Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=[N+]([O-])c1cccnc1Nc1cccc(/C=C/c2ccc[n+]([O-])c2)c1
InChiKey
LVBWZPLYHCMMBA-CMDGGOBGSA-N
Route Content Hash
15e268087bafd53a48f23134ade64d737826e4991661b8af0f9cddb56e176dc0
Route Signature
1ffa21d1ddbbb5aecfa7b6fed8f236d617e2bfef15d1cdbf92b4d75d2cb57f05
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzv700sc19ddqoukkasj",
"signature": "1ffa21d1ddbbb5aecfa7b6fed8f236d617e2bfef15d1cdbf92b4d75d2cb57f05",
"contentHash": "15e268087bafd53a48f23134ade64d737826e4991661b8af0f9cddb56e176dc0",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0ctu00iea8dd34aprk40",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07085",
"moleculeId": "n3bsqtxq3r7z9im8e3gm8zpw",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "n3bsqtxq3r7z9im8e3gm8zpw",
"inchikey": "LVBWZPLYHCMMBA-CMDGGOBGSA-N",
"smiles": "O=[N+]([O-])c1cccnc1Nc1cccc(/C=C/c2ccc[n+]([O-])c2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzv800sd19ddvboldwry",
"routeId": "cmisbzzv700sc19ddqoukkasj",
"moleculeId": "n3bsqtxq3r7z9im8e3gm8zpw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06117875;;483225\",\"rsmi\":\"O=C(O[OH:21])c1cccc(Cl)c1.[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][cH:7][n:8][c:9]1[NH:10][c:11]1[cH:12][c:13](/[CH:14]=[CH:15]/[c:16]2[cH:17][cH:18][cH:19][n:20][cH:22]2)[cH:23][cH:24][cH:25]1>ClCCl.O=C(O)O.[Na+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][cH:7][n:8][c:9]1[NH:10][c:11]1[cH:12][c:13](/[CH:14]=[CH:15]/[c:16]2[cH:17][cH:18][cH:19][n+:20]([O-:21])[cH:22]2)[cH:23][cH:24][cH:25]1\"}",
"molecule": {
"id": "n3bsqtxq3r7z9im8e3gm8zpw",
"inchikey": "LVBWZPLYHCMMBA-CMDGGOBGSA-N",
"smiles": "O=[N+]([O-])c1cccnc1Nc1cccc(/C=C/c2ccc[n+]([O-])c2)c1"
},
"children": [
{
"id": "cmisbzzv800se19ddg9mppjzj",
"routeId": "cmisbzzv700sc19ddqoukkasj",
"moleculeId": "zjl0gr3hld2oe06tv2vsuso6",
"parentId": "cmisbzzv800sd19ddvboldwry",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjl0gr3hld2oe06tv2vsuso6",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"children": []
},
{
"id": "cmisbzzv800sf19ddi55w3srz",
"routeId": "cmisbzzv700sc19ddqoukkasj",
"moleculeId": "ljr70v46dckkmw5ukmenxlgw",
"parentId": "cmisbzzv800sd19ddvboldwry",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06117875;;483220\",\"rsmi\":\"Br[c:16]1[cH:17][cH:18][cH:19][n:20][cH:21]1.[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][cH:7][n:8][c:9]1[NH:10][c:11]1[cH:12][c:13]([CH:14]=[CH2:15])[cH:22][cH:23][cH:24]1>CC#N.CC(=O)O.CC(=O)O.CCN(CC)CC.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.[Cu]I.[Pd+2]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][cH:7][n:8][c:9]1[NH:10][c:11]1[cH:12][c:13](/[CH:14]=[CH:15]/[c:16]2[cH:17][cH:18][cH:19][n:20][cH:21]2)[cH:22][cH:23][cH:24]1\"}",
"molecule": {
"id": "ljr70v46dckkmw5ukmenxlgw",
"inchikey": "OSWLHTATJKWSOX-CMDGGOBGSA-N",
"smiles": "O=[N+]([O-])c1cccnc1Nc1cccc(/C=C/c2cccnc2)c1"
},
"children": [
{
"id": "cmisbzzv800sg19dd7ecqej2f",
"routeId": "cmisbzzv700sc19ddqoukkasj",
"moleculeId": "ag73wrktlvc30msh0dcrunyq",
"parentId": "cmisbzzv800sf19ddi55w3srz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ag73wrktlvc30msh0dcrunyq",
"inchikey": "NYPYPOZNGOXYSU-UHFFFAOYSA-N",
"smiles": "Brc1cccnc1"
},
"children": []
},
{
"id": "cmisbzzv800sh19ddnz28o16w",
"routeId": "cmisbzzv700sc19ddqoukkasj",
"moleculeId": "d2iylehqlpk94vl4pu6o1fjs",
"parentId": "cmisbzzv800sf19ddi55w3srz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06117875;;483218\",\"rsmi\":\"Cl[c:9]1[n:10][cH:11][cH:12][cH:13][c:14]1[N+:15](=[O:16])[O-:17].[CH2:1]=[CH:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH2:8])[cH:18]1>C1COCCO1.O=C(O)O.[K+].[K+]>[CH2:1]=[CH:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:8][c:9]2[n:10][cH:11][cH:12][cH:13][c:14]2[N+:15](=[O:16])[O-:17])[cH:18]1\"}",
"molecule": {
"id": "d2iylehqlpk94vl4pu6o1fjs",
"inchikey": "WFHVZTAYCUUDDN-UHFFFAOYSA-N",
"smiles": "C=Cc1cccc(Nc2ncccc2[N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisbzzv800si19ddhppiegca",
"routeId": "cmisbzzv700sc19ddqoukkasj",
"moleculeId": "x5xxbueeddwix26vepy0o82u",
"parentId": "cmisbzzv800sh19ddnz28o16w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x5xxbueeddwix26vepy0o82u",
"inchikey": "IFSSSYDVRQSDSG-UHFFFAOYSA-N",
"smiles": "C=Cc1cccc(N)c1"
},
"children": []
},
{
"id": "cmisbzzv800sj19ddcip49my2",
"routeId": "cmisbzzv700sc19ddqoukkasj",
"moleculeId": "gy9uwvpwv59i8azyj3los40b",
"parentId": "cmisbzzv800sh19ddnz28o16w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gy9uwvpwv59i8azyj3los40b",
"inchikey": "UUOLETYDNTVQDY-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cccnc1Cl"
},
"children": []
}
]
}
]
}
]
}
}