Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCS(=O)(=O)N[C@H](C(=O)NCCc1ccc(OCc2cccc3ccccc23)c(OC)c1)[C@@H](C)CC
InChiKey
BLEGCTAGRRWPPW-ZTOMLWHTSA-N
Route Content Hash
70078962fd89574dde7cefa9708cc63bc5a9030c288b1f7e33d045fae0628cc1
Route Signature
d9d0beb55431344303ef1f990b54ae6468f0382eb359969a01b266f3a680f00d
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": "cmisc00e802u119dduhs6h6dt",
"signature": "d9d0beb55431344303ef1f990b54ae6468f0382eb359969a01b266f3a680f00d",
"contentHash": "70078962fd89574dde7cefa9708cc63bc5a9030c288b1f7e33d045fae0628cc1",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00e802u019ddbzsu3qe4",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01271",
"moleculeId": "lpax5rjqvvdk4jexttk097df",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lpax5rjqvvdk4jexttk097df",
"inchikey": "BLEGCTAGRRWPPW-ZTOMLWHTSA-N",
"smiles": "CCCCS(=O)(=O)N[C@H](C(=O)NCCc1ccc(OCc2cccc3ccccc23)c(OC)c1)[C@@H](C)CC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ea02u219dddmppl0pn",
"routeId": "cmisc00e802u119dduhs6h6dt",
"moleculeId": "lpax5rjqvvdk4jexttk097df",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06277849B1;;524267\",\"rsmi\":\"Cl[S:5]([CH2:4][CH2:3][CH2:2][CH3:1])(=[O:6])=[O:7].[NH2:8][C@H:9]([C:10](=[O:11])[NH:12][CH2:13][CH2:14][c:15]1[cH:16][c:17]([O:18][CH3:19])[c:20]([O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][c:27]3[cH:28][cH:29][cH:30][cH:31][c:32]23)[cH:33][cH:34]1)[C@@H:35]([CH3:36])[CH2:37][CH3:38]>C1COCCO1.CCN(CC)CC.O>[CH3:1][CH2:2][CH2:3][CH2:4][S:5](=[O:6])(=[O:7])[NH:8][C@H:9]([C:10](=[O:11])[NH:12][CH2:13][CH2:14][c:15]1[cH:16][c:17]([O:18][CH3:19])[c:20]([O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][c:27]3[cH:28][cH:29][cH:30][cH:31][c:32]23)[cH:33][cH:34]1)[C@@H:35]([CH3:36])[CH2:37][CH3:38]\"}",
"molecule": {
"id": "lpax5rjqvvdk4jexttk097df",
"inchikey": "BLEGCTAGRRWPPW-ZTOMLWHTSA-N",
"smiles": "CCCCS(=O)(=O)N[C@H](C(=O)NCCc1ccc(OCc2cccc3ccccc23)c(OC)c1)[C@@H](C)CC"
},
"children": [
{
"id": "cmisc00ea02u319ddwi5xwy6b",
"routeId": "cmisc00e802u119dduhs6h6dt",
"moleculeId": "cqzp0ao4wypatliy831xkiws",
"parentId": "cmisc00ea02u219dddmppl0pn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cqzp0ao4wypatliy831xkiws",
"inchikey": "WEDIIKBPDQQQJU-UHFFFAOYSA-N",
"smiles": "CCCCS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc00ea02u419dd8qgtbxas",
"routeId": "cmisc00e802u119dduhs6h6dt",
"moleculeId": "r0mt1hxfml2v9p1e8zh4sy5d",
"parentId": "cmisc00ea02u219dddmppl0pn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06277849B1;;524276\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:6][C@@H:5]([C@H:3]([CH2:2][CH3:1])[CH3:4])[C:7](=[O:8])[NH:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]([O:15][CH3:16])[c:17]([O:18][CH2:19][c:20]2[cH:21][cH:22][cH:23][c:24]3[cH:25][cH:26][cH:27][cH:28][c:29]23)[cH:30][cH:31]1>C1COCCO1.Cl.O>[CH3:1][CH2:2][C@H:3]([CH3:4])[C@H:5]([NH2:6])[C:7](=[O:8])[NH:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]([O:15][CH3:16])[c:17]([O:18][CH2:19][c:20]2[cH:21][cH:22][cH:23][c:24]3[cH:25][cH:26][cH:27][cH:28][c:29]23)[cH:30][cH:31]1\"}",
"molecule": {
"id": "r0mt1hxfml2v9p1e8zh4sy5d",
"inchikey": "NVESMZXJFHXOHR-BVZFJXPGSA-N",
"smiles": "CC[C@H](C)[C@H](N)C(=O)NCCc1ccc(OCc2cccc3ccccc23)c(OC)c1"
},
"children": [
{
"id": "cmisc00ea02u519dd8oljw6j2",
"routeId": "cmisc00e802u119dduhs6h6dt",
