Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
FC(F)(F)c1ccc(NC[C@@H]2C[C@H]3C[C@H]3CN2)nn1
InChiKey
JNORZTNJEMHVGD-VGMNWLOBSA-N
Route Content Hash
be4dbfbf0b4a90b5a68ef8e439cda733f6905a9d5d7b936ee58ee72fe2e4f64c
Route Signature
0175447037719fda36c964227b66ded8e896a7d093a002bccdd2ecafc288bff0
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0agy02507qddgentsb8d",
"signature": "0175447037719fda36c964227b66ded8e896a7d093a002bccdd2ecafc288bff0",
"contentHash": "be4dbfbf0b4a90b5a68ef8e439cda733f6905a9d5d7b936ee58ee72fe2e4f64c",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0agy024z7qddnnzwpcn8",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03523",
"moleculeId": "xgadyws0z8kvrnjkn8z96o7v",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xgadyws0z8kvrnjkn8z96o7v",
"inchikey": "JNORZTNJEMHVGD-VGMNWLOBSA-N",
"smiles": "FC(F)(F)c1ccc(NC[C@@H]2C[C@H]3C[C@H]3CN2)nn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0agz02517qddepngnfj2",
"routeId": "cmisc0agy02507qddgentsb8d",
"moleculeId": "xgadyws0z8kvrnjkn8z96o7v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100144760A1;0247;893128\",\"rsmi\":\"CC(C)(C)OC(=O)[N:17]1[C@H:11]([CH2:10][NH:9][c:8]2[cH:7][cH:6][c:5]([C:2]([F:1])([F:3])[F:4])[n:19][n:18]2)[CH2:12][C@H:13]2[CH2:14][C@H:15]2[CH2:16]1>ClCCl.O=C(O)C(F)(F)F>[F:1][C:2]([F:3])([F:4])[c:5]1[cH:6][cH:7][c:8]([NH:9][CH2:10][C@@H:11]2[CH2:12][C@H:13]3[CH2:14][C@H:15]3[CH2:16][NH:17]2)[n:18][n:19]1\"}",
"molecule": {
"id": "xgadyws0z8kvrnjkn8z96o7v",
"inchikey": "JNORZTNJEMHVGD-VGMNWLOBSA-N",
"smiles": "FC(F)(F)c1ccc(NC[C@@H]2C[C@H]3C[C@H]3CN2)nn1"
},
"children": [
{
"id": "cmisc0agz02527qdd06e9ta7y",
"routeId": "cmisc0agy02507qddgentsb8d",
"moleculeId": "hqlfnoop2448xp4x7pvei9wd",
"parentId": "cmisc0agz02517qddepngnfj2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100144760A1;0245;893127\",\"rsmi\":\"Cl[c:17]1[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[n:25][n:26]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][C@@H:10]2[CH2:11][C@@H:12]2[CH2:13][C@H:14]1[CH2:15][NH2:16]>CCN(C(C)C)C(C)C.CS(C)=O.O=C(O)O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][C@@H:10]2[CH2:11][C@@H:12]2[CH2:13][C@H:14]1[CH2:15][NH:16][c:17]1[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[n:25][n:26]1\"}",
"molecule": {
"id": "hqlfnoop2448xp4x7pvei9wd",
"inchikey": "IPXPWRRUBBUNOE-WOPDTQHZSA-N",
"smiles": "CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1ccc(C(F)(F)F)nn1"
},
"children": [
{
"id": "cmisc0agz02537qddyjmn6zzq",
"routeId": "cmisc0agy02507qddgentsb8d",
"moleculeId": "hv8x7g35yheojkqoohkynqz2",
"parentId": "cmisc0agz02527qdd06e9ta7y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100144760A1;0243;893126\",\"rsmi\":\"O=C1c2ccccc2C(=O)[N:16]1[CH2:15][C@H:14]1[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][C@@H:10]2[CH2:11][C@@H:12]2[CH2:13]1>CCO.NN>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][C@@H:10]2[CH2:11][C@@H:12]2[CH2:13][C@H:14]1[CH2:15][NH2:16]\"}",
"molecule": {
"id": "hv8x7g35yheojkqoohkynqz2",
"inchikey": "MIEDSTJHFVGCLZ-UTLUCORTSA-N",
"smiles": "CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CN"
},
"children": [
{
"id": "cmisc0agz02557qddmemg6l2u",
"routeId": "cmisc0agy02507qddgentsb8d",
"moleculeId": "gdq0gtjm4xlekt77xpal5xtj",
"parentId": "cmisc0agz02537qddyjmn6zzq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100144760A1;0241;893125\",\"rsmi\":\"O[CH2:15][C@H:14]1[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][C@@H:10]2[CH2:11][C@@H:12]2[CH2:13]1.[NH:16]1[C:17](=[O:18])[c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]2[C:25]1=[O:26]>C1CCOC1.CC(C)OC(=O)/N=N/C(=O)OC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][C@@H:10]2[CH2:11][C@@H:12]2[CH2:13][C@H:14]1[CH2:15][N:16]1[C:17](=[O:18])[c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]2[C:25]1=[O:26]\"}",
"molecule": {
"id": "gdq0gtjm4xlekt77xpal5xtj",
"inchikey": "WBBJOTGHUGFRBC-RDBSUJKOSA-N",
"smiles": "CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CN1C(=O)c2ccccc2C1=O"
},
"children": [
{
"id": "cmisc0agz02567qdd11fm5apq",
"routeId": "cmisc0agy02507qddgentsb8d",
"moleculeId": "ogl3hwh6qv7pusy3s0qluly4",
"parentId": "cmisc0agz02557qddmemg6l2u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100144760A1;0239;893124\",\"rsmi\":\"CC(C)(C)[Si](c1ccccc1)(c1ccccc1)[O:16][CH2:15][C@H:14]1[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][C@@H:10]2[CH2:11][C@@H:12]2[CH2:13]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][C@@H:10]2[CH2:11][C@@H:12]2[CH2:13][C@H:14]1[CH2:15][OH:16]\"}",
"molecule": {
"id": "ogl3hwh6qv7pusy3s0qluly4",
"inchikey": "GPEQLOBKUSHCLO-UTLUCORTSA-N",
"smiles": "CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CO"
},
"children": [
{
"id": "cmisc0ah002587qddobpusqda",
"routeId": "cmisc0agy02507qddgentsb8d",
"moleculeId": "zx24lh7ozhjvvuakgia8cryl",
"parentId": "cmisc0agz02567qdd11fm5apq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zx24lh7ozhjvvuakgia8cryl",
"inchikey": "TYABDXDGGLKAFS-VJBWXMMDSA-N",
"smiles": "CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C"
},
"children": []
}
]
},
{
"id": "cmisc0agz02577qddzb3to82a",
"routeId": "cmisc0agy02507qddgentsb8d",
"moleculeId": "ot0t5qfibenpb11gezh6uma6",
"parentId": "cmisc0agz02557qddmemg6l2u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ot0t5qfibenpb11gezh6uma6",
"inchikey": "XKJCHHZQLQNZHY-UHFFFAOYSA-N",
"smiles": "O=C1N=C(O)c2ccccc21"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0agz02547qddkchv4zkv",
"routeId": "cmisc0agy02507qddgentsb8d",
"moleculeId": "g0kc3dm6a6ft9yc71pncyftu",
"parentId": "cmisc0agz02527qdd06e9ta7y",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "g0kc3dm6a6ft9yc71pncyftu",
"inchikey": "AZNKQIFEMQHORS-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(Cl)nn1"
},
"children": []
}
]
}
]
}
}