Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1ccc(F)c(OC2=CC(=O)N([C@@H](CC(C)C)C(=O)Nc3ccn(C[C@@H](O)CO)n3)C2)c1F
InChiKey
ZUWYQPDEMNKLNN-QAPCUYQASA-N
Route Content Hash
7bb26fd4315eca4ba85ba42b6ac8d9a5abc96bb8271d64b319684d6814598446
Route Signature
5f1bca602aabdce348c5463881dfba2ccc71081f974a575459fc0446fd70bff6
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc082z021b5iddp9b6svn3",
"signature": "5f1bca602aabdce348c5463881dfba2ccc71081f974a575459fc0446fd70bff6",
"contentHash": "7bb26fd4315eca4ba85ba42b6ac8d9a5abc96bb8271d64b319684d6814598446",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc082z021a5iddd6scdyce",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05687",
"moleculeId": "zyr3q9mbclam94wdognvtjbw",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "zyr3q9mbclam94wdognvtjbw",
"inchikey": "ZUWYQPDEMNKLNN-QAPCUYQASA-N",
"smiles": "CCOc1ccc(F)c(OC2=CC(=O)N([C@@H](CC(C)C)C(=O)Nc3ccn(C[C@@H](O)CO)n3)C2)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0830021c5idd5jsq45k0",
"routeId": "cmisc082z021b5iddp9b6svn3",
"moleculeId": "zyr3q9mbclam94wdognvtjbw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07741327B2;0648;991026\",\"rsmi\":\"CC1(C)[O:29][C@H:28]([CH2:27][n:26]2[n:25][c:24]([NH:23][C:21]([C@@H:16]([N:15]3[C:13](=[O:14])[CH:12]=[C:11]([O:10][c:9]4[c:7]([F:8])[cH:6][cH:5][c:4]([O:3][CH2:2][CH3:1])[c:35]4[F:36])[CH2:34]3)[CH2:17][CH:18]([CH3:19])[CH3:20])=[O:22])[cH:33][cH:32]2)[CH2:30][O:31]1>C1CCOC1.CCOC(C)=O.Cl>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][c:7]([F:8])[c:9]([O:10][C:11]2=[CH:12][C:13](=[O:14])[N:15]([C@@H:16]([CH2:17][CH:18]([CH3:19])[CH3:20])[C:21](=[O:22])[NH:23][c:24]3[n:25][n:26]([CH2:27][C@@H:28]([OH:29])[CH2:30][OH:31])[cH:32][cH:33]3)[CH2:34]2)[c:35]1[F:36]\"}",
"molecule": {
"id": "zyr3q9mbclam94wdognvtjbw",
"inchikey": "ZUWYQPDEMNKLNN-QAPCUYQASA-N",
"smiles": "CCOc1ccc(F)c(OC2=CC(=O)N([C@@H](CC(C)C)C(=O)Nc3ccn(C[C@@H](O)CO)n3)C2)c1F"
},
"children": [
{
"id": "cmisc0830021d5iddtkomym9c",
"routeId": "cmisc082z021b5iddp9b6svn3",
"moleculeId": "en2xbii1d7ewtf5f2ntyr9zp",
"parentId": "cmisc0830021c5idd5jsq45k0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07741327B2;0646;991025\",\"rsmi\":\"O[C:21]([C@@H:16]([N:15]1[C:13](=[O:14])[CH:12]=[C:11]([O:10][c:9]2[c:7]([F:8])[cH:6][cH:5][c:4]([O:3][CH2:2][CH3:1])[c:38]2[F:39])[CH2:37]1)[CH2:17][CH:18]([CH3:19])[CH3:20])=[O:22].[NH2:23][c:24]1[n:25][n:26]([CH2:27][C@@H:28]2[CH2:29][O:30][C:31]([CH3:32])([CH3:33])[O:34]2)[cH:35][cH:36]1>CCN(C(C)C)C(C)C.CN(C)C=O.CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C.F[PH](F)(F)(F)(F)F>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][c:7]([F:8])[c:9]([O:10][C:11]2=[CH:12][C:13](=[O:14])[N:15]([C@@H:16]([CH2:17][CH:18]([CH3:19])[CH3:20])[C:21](=[O:22])[NH:23][c:24]3[n:25][n:26]([CH2:27][C@@H:28]4[CH2:29][O:30][C:31]([CH3:32])([CH3:33])[O:34]4)[cH:35][cH:36]3)[CH2:37]2)[c:38]1[F:39]\"}",
"molecule": {
"id": "en2xbii1d7ewtf5f2ntyr9zp",
"inchikey": "GPORSUAAUFMGGY-QUCCMNQESA-N",
"smiles": "CCOc1ccc(F)c(OC2=CC(=O)N([C@@H](CC(C)C)C(=O)Nc3ccn(C[C@@H]4COC(C)(C)O4)n3)C2)c1F"
},
"children": [
{
"id": "cmisc0830021e5idd75sl088x",
"routeId": "cmisc082z021b5iddp9b6svn3",
"moleculeId": "kkleokgi21m4ipdiiu7i06en",