"moleculeId": "ou4edm6uvjxa4aox3bzyek8m",
"parentId": "cmisc00ea02u419dd8qgtbxas",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06277849B1;;524275\",\"rsmi\":\"O[C:14]([C@H:5]([C@H:3]([CH2:2][CH3:1])[CH3:4])[NH:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])=[O:15].[NH2:16][CH2:17][CH2:18][c:19]1[cH:20][c:21]([O:22][CH3:23])[c:24]([O:25][CH2:26][c:27]2[cH:28][cH:29][cH:30][c:31]3[cH:32][cH:33][cH:34][cH:35][c:36]23)[cH:37][cH:38]1>CCN(C(C)C)C(C)C.CN(C)C=O.CN(C)[P+](N(C)C)(N(C)C)n1nnc2ccccc21.F[PH](F)(F)(F)(F)F.O>[CH3:1][CH2:2][C@H:3]([CH3:4])[C@H:5]([NH:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[C:14](=[O:15])[NH:16][CH2:17][CH2:18][c:19]1[cH:20][c:21]([O:22][CH3:23])[c:24]([O:25][CH2:26][c:27]2[cH:28][cH:29][cH:30][c:31]3[cH:32][cH:33][cH:34][cH:35][c:36]23)[cH:37][cH:38]1\"}",
"molecule": {
"id": "ou4edm6uvjxa4aox3bzyek8m",
"inchikey": "VTIJNWXKZCEIEF-KMRXNPHXSA-N",
"smiles": "CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(OCc2cccc3ccccc23)c(OC)c1"
},
"children": [
{
"id": "cmisc00ea02u619ddarpqzjlv",
"routeId": "cmisc00e802u119dduhs6h6dt",
"moleculeId": "aucvrc818ncqueuw38vol6vg",
"parentId": "cmisc00ea02u519dd8oljw6j2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "aucvrc818ncqueuw38vol6vg",
"inchikey": "QJCNLJWUIOIMMF-YUMQZZPRSA-N",
"smiles": "CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O"
},
"children": []
},
{
"id": "cmisc00ea02u719ddmc9ce4av",
"routeId": "cmisc00e802u119dduhs6h6dt",
"moleculeId": "sdeuvknm81efj5ve73v03nj0",
"parentId": "cmisc00ea02u519dd8oljw6j2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06277849B1;;524274\",\"rsmi\":\"O=[N+:22]([O-])[CH:21]=[CH:20][c:19]1[cH:18][cH:17][c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]23)[c:3]([O:2][CH3:1])[cH:23]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]23)[cH:17][cH:18][c:19]([CH2:20][CH2:21][NH2:22])[cH:23]1\"}",
"molecule": {
"id": "sdeuvknm81efj5ve73v03nj0",
"inchikey": "WJUJKEGISTULSK-UHFFFAOYSA-N",
"smiles": "COc1cc(CCN)ccc1OCc1cccc2ccccc12"
},
"children": [
{
"id": "cmisc00ea02u819ddrey007ht",
"routeId": "cmisc00e802u119dduhs6h6dt",
"moleculeId": "m4y9jf0gresxrt7dzy8hv6f7",
"parentId": "cmisc00ea02u719ddmc9ce4av",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06277849B1;;524273\",\"rsmi\":\"O=[CH:20][c:19]1[cH:18][cH:17][c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]23)[c:3]([O:2][CH3:1])[cH:25]1.[CH3:21][N+:22](=[O:23])[O-:24]>CC(=O)O.CC(=O)O.O.N>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]23)[cH:17][cH:18][c:19]([CH:20]=[CH:21][N+:22](=[O:23])[O-:24])[cH:25]1\"}",
"molecule": {
"id": "m4y9jf0gresxrt7dzy8hv6f7",
"inchikey": "HCLXGBLVWVFARU-UHFFFAOYSA-N",
"smiles": "COc1cc(C=C[N+](=O)[O-])ccc1OCc1cccc2ccccc12"
},
"children": [
{
"id": "cmisc00ea02u919ddoarzz809",
"routeId": "cmisc00e802u119dduhs6h6dt",
"moleculeId": "wjgsu7fsgfuq72xs0xqxyvaf",
"parentId": "cmisc00ea02u819ddrey007ht",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "LGEUVGFZNAWGCA-UHFFFAOYSA-N",
"smiles": "COc1cc(C=O)ccc1OCc1cccc2ccccc12"
},
"children": []
},
{
"id": "cmisc00ea02ua19ddjugk5het",
"routeId": "cmisc00e802u119dduhs6h6dt",
"moleculeId": "zclqcxrjm9nna6hjz6ehqt4q",
"parentId": "cmisc00ea02u819ddrey007ht",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zclqcxrjm9nna6hjz6ehqt4q",
"inchikey": "LYGJENNIWJXYER-UHFFFAOYSA-N",
"smiles": "C[N+](=O)[O-]"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}