Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)cc2c1
InChiKey
YAPRAFFKTMYUBP-UHFFFAOYSA-N
Route Signature
7706307fd4757c6f46b231a0bf464185d664ace7bbe7a26fba00346ad638ce5c
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_5a75a6a7d83ad9ddbeabcf73",
"signature": "7706307fd4757c6f46b231a0bf464185d664ace7bbe7a26fba00346ad638ce5c",
"contentHash": "12ebca9e64e52dc1cec8dad66b6d6c7d97aeaf77f455bb18989ee79577aae0a0",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_416ad1d44fd1f87b6df3427a",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-02974",
"moleculeId": "sa_b9e4cfa83093208561660abb",
"smiles": "Cc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)cc2c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b9e4cfa83093208561660abb",
"inchikey": "YAPRAFFKTMYUBP-UHFFFAOYSA-N",
"smiles": "Cc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)cc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "6597",
"routeId": "sa_5a75a6a7d83ad9ddbeabcf73",
"moleculeId": "sa_b9e4cfa83093208561660abb",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b9e4cfa83093208561660abb",
"inchikey": "YAPRAFFKTMYUBP-UHFFFAOYSA-N",
"smiles": "Cc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)cc2c1"
},
"smiles": "Cc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)cc2c1",
"reactionStepId": "sa_b205b2907e518dcd0eca7443",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120270203A1;0456;1288597\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8]([NH2:9])[c:18]([C:17]#[C:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:19]1>C1CCOC1.CC(C)(C)O.CN1CCCC1=O.O.[K+]>[CH3:1][c:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8]2[nH:9][c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[cH:17][c:18]2[cH:19]1\"},\"mapped_reaction_smiles\":\"[CH3:1][c:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8]([NH2:9])[c:18]([C:17]#[C:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:19]1>C1CCOC1.CC(C)(C)O.CN1CCCC1=O.O.[K+]>[CH3:1][c:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8]2[nH:9][c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[cH:17][c:18]2[cH:19]1\"}",
"reactionStep": {
"id": "sa_b205b2907e518dcd0eca7443",
"reactionHash": "843bd3c75ff31de3daa03ac1ac75b07a84d80c1b7959ad95a00e4e10de5c025d"
},
"children": [
{
"id": "6598",
"routeId": "sa_5a75a6a7d83ad9ddbeabcf73",
"moleculeId": "sa_42754e95e07b18f60fc7d513",
"parentId": "6597",
"isLeaf": false,
"molecule": {
"id": "sa_42754e95e07b18f60fc7d513",
"inchikey": "ZYTFBMZBUDCUSP-UHFFFAOYSA-N",
"smiles": "Cc1cc(C#Cc2ccccc2)c(N)c([N+](=O)[O-])c1"
},
"smiles": "Cc1cc(C#Cc2ccccc2)c(N)c([N+](=O)[O-])c1",
"reactionStepId": "sa_94e79f18d3ec97d55ea48993",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120270203A1;0454;1288596\",\"rsmi\":\"I[c:10]1[c:8]([NH2:9])[c:4]([N+:5](=[O:6])[O-:7])[cH:3][c:2]([CH3:1])[cH:19]1.[CH:11]#[C:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1>C1CCOC1.CCN(CC)CC.O.I>[CH3:1][c:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8]([NH2:9])[c:10]([C:11]#[C:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19]1\"},\"mapped_reaction_smiles\":\"I[c:10]1[c:8]([NH2:9])[c:4]([N+:5](=[O:6])[O-:7])[cH:3][c:2]([CH3:1])[cH:19]1.[CH:11]#[C:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1>C1CCOC1.CCN(CC)CC.O.I>[CH3:1][c:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8]([NH2:9])[c:10]([C:11]#[C:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19]1\"}",
"reactionStep": {
"id": "sa_94e79f18d3ec97d55ea48993",
"reactionHash": "e833602562ce861f1d7a63717cd9891bdc718abab54dd9b141dcfe62301087c2"
},
"children": [
{
"id": "6599",
"routeId": "sa_5a75a6a7d83ad9ddbeabcf73",
"moleculeId": "sa_f73c8906f9ed2ecac9db72a7",
"parentId": "6598",
"isLeaf": false,
"molecule": {
"id": "sa_f73c8906f9ed2ecac9db72a7",
"inchikey": "MCALXGRQNXDTPI-UHFFFAOYSA-N",
"smiles": "Cc1cc(I)c(N)c([N+](=O)[O-])c1"
},
"smiles": "Cc1cc(I)c(N)c([N+](=O)[O-])c1",
"reactionStepId": "sa_5cb3e4dae86751d26a644c0e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120270203A1;0452;1288595\",\"rsmi\":\"I[I:5].[CH3:1][c:2]1[cH:3][cH:4][c:6]([NH2:7])[c:8]([N+:9](=[O:10])[O-:11])[cH:12]1>CCO.O=[N+]([O-])O.[Ag+]>[CH3:1][c:2]1[cH:3][c:4]([I:5])[c:6]([NH2:7])[c:8]([N+:9](=[O:10])[O-:11])[cH:12]1\"},\"mapped_reaction_smiles\":\"I[I:5].[CH3:1][c:2]1[cH:3][cH:4][c:6]([NH2:7])[c:8]([N+:9](=[O:10])[O-:11])[cH:12]1>CCO.O=[N+]([O-])O.[Ag+]>[CH3:1][c:2]1[cH:3][c:4]([I:5])[c:6]([NH2:7])[c:8]([N+:9](=[O:10])[O-:11])[cH:12]1\"}",
"reactionStep": {
"id": "sa_5cb3e4dae86751d26a644c0e",
"reactionHash": "aa53efbf5e4cc3eb86a00ebdee5449392651f49f3169a78100c5a3603f391630"
},
"children": [
{
"id": "6600",
"routeId": "sa_5a75a6a7d83ad9ddbeabcf73",
"moleculeId": "sa_99a944c3a0c7010e05f0df8b",
"parentId": "6599",
"isLeaf": true,
"molecule": {
"id": "sa_99a944c3a0c7010e05f0df8b",
"inchikey": "DLURHXYXQYMPLT-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)c([N+](=O)[O-])c1"
},
"smiles": "Cc1ccc(N)c([N+](=O)[O-])c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6601",
"routeId": "sa_5a75a6a7d83ad9ddbeabcf73",
"moleculeId": "sa_bc6c113460696c6012e3bdf5",
"parentId": "6599",
"isLeaf": true,
"molecule": {
"id": "sa_bc6c113460696c6012e3bdf5",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"smiles": "II",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "6602",
"routeId": "sa_5a75a6a7d83ad9ddbeabcf73",
"moleculeId": "sa_28fc2c826d3ad9c0d10fd7b4",
"parentId": "6598",
"isLeaf": true,
"molecule": {
"id": "sa_28fc2c826d3ad9c0d10fd7b4",
"inchikey": "UEXCJVNBTNXOEH-UHFFFAOYSA-N",
"smiles": "C#Cc1ccccc1"
},
"smiles": "C#Cc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}