Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1nccc2c1C(c1ccc(C#N)cc1CC)C(C(C)=O)=C(C)N2
InChiKey
AUNSXBTVQLOAHK-UHFFFAOYSA-N
Route Content Hash
6a1a970ccb2fb08ebede409ed31a6b05968da76becf34f28ad1e9efc96944fdf
Route Signature
5372c82ba3c01b397f7a7fe6c74e0f4795178ebc6aa05918185ec39e36262275
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": "cmisc0ad201qi7qddshsszsnj",
"signature": "5372c82ba3c01b397f7a7fe6c74e0f4795178ebc6aa05918185ec39e36262275",
"contentHash": "6a1a970ccb2fb08ebede409ed31a6b05968da76becf34f28ad1e9efc96944fdf",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0ad201qh7qddlxto8vi4",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03790",
"moleculeId": "iha3u3rrqyv9jjyy0sbvb1gt",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "iha3u3rrqyv9jjyy0sbvb1gt",
"inchikey": "AUNSXBTVQLOAHK-UHFFFAOYSA-N",
"smiles": "CCOc1nccc2c1C(c1ccc(C#N)cc1CC)C(C(C)=O)=C(C)N2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ad201qj7qddbw20r2vi",
"routeId": "cmisc0ad201qi7qddshsszsnj",
"moleculeId": "iha3u3rrqyv9jjyy0sbvb1gt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08404709B2;0532;1299637\",\"rsmi\":\"CC[O+](CC)[CH2:2][CH3:1].[O:3]=[c:4]1[c:5]2[c:6]([cH:7][cH:8][nH:9]1)[NH:10][C:11]([CH3:12])=[C:13]([C:14]([CH3:15])=[O:16])[CH:17]2[c:18]1[c:19]([CH2:20][CH3:21])[cH:22][c:23]([C:24]#[N:25])[cH:26][cH:27]1>CO.ClCCl.F[B-](F)(F)F>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[c:6]([cH:7][cH:8][n:9]1)[NH:10][C:11]([CH3:12])=[C:13]([C:14]([CH3:15])=[O:16])[CH:17]2[c:18]1[c:19]([CH2:20][CH3:21])[cH:22][c:23]([C:24]#[N:25])[cH:26][cH:27]1\"}",
"molecule": {
"id": "iha3u3rrqyv9jjyy0sbvb1gt",
"inchikey": "AUNSXBTVQLOAHK-UHFFFAOYSA-N",
"smiles": "CCOc1nccc2c1C(c1ccc(C#N)cc1CC)C(C(C)=O)=C(C)N2"
},
"children": [
{
"id": "cmisc0ad201qk7qdd3olg4k5l",
"routeId": "cmisc0ad201qi7qddshsszsnj",
"moleculeId": "bzrohk00kiioeabfqkphbtew",
"parentId": "cmisc0ad201qj7qddbw20r2vi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bzrohk00kiioeabfqkphbtew",
"inchikey": "DWCSXQCXXITVKE-UHFFFAOYSA-N",
"smiles": "CC[O+](CC)CC"
},
"children": []
},
{
"id": "cmisc0ad201ql7qdd33f1fzvj",
"routeId": "cmisc0ad201qi7qddshsszsnj",
"moleculeId": "lecw6e2g702fiuxh0x49n2c6",
"parentId": "cmisc0ad201qj7qddbw20r2vi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08404709B2;0348;1299606\",\"rsmi\":\"O=[C:10]([C:6](=[CH:5][c:4]1[c:3]([CH2:2][CH3:1])[cH:25][c:22]([C:23]#[N:24])[cH:21][cH:20]1)[C:7]([CH3:8])=[O:9])[CH3:11].[NH2:12][c:13]1[cH:14][c:15](=[O:16])[nH:17][cH:18][cH:19]1>CC(C)O>[CH3:1][CH2:2][c:3]1[c:4]([CH:5]2[C:6]([C:7]([CH3:8])=[O:9])=[C:10]([CH3:11])[NH:12][c:13]3[c:14]2[c:15](=[O:16])[nH:17][cH:18][cH:19]3)[cH:20][cH:21][c:22]([C:23]#[N:24])[cH:25]1\"}",
