Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1F
InChiKey
ZVMKULPPCVDTMX-UHFFFAOYSA-N
Route Content Hash
f131a98bfb4eb7c049480f1b23d2f7a5eb97a100080b95dc7c4bfaf33eed8e15
Route Signature
a0a0ca007cdb4ad3ec142a28619ef9499ab956b60c271f0a10b610241fad5142
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": "cmisc000q01cx19ddid62awpd",
"signature": "a0a0ca007cdb4ad3ec142a28619ef9499ab956b60c271f0a10b610241fad5142",
"contentHash": "f131a98bfb4eb7c049480f1b23d2f7a5eb97a100080b95dc7c4bfaf33eed8e15",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc000q01cw19ddgpncnwrb",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-06404",
"moleculeId": "luyzzdn4kkfry7m9lkdst3fp",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "luyzzdn4kkfry7m9lkdst3fp",
"inchikey": "ZVMKULPPCVDTMX-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc000q01cy19ddnb7khip1",
"routeId": "cmisc000q01cx19ddid62awpd",
"moleculeId": "luyzzdn4kkfry7m9lkdst3fp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150011547A1;0214;1636313\",\"rsmi\":\"Br[c:18]1[cH:17][cH:16][c:15]([NH:14][C:12]([NH:11][c:10]2[cH:9][c:7]([F:8])[c:6]([C:4]([N:2]([CH3:1])[CH3:3])=[O:5])[cH:31][cH:30]2)=[O:13])[cH:29][cH:28]1.CC1(C)OB([B:19]2[O:20][C:21]([CH3:22])([CH3:23])[C:24]([CH3:25])([CH3:26])[O:27]2)OC1(C)C>C1COCCO1.CC(=O)O.CO.ClC(Cl)Cl.ClCCl.[K+]>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][c:10]([NH:11][C:12](=[O:13])[NH:14][c:15]2[cH:16][cH:17][c:18]([B:19]3[O:20][C:21]([CH3:22])([CH3:23])[C:24]([CH3:25])([CH3:26])[O:27]3)[cH:28][cH:29]2)[cH:30][cH:31]1\"}",
"molecule": {
"id": "luyzzdn4kkfry7m9lkdst3fp",
"inchikey": "ZVMKULPPCVDTMX-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1F"
},
"children": [
{
"id": "cmisc000r01cz19dda5ds57pc",
"routeId": "cmisc000q01cx19ddid62awpd",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc000q01cy19ddnb7khip1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc000r01d019ddqaymyuzi",
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"moleculeId": "fes2n88ud6cehee02rvxfi8f",
"parentId": "cmisc000q01cy19ddnb7khip1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150011547A1;0212;1636312\",\"rsmi\":\"[C:12](=[O:13])=[N:14][c:15]1[cH:16][cH:17][c:18]([Br:19])[cH:20][cH:21]1.[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][c:10]([NH2:11])[cH:22][cH:23]1>ClCCl>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][c:10]([NH:11][C:12](=[O:13])[NH:14][c:15]2[cH:16][cH:17][c:18]([Br:19])[cH:20][cH:21]2)[cH:22][cH:23]1\"}",
"molecule": {
"id": "fes2n88ud6cehee02rvxfi8f",
"inchikey": "VUXBXZBMNKWRKH-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1F"
},
"children": [
{
"id": "cmisc000r01d119ddj6owjhch",
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"parentId": "cmisc000r01d019ddqaymyuzi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150011547A1;0210;1636311\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[cH:9][c:7]([F:8])[c:6]([C:4]([N:2]([CH3:1])[CH3:3])=[O:5])[cH:13][cH:12]1>CCO.Cl[Sn]Cl.O.O>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][c:10]([NH2:11])[cH:12][cH:13]1\"}",
"molecule": {
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"inchikey": "YGAFUPNFKVHPOM-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)c1ccc(N)cc1F"
},
"children": [
{
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"parentId": "cmisc000r01d119ddj6owjhch",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150011547A1;0208;1636310\",\"rsmi\":\"O[C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1.[CH3:1][NH:2][CH3:3]>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.Cl.On1nnc2ccccc21>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1\"}",
"molecule": {
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"inchikey": "WEVFQXSTVYAREH-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)c1ccc([N+](=O)[O-])cc1F"
},
"children": [
{
"id": "cmisc000r01d419ddjk84s0wr",
"routeId": "cmisc000q01cx19ddid62awpd",
"moleculeId": "ac0rh1ixvg9pvhnkqh15ypzp",
"parentId": "cmisc000r01d319dd1x5fz7fe",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ac0rh1ixvg9pvhnkqh15ypzp",
"inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N",
"smiles": "CNC"
},
"children": []
},
{
"id": "cmisc000r01d519ddg5iuz2zd",
"routeId": "cmisc000q01cx19ddid62awpd",
"moleculeId": "a1rqfwo9g18kbgblhjka4tsw",
"parentId": "cmisc000r01d319dd1x5fz7fe",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "MMWFMFZFCKADEL-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc([N+](=O)[O-])cc1F"
},
"children": []
}
]
}
]
},
{
"id": "cmisc000r01d219dd77qojdl4",
"routeId": "cmisc000q01cx19ddid62awpd",
"moleculeId": "bfgkeelpu7lw083q0cnkhkxg",
"parentId": "cmisc000r01d019ddqaymyuzi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bfgkeelpu7lw083q0cnkhkxg",
"inchikey": "CZQIJQFTRGDODI-UHFFFAOYSA-N",
"smiles": "O=C=Nc1ccc(Br)cc1"
},
"children": []
}
]
}
]
}
}