Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nn1c(=O)c(=O)[nH]c2c([N+](=O)[O-])c(Br)c(Br)cc21
InChiKey
RYVFAJZFAVVYNV-UHFFFAOYSA-N
Route Content Hash
eb108bdbf8bd9a287ddc0ace9b69b6c3d8736fbce15e7970c1703dc852a1d9be
Route Signature
9e172d0d95847bbe18d8772d909fdba87099af691febee9a81c3c4053f8ea241
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a9701cb7qddwskydnts",
"signature": "9e172d0d95847bbe18d8772d909fdba87099af691febee9a81c3c4053f8ea241",
"contentHash": "eb108bdbf8bd9a287ddc0ace9b69b6c3d8736fbce15e7970c1703dc852a1d9be",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0a9601ca7qddfhp0wz05",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05422",
"moleculeId": "a1dn07k9hucyj06rd86hmmt6",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "a1dn07k9hucyj06rd86hmmt6",
"inchikey": "RYVFAJZFAVVYNV-UHFFFAOYSA-N",
"smiles": "Nn1c(=O)c(=O)[nH]c2c([N+](=O)[O-])c(Br)c(Br)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a9701cc7qddz5wn5pbi",
"routeId": "cmisc0a9701cb7qddwskydnts",
"moleculeId": "a1dn07k9hucyj06rd86hmmt6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05622952;;368057\",\"rsmi\":\"O=S(=O)(O)O[NH2:1].[nH:2]1[c:3](=[O:4])[c:5](=[O:6])[nH:7][c:8]2[c:9]([N+:10](=[O:11])[O-:12])[c:13]([Br:14])[c:15]([Br:16])[cH:17][c:18]12>O.[K+].O>[NH2:1][n:2]1[c:3](=[O:4])[c:5](=[O:6])[nH:7][c:8]2[c:9]([N+:10](=[O:11])[O-:12])[c:13]([Br:14])[c:15]([Br:16])[cH:17][c:18]12\"}",
"molecule": {
"id": "a1dn07k9hucyj06rd86hmmt6",
"inchikey": "RYVFAJZFAVVYNV-UHFFFAOYSA-N",
"smiles": "Nn1c(=O)c(=O)[nH]c2c([N+](=O)[O-])c(Br)c(Br)cc21"
},
"children": [
{
"id": "cmisc0a9701cd7qdd9k29o9no",
"routeId": "cmisc0a9701cb7qddwskydnts",
"moleculeId": "ydan2zvzyjdxzr0gu8q9ijxg",
"parentId": "cmisc0a9701cc7qddz5wn5pbi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ydan2zvzyjdxzr0gu8q9ijxg",
"inchikey": "DQPBABKTKYNPMH-UHFFFAOYSA-N",
"smiles": "NOS(=O)(=O)O"
},
"children": []
},
{
"id": "cmisc0a9701ce7qddnl6vp9xv",
"routeId": "cmisc0a9701cb7qddwskydnts",
"moleculeId": "fb9ppegu4fbrdhr8lmurti8r",
"parentId": "cmisc0a9701cc7qddz5wn5pbi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05622952;;368055\",\"rsmi\":\"O[N+:11](=[O:12])[O-:13].[O:1]=[c:2]1[nH:3][c:4]2[cH:5][c:6]([Br:7])[c:8]([Br:9])[cH:10][c:14]2[nH:15][c:16]1=[O:17]>O=S(=O)(O)O.[K+]>[O:1]=[c:2]1[nH:3][c:4]2[cH:5][c:6]([Br:7])[c:8]([Br:9])[c:10]([N+:11](=[O:12])[O-:13])[c:14]2[nH:15][c:16]1=[O:17]\"}",
"molecule": {
"id": "fb9ppegu4fbrdhr8lmurti8r",
"inchikey": "HPDZNXVZXICVSF-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c2cc(Br)c(Br)c([N+](=O)[O-])c2[nH]c1=O"
},
"children": [
{
"id": "cmisc0a9701cf7qddxu4mn8bv",
"routeId": "cmisc0a9701cb7qddwskydnts",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc0a9701ce7qddnl6vp9xv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
},
{
"id": "cmisc0a9701cg7qdds0hlmtc5",
"routeId": "cmisc0a9701cb7qddwskydnts",
"moleculeId": "seei30s44taxp8khw9i4v2xu",
"parentId": "cmisc0a9701ce7qddnl6vp9xv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05622952;;368054\",\"rsmi\":\"O[C:2](=[O:1])[C:13](O)=[O:14].[NH2:3][c:4]1[cH:5][c:6]([Br:7])[c:8]([Br:9])[cH:10][c:11]1[NH2:12]>Cl.O.O>[O:1]=[c:2]1[nH:3][c:4]2[cH:5][c:6]([Br:7])[c:8]([Br:9])[cH:10][c:11]2[nH:12][c:13]1=[O:14]\"}",
"molecule": {
"id": "seei30s44taxp8khw9i4v2xu",
"inchikey": "FVXPGHAWNRHHJD-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c2cc(Br)c(Br)cc2[nH]c1=O"
},
"children": [
{
"id": "cmisc0a9801ch7qddem16an8r",
"routeId": "cmisc0a9701cb7qddwskydnts",
"moleculeId": "c2zre6py7i6fd9dvasbb5c2d",
"parentId": "cmisc0a9701cg7qdds0hlmtc5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05622952;;368053\",\"rsmi\":\"O=[N+:4]([O-])[c:3]1[c:2]([NH2:1])[cH:10][c:8]([Br:9])[c:6]([Br:7])[cH:5]1>CCOC(C)=O.[Na+].O>[NH2:1][c:2]1[c:3]([NH2:4])[cH:5][c:6]([Br:7])[c:8]([Br:9])[cH:10]1\"}",
"molecule": {
"id": "c2zre6py7i6fd9dvasbb5c2d",
"inchikey": "TTXGKCVKGXHPRI-UHFFFAOYSA-N",
"smiles": "Nc1cc(Br)c(Br)cc1N"
},
"children": [
{
"id": "cmisc0a9801cj7qddo0tn9xzk",
"routeId": "cmisc0a9701cb7qddwskydnts",
"moleculeId": "dyfqg6b9kc4pazxqspf6vulp",
"parentId": "cmisc0a9801ch7qddem16an8r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dyfqg6b9kc4pazxqspf6vulp",
"inchikey": "QIDSVLUIWDDFKL-UHFFFAOYSA-N",
"smiles": "Nc1cc(Br)c(Br)cc1[N+](=O)[O-]"
},
"children": []
}
]
},
{
"id": "cmisc0a9801ci7qdd3ez116rh",
"routeId": "cmisc0a9701cb7qddwskydnts",
"moleculeId": "wfn0glk4bwksazzzk96udwh7",
"parentId": "cmisc0a9701cg7qdds0hlmtc5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wfn0glk4bwksazzzk96udwh7",
"inchikey": "MUBZPKHOEPUJKR-UHFFFAOYSA-N",
"smiles": "O=C(O)C(=O)O"
},
"children": []
}
]
}
]
}
]
}
}