"molecule": {
"id": "lecw6e2g702fiuxh0x49n2c6",
"inchikey": "NPTCMLLQPUZTTE-UHFFFAOYSA-N",
"smiles": "CCc1cc(C#N)ccc1C1C(C(C)=O)=C(C)Nc2cc[nH]c(=O)c21"
},
"children": [
{
"id": "cmisc0ad301qm7qdds24tuo0o",
"routeId": "cmisc0ad201qi7qddshsszsnj",
"moleculeId": "hep5z0xghe0p4d2zpy9fu19n",
"parentId": "cmisc0ad201ql7qdd33f1fzvj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08404709B2;0345;1299605\",\"rsmi\":\"O=[CH:5][c:4]1[c:3]([CH2:2][CH3:1])[cH:18][c:15]([C:16]#[N:17])[cH:14][cH:13]1.[CH2:6]([C:7]([CH3:8])=[O:9])[C:10]([CH3:11])=[O:12]>C1CCNCC1.CC(=O)O.ClCCl>[CH3:1][CH2:2][c:3]1[c:4]([CH:5]=[C:6]([C:7]([CH3:8])=[O:9])[C:10]([CH3:11])=[O:12])[cH:13][cH:14][c:15]([C:16]#[N:17])[cH:18]1\"}",
"molecule": {
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"inchikey": "YFQCHBMADJQCKQ-UHFFFAOYSA-N",
"smiles": "CCc1cc(C#N)ccc1C=C(C(C)=O)C(C)=O"
},
"children": [
{
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"moleculeId": "kk8vwxnacjghhjdinm91xglu",
"parentId": "cmisc0ad301qm7qdds24tuo0o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kk8vwxnacjghhjdinm91xglu",
"inchikey": "YRKCREAYFQTBPV-UHFFFAOYSA-N",
"smiles": "CC(=O)CC(C)=O"
},
"children": []
},
{
"id": "cmisc0ad301qp7qdduodxez13",
"routeId": "cmisc0ad201qi7qddshsszsnj",
"moleculeId": "rbe0gssmws0tln4dq65hcrck",
"parentId": "cmisc0ad301qm7qdds24tuo0o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08404709B2;0342;1299604\",\"rsmi\":\"[CH2:1]=[CH:2][c:3]1[c:4]([CH:5]=[O:6])[cH:7][cH:8][c:9]([C:10]#[N:11])[cH:12]1>CCO.[Pd]>[CH3:1][CH2:2][c:3]1[c:4]([CH:5]=[O:6])[cH:7][cH:8][c:9]([C:10]#[N:11])[cH:12]1\"}",
"molecule": {
"id": "rbe0gssmws0tln4dq65hcrck",
"inchikey": "JEYCHKIOSFTPQB-UHFFFAOYSA-N",
"smiles": "CCc1cc(C#N)ccc1C=O"
},
"children": [
{
"id": "cmisc0ad301qq7qdddtq8ui9q",
"routeId": "cmisc0ad201qi7qddshsszsnj",
"moleculeId": "erxf2bx5sj65qrl90opgwprr",
"parentId": "cmisc0ad301qp7qdduodxez13",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "LRZJHMFNMNPWBK-UHFFFAOYSA-N",
"smiles": "C=Cc1cc(C#N)ccc1C=O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0ad301qn7qdd3plvn0sb",
"routeId": "cmisc0ad201qi7qddshsszsnj",
"moleculeId": "veh3omygp9m7rllcq15rwrxp",
"parentId": "cmisc0ad201ql7qdd33f1fzvj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "veh3omygp9m7rllcq15rwrxp",
"inchikey": "SBQVQYPJWLJRQT-UHFFFAOYSA-N",
"smiles": "Nc1ccnc(O)c1"
},
"children": []
}
]
}
]
}
}