Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1cc([N+](=O)[O-])c(=O)n(CC(=O)OC(C)(C)C)c1=O
InChiKey
GBOFWEMCTPLOOI-UHFFFAOYSA-N
Route Signature
df3b0468c35fb486eaa905b283270a7fbce784965c7ebb5fc468a73148adc2a4
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c118f0501171362076dbc6ef",
"signature": "df3b0468c35fb486eaa905b283270a7fbce784965c7ebb5fc468a73148adc2a4",
"contentHash": "a806744ff7e7b8b5a57f780e2e43e803c09e217e1cde4fc77c8e4bdd36299033",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_f01af9d3a637d88538986e4d",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09878",
"moleculeId": "sa_248d7e0fbe421a7818522b92",
"smiles": "Cn1cc([N+](=O)[O-])c(=O)n(CC(=O)OC(C)(C)C)c1=O",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_248d7e0fbe421a7818522b92",
"inchikey": "GBOFWEMCTPLOOI-UHFFFAOYSA-N",
"smiles": "Cn1cc([N+](=O)[O-])c(=O)n(CC(=O)OC(C)(C)C)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "9117",
"routeId": "sa_c118f0501171362076dbc6ef",
"moleculeId": "sa_248d7e0fbe421a7818522b92",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_248d7e0fbe421a7818522b92",
"inchikey": "GBOFWEMCTPLOOI-UHFFFAOYSA-N",
"smiles": "Cn1cc([N+](=O)[O-])c(=O)n(CC(=O)OC(C)(C)C)c1=O"
},
"smiles": "Cn1cc([N+](=O)[O-])c(=O)n(CC(=O)OC(C)(C)C)c1=O",
"reactionStepId": "sa_e318955d937f7924edbb945a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06342504B1;;541917\",\"rsmi\":\"Br[CH2:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18].[CH3:1][n:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8](=[O:9])[nH:10][c:19]1=[O:20]>O>[CH3:1][n:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8](=[O:9])[n:10]([CH2:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[c:19]1=[O:20]\"},\"mapped_reaction_smiles\":\"Br[CH2:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18].[CH3:1][n:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8](=[O:9])[nH:10][c:19]1=[O:20]>O>[CH3:1][n:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8](=[O:9])[n:10]([CH2:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[c:19]1=[O:20]\"}",
"reactionStep": {
"id": "sa_e318955d937f7924edbb945a",
"reactionHash": "c868a2b81c6e9f0f08dea297afdccaf1ada2af025022bebbb9d1ea4c3e2d8042"
},
"children": [
{
"id": "9118",
"routeId": "sa_c118f0501171362076dbc6ef",
"moleculeId": "sa_b050ad2816ce9056bc19cbb6",
"parentId": "9117",
"isLeaf": true,
"molecule": {
"id": "sa_b050ad2816ce9056bc19cbb6",
"inchikey": "BNWCETAHAJSBFG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CBr"
},
"smiles": "CC(C)(C)OC(=O)CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9119",
"routeId": "sa_c118f0501171362076dbc6ef",
"moleculeId": "sa_7168da8be2a4c7cde8153d7d",
"parentId": "9117",
"isLeaf": false,
"molecule": {
"id": "sa_7168da8be2a4c7cde8153d7d",
"inchikey": "JTVBCXIVJCAUBK-UHFFFAOYSA-N",
"smiles": "Cn1cc([N+](=O)[O-])c(O)nc1=O"
},
"smiles": "Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O",
"reactionStepId": "sa_da502470482b8bb18811336a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06342504B1;;541907\",\"rsmi\":\"I[CH3:1].[nH:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8](=[O:9])[nH:10][c:11]1=[O:12]>CN(C)C=O.C[Si](C)(C)O[Si](C)(C)C>[CH3:1][n:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8](=[O:9])[nH:10][c:11]1=[O:12]\"},\"mapped_reaction_smiles\":\"I[CH3:1].[nH:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8](=[O:9])[nH:10][c:11]1=[O:12]>CN(C)C=O.C[Si](C)(C)O[Si](C)(C)C>[CH3:1][n:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8](=[O:9])[nH:10][c:11]1=[O:12]\"}",
"reactionStep": {
"id": "sa_da502470482b8bb18811336a",
"reactionHash": "07a3fcb2edb2b9f2578200f9386e1ab66194484dcf3b0c16c9b1bc3d866786c9"
},
"children": [
{
"id": "9120",
"routeId": "sa_c118f0501171362076dbc6ef",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "9119",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9121",
"routeId": "sa_c118f0501171362076dbc6ef",
"moleculeId": "sa_8562e5f5b6f74de97a459ec0",
"parentId": "9119",
"isLeaf": true,
"molecule": {
"id": "sa_8562e5f5b6f74de97a459ec0",
"inchikey": "TUARVSWVPPVUGS-UHFFFAOYSA-N",
"smiles": "O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1"
},
"smiles": "O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}