Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
[N-]=[N+]=NCCCCCCCCCCCCOc1ccc2[nH]cnc2c1
InChiKey
QWYKHCDXTZAEAZ-UHFFFAOYSA-N
Route Content Hash
b05f34c215f5bbfadb3fbe704c5c8102e7568cc412e4b17c38effc9147e955e4
Route Signature
adcfd921c557c36827f89f1226bfbd12c9bf85cd187bb2dbf8dd98c8f9168204
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": "cmisc0a7201527qddgkctpegx",
"signature": "adcfd921c557c36827f89f1226bfbd12c9bf85cd187bb2dbf8dd98c8f9168204",
"contentHash": "b05f34c215f5bbfadb3fbe704c5c8102e7568cc412e4b17c38effc9147e955e4",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a7201517qddfhtzuil9",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05223",
"moleculeId": "i05cfyw6bpdq7pp6gbdrsqdt",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "i05cfyw6bpdq7pp6gbdrsqdt",
"inchikey": "QWYKHCDXTZAEAZ-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NCCCCCCCCCCCCOc1ccc2[nH]cnc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a7201537qdd6cig4435",
"routeId": "cmisc0a7201527qddgkctpegx",
"moleculeId": "i05cfyw6bpdq7pp6gbdrsqdt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160199875A1;0329;1904457\",\"rsmi\":\"Br[CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][O:16][c:17]1[cH:18][c:19]2[c:20]([cH:21][cH:22]1)[nH:23][cH:24][n:25]2.[N-:1]=[N+:2]=[N-:3]>CS(C)=O.O.O=C(O)O.[Na+].[Na+]>[N-:1]=[N+:2]=[N:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][O:16][c:17]1[cH:18][c:19]2[c:20]([cH:21][cH:22]1)[nH:23][cH:24][n:25]2\"}",
"molecule": {
"id": "i05cfyw6bpdq7pp6gbdrsqdt",
"inchikey": "QWYKHCDXTZAEAZ-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NCCCCCCCCCCCCOc1ccc2[nH]cnc2c1"
},
"children": [
{
"id": "cmisc0a7201547qdd2r8pxtag",
"routeId": "cmisc0a7201527qddgkctpegx",
"moleculeId": "jbvcrttz642tah1x45cc8emf",
"parentId": "cmisc0a7201537qdd6cig4435",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160199875A1;0328;1904456\",\"rsmi\":\"O=[CH:22]O.O=[N+:23]([O-])[c:17]1[cH:16][c:15]([O:14][CH2:13][CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][Br:1])[cH:20][cH:19][c:18]1[NH2:21]>CC(C)O.Cl.[Fe].N>[Br:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][O:14][c:15]1[cH:16][c:17]2[c:18]([cH:19][cH:20]1)[nH:21][cH:22][n:23]2\"}",
"molecule": {
"id": "jbvcrttz642tah1x45cc8emf",
"inchikey": "SPWVOFHXTDGMTK-UHFFFAOYSA-N",
"smiles": "BrCCCCCCCCCCCCOc1ccc2[nH]cnc2c1"
},
"children": [
{
"id": "cmisc0a7301567qdd7ci195r6",
"routeId": "cmisc0a7201527qddgkctpegx",
"moleculeId": "ngrut2ik52lxnz8sdrrrryu0",
"parentId": "cmisc0a7201547qdd2r8pxtag",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160199875A1;0327;1904455\",\"rsmi\":\"Br[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][Br:22].[NH2:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[cH:7][c:8]([OH:9])[cH:23][cH:24]1>CC#N.O=C(O)O.[K+].[K+]>[NH2:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][Br:22])[cH:23][cH:24]1\"}",
"molecule": {
"id": "ngrut2ik52lxnz8sdrrrryu0",
"inchikey": "IWWZWVNQGBBBHT-UHFFFAOYSA-N",
"smiles": "Nc1ccc(OCCCCCCCCCCCCBr)cc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0a7301587qddfdowxk8k",
"routeId": "cmisc0a7201527qddgkctpegx",
"moleculeId": "mm54gpgzie91cyf87u7hcstk",
"parentId": "cmisc0a7301567qdd7ci195r6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mm54gpgzie91cyf87u7hcstk",
"inchikey": "ZJJATABWMGVVRZ-UHFFFAOYSA-N",
"smiles": "BrCCCCCCCCCCCCBr"
},
"children": []
},
{
"id": "cmisc0a7301597qddzy7bb75g",
"routeId": "cmisc0a7201527qddgkctpegx",
"moleculeId": "gg419n3kltx8or164bn2ystt",
"parentId": "cmisc0a7301567qdd7ci195r6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gg419n3kltx8or164bn2ystt",
"inchikey": "IQXUIDYRTHQTET-UHFFFAOYSA-N",
"smiles": "Nc1ccc(O)cc1[N+](=O)[O-]"
},
"children": []
}
]
},
{
"id": "cmisc0a7301577qddp52xe3lg",
"routeId": "cmisc0a7201527qddgkctpegx",
"moleculeId": "dyeojncnbz3zhmr7p10rfdd4",
"parentId": "cmisc0a7201547qdd2r8pxtag",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dyeojncnbz3zhmr7p10rfdd4",
"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"children": []
}
]
},
{
"id": "cmisc0a7301557qdd2jbozu50",
"routeId": "cmisc0a7201527qddgkctpegx",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisc0a7201537qdd6cig4435",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"children": []
}
]
}
}