Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)N1C(=O)C(=C(O)c2ccc(C(F)(F)F)cc2)c2cc([N+](=O)[O-])ccc21
InChiKey
AYEANKMOBJTXSI-UHFFFAOYSA-N
Route Signature
1a1d2a03690ae406d2e2787415d952c31ed40058940db4d98be74e719fe35c87
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a6e012r7qddhl5ogh7r",
"signature": "1a1d2a03690ae406d2e2787415d952c31ed40058940db4d98be74e719fe35c87",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a6e012q7qddrjal2v5q",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07097",
"moleculeId": "yc0j4l9kro9zmbuyft9nd71t",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "yc0j4l9kro9zmbuyft9nd71t",
"inchikey": "AYEANKMOBJTXSI-UHFFFAOYSA-N",
"smiles": "CC(=O)N1C(=O)C(=C(O)c2ccc(C(F)(F)F)cc2)c2cc([N+](=O)[O-])ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a6e012s7qdd7jil9ic1",
"routeId": "cmisc0a6e012r7qddhl5ogh7r",
"moleculeId": "yc0j4l9kro9zmbuyft9nd71t",
"parentId": null,
"reactionStepId": "tkaiq2c2yzgnpvmr2g09za7r",
"isLeaf": false,
"molecule": {
"id": "yc0j4l9kro9zmbuyft9nd71t",
"inchikey": "AYEANKMOBJTXSI-UHFFFAOYSA-N",
"smiles": "CC(=O)N1C(=O)C(=C(O)c2ccc(C(F)(F)F)cc2)c2cc([N+](=O)[O-])ccc21"
},
"reactionStep": {
"id": "tkaiq2c2yzgnpvmr2g09za7r",
"reactionHash": "1e4e6df7d9e9e1405c690cb00e02b7965d5d7dc5026cb4f8eaa0bfa782b51a11",
"template": null,
"metadata": "{\"ID\":\"US06043254;;468820\",\"rsmi\":\"O=[C:8]([OH:9])[c:10]1[cH:11][cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18][cH:19]1.[CH3:1][C:2](=[O:3])[N:4]1[C:5](=[O:6])[CH2:7][c:20]2[cH:21][c:22]([N+:23](=[O:24])[O-:25])[cH:26][cH:27][c:28]21>CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.Cl.F[B-](F)(F)F.On1nnc2ccccc21>[CH3:1][C:2](=[O:3])[N:4]1[C:5](=[O:6])[C:7](=[C:8]([OH:9])[c:10]2[cH:11][cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18][cH:19]2)[c:20]2[cH:21][c:22]([N+:23](=[O:24])[O-:25])[cH:26][cH:27][c:28]21\"}"
},
"children": [
{
"id": "cmisc0a6e012t7qddaaacziui",
"routeId": "cmisc0a6e012r7qddhl5ogh7r",
"moleculeId": "ihrd0er29v8wm1dyyur3x5yn",
"parentId": "cmisc0a6e012s7qdd7jil9ic1",
"reactionStepId": "xxie4gdxd3clq0ahuf423nlb",
"isLeaf": false,
"molecule": {
"id": "ihrd0er29v8wm1dyyur3x5yn",
"inchikey": "NBFVFIMXPGSTOC-UHFFFAOYSA-N",
"smiles": "CC(=O)N1C(=O)Cc2cc([N+](=O)[O-])ccc21"
},
"reactionStep": {
"id": "xxie4gdxd3clq0ahuf423nlb",
"reactionHash": "7003e137eb5625ae8809be7157a85e5043bdb515609b0b4496612bcd125d2015",
"template": null,
"metadata": "{\"ID\":\"US06043254;;468785\",\"rsmi\":\"[CH3:1][C:2](=[O:3])[N:4]1[C:5](=[O:6])[CH2:7][c:8]2[cH:9][cH:10][cH:14][cH:15][c:16]21.O[N+:11](=[O:12])[O-:13]>O=S(=O)(O)O.N>[CH3:1][C:2](=[O:3])[N:4]1[C:5](=[O:6])[CH2:7][c:8]2[cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15][c:16]21\"}"
},
"children": [
{
"id": "cmisc0a6f012v7qdd80tjvwmd",
"routeId": "cmisc0a6e012r7qddhl5ogh7r",
"moleculeId": "wx6zmodwilosmx9tueavc637",
"parentId": "cmisc0a6e012t7qddaaacziui",
"reactionStepId": "j8nc7ovam0hhgl7yy0k7y6sz",
"isLeaf": false,
"molecule": {
"id": "wx6zmodwilosmx9tueavc637",
"inchikey": "NRWLXCRLJQEJHE-UHFFFAOYSA-N",
"smiles": "CC(=O)N1C(=O)Cc2ccccc21"
},
"reactionStep": {
"id": "j8nc7ovam0hhgl7yy0k7y6sz",
"reactionHash": "93c47e079a1d96d9bbf20e07f5dd1388d02f709156b81f8616f536c5f0cf90d4",
"template": null,
"metadata": "{\"ID\":\"US06043254;;468783\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH:4]1[C:5](=[O:6])[CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]21>>[CH3:1][C:2](=[O:3])[N:4]1[C:5](=[O:6])[CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]21\"}"
},
"children": [
{
"id": "cmisc0a6f012x7qddkjv2j5ya",
"routeId": "cmisc0a6e012r7qddhl5ogh7r",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc0a6f012v7qdd80tjvwmd",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a6f012y7qddtxpp6ppb",
"routeId": "cmisc0a6e012r7qddhl5ogh7r",
"moleculeId": "kauenceudour1nnfhuu5ngur",
"parentId": "cmisc0a6f012v7qdd80tjvwmd",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kauenceudour1nnfhuu5ngur",
"inchikey": "JYGFTBXVXVMTGB-UHFFFAOYSA-N",
"smiles": "OC1=Nc2ccccc2C1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0a6f012w7qdd4w2s5ckr",
"routeId": "cmisc0a6e012r7qddhl5ogh7r",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc0a6e012t7qddaaacziui",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0a6e012u7qddcr3aidr2",
"routeId": "cmisc0a6e012r7qddhl5ogh7r",
"moleculeId": "vhmg0s9srufz2e140wc4tell",
"parentId": "cmisc0a6e012s7qdd7jil9ic1",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "vhmg0s9srufz2e140wc4tell",
"inchikey": "SWKPKONEIZGROQ-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(C(F)(F)F)cc1"
},
"reactionStep": null,
"children": []
}
]
}
}