1ccc(OCC(=O)O)cc1",
"reactionStepId": "sa_d2df0fd449a62b17e67b1b68",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120189579A1;0146;1245126\",\"rsmi\":\"CCO[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])=[O:7].[CH3:8][C:9](=[O:10])[c:11]1[cH:12][cH:13][c:14]([O:15][CH2:16][C:17](=[O:18])[OH:19])[cH:20][cH:21]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([OH:7])=[CH:8][C:9](=[O:10])[c:11]1[cH:12][cH:13][c:14]([O:15][CH2:16][C:17](=[O:18])[OH:19])[cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"CCO[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])=[O:7].[CH3:8][C:9](=[O:10])[c:11]1[cH:12][cH:13][c:14]([O:15][CH2:16][C:17](=[O:18])[OH:19])[cH:20][cH:21]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([OH:7])=[CH:8][C:9](=[O:10])[c:11]1[cH:12][cH:13][c:14]([O:15][CH2:16][C:17](=[O:18])[OH:19])[cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_d2df0fd449a62b17e67b1b68",
"reactionHash": "8c55f1563cc456743cebd30c20b7676a24774f9927506675b90ffe0ac12301b7"
},
"children": [
{
"id": "7938",
"routeId": "sa_b2145fd36533fa6c9f5e3b1f",
"moleculeId": "sa_14e371e3ece3033255f4b2fe",
"parentId": "7937",
"isLeaf": true,
"molecule": {
"id": "sa_14e371e3ece3033255f4b2fe",
"inchikey": "KMXZEXUYXUMHEQ-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(OCC(=O)O)cc1"
},
"smiles": "CC(=O)c1ccc(OCC(=O)O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7939",
"routeId": "sa_b2145fd36533fa6c9f5e3b1f",
"moleculeId": "sa_ab0a3cf4ca71164a04c8f94b",
"parentId": "7937",
"isLeaf": true,
"molecule": {
"id": "sa_ab0a3cf4ca71164a04c8f94b",
"inchikey": "WYACBZDAHNBPPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)OCC"
},
"smiles": "CCOC(=O)C(=O)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7940",
"routeId": "sa_b2145fd36533fa6c9f5e3b1f",
"moleculeId": "sa_9b6a4351d03de08b7a4d4d51",
"parentId": "7936",
"isLeaf": true,
"molecule": {
"id": "sa_9b6a4351d03de08b7a4d4d51",
"inchikey": "HMPUHXCGUHDVBI-UHFFFAOYSA-N",
"smiles": "Cc1n[nH]c(=N)s1"
},
"smiles": "Cc1nnc(N)s1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7941",
"routeId": "sa_b2145fd36533fa6c9f5e3b1f",
"moleculeId": "sa_1b2934177e3630f9223495fb",
"parentId": "7936",
"isLeaf": true,
"molecule": {
"id": "sa_1b2934177e3630f9223495fb",
"inchikey": "OTXINXDGSUFPNU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(C=O)cc1"
},
"smiles": "CC(C)(C)c1ccc(C=O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}