Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCC(N(C)c2nc3nc(-c4ccc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChiKey
AUQJUYJSLJLZJN-UHFFFAOYSA-N
Route Content Hash
9d8cb7306ce5de08177271f7fbe573be790776460d8f8dcacbb8a4e02a6a77c9
Route Signature
b32a09ddfe32ba4232e8790e7a74ce13c35d584900c5dd47a60ff4506dcaa17e
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": "cmisc0a3l00s77qdd4p0eeaiv",
"signature": "b32a09ddfe32ba4232e8790e7a74ce13c35d584900c5dd47a60ff4506dcaa17e",
"contentHash": "9d8cb7306ce5de08177271f7fbe573be790776460d8f8dcacbb8a4e02a6a77c9",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a3k00s67qddkuuztteg",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08412",
"moleculeId": "qvpscnej7sd5tqlozn8xooaw",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qvpscnej7sd5tqlozn8xooaw",
"inchikey": "AUQJUYJSLJLZJN-UHFFFAOYSA-N",
"smiles": "CN1CCC(N(C)c2nc3nc(-c4ccc(N)nc4)nc(N4CCOCC4)c3s2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a3l00s87qddd945isk0",
"routeId": "cmisc0a3l00s77qdd4p0eeaiv",
"moleculeId": "qvpscnej7sd5tqlozn8xooaw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110112085A1;0346;1051521\",\"rsmi\":\"CC1(C)OB([c:22]2[cH:23][cH:24][c:25]([NH2:26])[n:27][cH:28]2)OC1(C)C.Cl[c:21]1[n:20][c:13]([N:14]2[CH2:15][CH2:16][O:17][CH2:18][CH2:19]2)[c:11]2[c:10]([n:9][c:8]([N:6]([CH:5]3[CH2:4][CH2:3][N:2]([CH3:1])[CH2:31][CH2:30]3)[CH3:7])[s:12]2)[n:29]1>CC#N.CC(=O)O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[K+]>[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([N:6]([CH3:7])[c:8]2[n:9][c:10]3[c:11]([s:12]2)[c:13]([N:14]2[CH2:15][CH2:16][O:17][CH2:18][CH2:19]2)[n:20][c:21](-[c:22]2[cH:23][cH:24][c:25]([NH2:26])[n:27][cH:28]2)[n:29]3)[CH2:30][CH2:31]1\"}",
"molecule": {
"id": "qvpscnej7sd5tqlozn8xooaw",
"inchikey": "AUQJUYJSLJLZJN-UHFFFAOYSA-N",
"smiles": "CN1CCC(N(C)c2nc3nc(-c4ccc(N)nc4)nc(N4CCOCC4)c3s2)CC1"
},
"children": [
{
"id": "cmisc0a3l00s97qdd6q1zkax7",
"routeId": "cmisc0a3l00s77qdd4p0eeaiv",
"moleculeId": "u65i3ttm4ngkavwoo7g3n7ts",
"parentId": "cmisc0a3l00s87qddd945isk0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u65i3ttm4ngkavwoo7g3n7ts",
"inchikey": "YFTAUNOLAHRUIE-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(=N)[nH]c2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc0a3l00sa7qdde2ow74o2",
"routeId": "cmisc0a3l00s77qdd4p0eeaiv",
"moleculeId": "m6pvgf2mxff6l78r8r9sojws",
"parentId": "cmisc0a3l00s87qddd945isk0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110112085A1;0347;1051522\",\"rsmi\":\"CS(=O)(=O)[c:8]1[n:9][c:10]2[c:11]([s:12]1)[c:13]([N:14]1[CH2:15][CH2:16][O:17][CH2:18][CH2:19]1)[n:20][c:21]([Cl:22])[n:23]2.[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([NH:6][CH3:7])[CH2:24][CH2:25]1>CCN(CC)CC>[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([N:6]([CH3:7])[c:8]2[n:9][c:10]3[c:11]([s:12]2)[c:13]([N:14]2[CH2:15][CH2:16][O:17][CH2:18][CH2:19]2)[n:20][c:21]([Cl:22])[n:23]3)[CH2:24][CH2:25]1\"}",
"molecule": {
"id": "m6pvgf2mxff6l78r8r9sojws",
"inchikey": "DWJCCWSDPUICPO-UHFFFAOYSA-N",
"smiles": "CN1CCC(N(C)c2nc3nc(Cl)nc(N4CCOCC4)c3s2)CC1"
},
"children": [
{
"id": "cmisc0a3m00sb7qddlhkdmec2",
"routeId": "cmisc0a3l00s77qdd4p0eeaiv",
"moleculeId": "kct8hq7rb82f8wbccof6cbjc",
"parentId": "cmisc0a3l00sa7qdde2ow74o2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kct8hq7rb82f8wbccof6cbjc",
"inchikey": "XRYGCVVVDCEPRL-UHFFFAOYSA-N",
"smiles": "CNC1CCN(C)CC1"
},
"children": []
},
{
"id": "cmisc0a3m00sc7qddh8hnfuqy",
"routeId": "cmisc0a3l00s77qdd4p0eeaiv",
"moleculeId": "odwgespy8yw3i6201pu61rc8",
"parentId": "cmisc0a3l00sa7qdde2ow74o2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110112085A1;0344;1051520\",\"rsmi\":\"[CH3:1][S:2][c:5]1[n:6][c:7]2[c:8]([s:9]1)[c:10]([N:11]1[CH2:12][CH2:13][O:14][CH2:15][CH2:16]1)[n:17][c:18]([Cl:19])[n:20]2.OS(O[OH:4])=[O:3]>CO.ClCCl.O.[K+]>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[n:6][c:7]2[c:8]([s:9]1)[c:10]([N:11]1[CH2:12][CH2:13][O:14][CH2:15][CH2:16]1)[n:17][c:18]([Cl:19])[n:20]2\"}",
"molecule": {
"id": "odwgespy8yw3i6201pu61rc8",
"inchikey": "YIYFSMSFZNYLFC-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1nc2nc(Cl)nc(N3CCOCC3)c2s1"
},
"children": [
{
"id": "cmisc0a3m00sd7qddbuq6l3k0",
"routeId": "cmisc0a3l00s77qdd4p0eeaiv",
"moleculeId": "mtjm5dtg6husts6razc5waks",
"parentId": "cmisc0a3m00sc7qddh8hnfuqy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mtjm5dtg6husts6razc5waks",
"inchikey": "QGPQRCRYLBUXJI-UHFFFAOYSA-N",
"smiles": "CSc1nc2nc(Cl)nc(N3CCOCC3)c2s1"
},
"children": []
},
{
"id": "cmisc0a3m00se7qdde8hx5zx6",
"routeId": "cmisc0a3l00s77qdd4p0eeaiv",
"moleculeId": "s68nx23093ildj33cxme8xnl",
"parentId": "cmisc0a3m00sc7qddh8hnfuqy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s68nx23093ildj33cxme8xnl",
"inchikey": "AYSIGUCDFZQVQT-UHFFFAOYSA-N",
"smiles": "O=S(O)OO"
},
"children": []
}
]
}
]
}
]
}
}