"parentId": "cmisc0830021d5iddtkomym9c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07741327B2;0375;990888\",\"rsmi\":\"O=[N+:12]([O-])[c:11]1[cH:10][cH:9][n:8]([CH2:7][C@@H:6]2[CH2:5][O:4][C:2]([CH3:1])([CH3:3])[O:14]2)[n:13]1>CCO.[Pd]>[CH3:1][C:2]1([CH3:3])[O:4][CH2:5][C@@H:6]([CH2:7][n:8]2[cH:9][cH:10][c:11]([NH2:12])[n:13]2)[O:14]1\"}",
"molecule": {
"id": "kkleokgi21m4ipdiiu7i06en",
"inchikey": "UJOGKOIBEFPJCN-SSDOTTSWSA-N",
"smiles": "CC1(C)OC[C@@H](Cn2ccc(N)n2)O1"
},
"children": [
{
"id": "cmisc0831021g5iddir8f7teq",
"routeId": "cmisc082z021b5iddp9b6svn3",
"moleculeId": "vifi6uhtnzfmot7al1owarfc",
"parentId": "cmisc0830021e5idd75sl088x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vifi6uhtnzfmot7al1owarfc",
"inchikey": "XBIFHLYVRAWDAA-SSDOTTSWSA-N",
"smiles": "CC1(C)OC[C@@H](Cn2ccc([N+](=O)[O-])n2)O1"
},
"children": []
}
]
},
{
"id": "cmisc0831021f5iddkh793key",
"routeId": "cmisc082z021b5iddp9b6svn3",
"moleculeId": "d8idom31wrxf12p4zyxpidk3",
"parentId": "cmisc0830021d5iddtkomym9c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07741327B2;0645;991024\",\"rsmi\":\"C[O:23][C:21]([C@@H:16]([N:15]1[C:13](=[O:14])[CH:12]=[C:11]([O:10][c:9]2[c:7]([F:8])[cH:6][cH:5][c:4]([O:3][CH2:2][CH3:1])[c:25]2[F:26])[CH2:24]1)[CH2:17][CH:18]([CH3:19])[CH3:20])=[O:22]>C1CCOC1.O.[Li+].O>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][c:7]([F:8])[c:9]([O:10][C:11]2=[CH:12][C:13](=[O:14])[N:15]([C@@H:16]([CH2:17][CH:18]([CH3:19])[CH3:20])[C:21](=[O:22])[OH:23])[CH2:24]2)[c:25]1[F:26]\"}",
"molecule": {
"id": "d8idom31wrxf12p4zyxpidk3",
"inchikey": "YEOMLZWUOAUYGM-ZDUSSCGKSA-N",
"smiles": "CCOc1ccc(F)c(OC2=CC(=O)N([C@@H](CC(C)C)C(=O)O)C2)c1F"
},
"children": [
{
"id": "cmisc0831021h5iddksn15ziu",
"routeId": "cmisc082z021b5iddp9b6svn3",
"moleculeId": "zk88spyw2tbeg777ah92fhfi",
"parentId": "cmisc0831021f5iddkh793key",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07741327B2;0644;991023\",\"rsmi\":\"CCO[C:13](/[CH:12]=[C:11](/[O:10][c:9]1[c:7]([F:8])[cH:6][cH:5][c:4]([O:3][CH2:2][CH3:1])[c:26]1[F:27])[CH2:25]Br)=[O:14].[NH2:15][C@@H:16]([CH2:17][CH:18]([CH3:19])[CH3:20])[C:21](=[O:22])[O:23][CH3:24]>CC#N.CCN(C(C)C)C(C)C.CCOC(C)=O.Cl>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][c:7]([F:8])[c:9]([O:10][C:11]2=[CH:12][C:13](=[O:14])[N:15]([C@@H:16]([CH2:17][CH:18]([CH3:19])[CH3:20])[C:21](=[O:22])[O:23][CH3:24])[CH2:25]2)[c:26]1[F:27]\"}",
"molecule": {
"id": "zk88spyw2tbeg777ah92fhfi",
"inchikey": "IJZCWTKLJKVKOT-AWEZNQCLSA-N",
"smiles": "CCOc1ccc(F)c(OC2=CC(=O)N([C@@H](CC(C)C)C(=O)OC)C2)c1F"
},
"children": [
{
"id": "cmisc0831021i5iddvhw71nzo",
"routeId": "cmisc082z021b5iddp9b6svn3",
"moleculeId": "anr0obphmgmezqokszgyri31",
"parentId": "cmisc0831021h5iddksn15ziu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "anr0obphmgmezqokszgyri31",
"inchikey": "BANYDHLJYSYTII-VQHVLOKHSA-N",
"smiles": "CCOC(=O)/C=C(\\CBr)Oc1c(F)ccc(OCC)c1F"
},
"children": []
},
{
"id": "cmisc0831021j5idduugnm4lr",
"routeId": "cmisc082z021b5iddp9b6svn3",
"moleculeId": "u23gg3utbjs14jloskh24rxk",
"parentId": "cmisc0831021h5iddksn15ziu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u23gg3utbjs14jloskh24rxk",
"inchikey": "QVDXUKJJGUSGLS-LURJTMIESA-N",
"smiles": "COC(=O)[C@@H](N)CC(C)C"
},
"children": []
}
]
}
]
}
]
}
]
}
}