Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)[C@H](NC(=O)C1(NC(=O)N2CCSC2)CCCCC1)[C@H](O)C(=O)N[C@H]1CCCCNC1=O
InChiKey
SRSGLVKXOFSANZ-BZSNNMDCSA-N
Route Content Hash
3c63c78ae6d6b272a8963ff1de2a9123fd0587ce58ecb48d03b75e8e8ba6c37e
Route Signature
db703448941816df62c9c54070589e6e111ce5d11d2557aa48f5821ff101152c
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07ks007b5iddk3woyrhl",
"signature": "db703448941816df62c9c54070589e6e111ce5d11d2557aa48f5821ff101152c",
"contentHash": "3c63c78ae6d6b272a8963ff1de2a9123fd0587ce58ecb48d03b75e8e8ba6c37e",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07ks007a5iddtqhze14c",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02540",
"moleculeId": "aqgabuks69c2d9bmra8ta4tf",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "aqgabuks69c2d9bmra8ta4tf",
"inchikey": "SRSGLVKXOFSANZ-BZSNNMDCSA-N",
"smiles": "CC(C)[C@H](NC(=O)C1(NC(=O)N2CCSC2)CCCCC1)[C@H](O)C(=O)N[C@H]1CCCCNC1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07kt007c5iddx01a5ym0",
"routeId": "cmisc07ks007b5iddk3woyrhl",
"moleculeId": "aqgabuks69c2d9bmra8ta4tf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160130266A1;0195;1875004\",\"rsmi\":\"O[C:6](=[O:7])[C:8]1([NH:9][C:10](=[O:11])[N:12]2[CH2:13][CH2:14][S:15][CH2:16]2)[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]1.[CH3:1][CH:2]([CH3:3])[C@H:4]([NH2:5])[C@H:22]([OH:23])[C:24](=[O:25])[NH:26][C@H:27]1[CH2:28][CH2:29][CH2:30][CH2:31][NH:32][C:33]1=[O:34]>CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.ClCCl.On1nnc2ccccc21>[CH3:1][CH:2]([CH3:3])[C@H:4]([NH:5][C:6](=[O:7])[C:8]1([NH:9][C:10](=[O:11])[N:12]2[CH2:13][CH2:14][S:15][CH2:16]2)[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]1)[C@H:22]([OH:23])[C:24](=[O:25])[NH:26][C@H:27]1[CH2:28][CH2:29][CH2:30][CH2:31][NH:32][C:33]1=[O:34]\"}",
"molecule": {
"id": "aqgabuks69c2d9bmra8ta4tf",
"inchikey": "SRSGLVKXOFSANZ-BZSNNMDCSA-N",
"smiles": "CC(C)[C@H](NC(=O)C1(NC(=O)N2CCSC2)CCCCC1)[C@H](O)C(=O)N[C@H]1CCCCNC1=O"
},
"children": [
{
"id": "cmisc07kt007d5iddkben0h85",
"routeId": "cmisc07ks007b5iddk3woyrhl",
"moleculeId": "mdrmv2z4oea98k60nv1n8brp",
"parentId": "cmisc07kt007c5iddx01a5ym0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160130266A1;0191;1875003\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:5][C@@H:4]([CH:2]([CH3:1])[CH3:3])[C@H:6]([OH:7])[C:8](=[O:9])[NH:10][C@H:11]1[CH2:12][CH2:13][CH2:14][CH2:15][NH:16][C:17]1=[O:18]>CC(C)[C@H](N)[C@@H](O)C(=O)N[C@H]1CCCCNC1=O>[CH3:1][CH:2]([CH3:3])[C@H:4]([NH2:5])[C@H:6]([OH:7])[C:8](=[O:9])[NH:10][C@H:11]1[CH2:12][CH2:13][CH2:14][CH2:15][NH:16][C:17]1=[O:18]\"}",
"molecule": {
"id": "mdrmv2z4oea98k60nv1n8brp",
"inchikey": "UWSXDMRSBQDVOR-GUBZILKMSA-N",
"smiles": "CC(C)[C@H](N)[C@H](O)C(=O)N[C@H]1CCCCNC1=O"
},
"children": [
{
"id": "cmisc07kt007f5iddls6az0vp",
"routeId": "cmisc07ks007b5iddk3woyrhl",
"moleculeId": "xcxj8wm32w1o3t9ihrduyya2",
"parentId": "cmisc07kt007d5iddkben0h85",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xcxj8wm32w1o3t9ihrduyya2",
"inchikey": "AETKZVUFRKTASY-AVGNSLFASA-N",
"smiles": "CC(C)[C@H](NC(=O)OC(C)(C)C)[C@H](O)C(=O)N[C@H]1CCCCNC1=O"
},
"children": []
}
]
},
{
"id": "cmisc07kt007e5iddablsepl3",
"routeId": "cmisc07ks007b5iddk3woyrhl",
"moleculeId": "ofy9ye6gi5n5kzmexkpi7ihf",
"parentId": "cmisc07kt007c5iddx01a5ym0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160130266A1;0167;1874999\",\"rsmi\":\"c1ccc(C[O:7][C:5]([C:4]2([NH:3][C:2](=[O:1])[N:13]3[CH2:14][CH2:15][S:16][CH2:17]3)[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)=[O:6])cc1>CCO.[Na+].O>[O:1]=[C:2]([NH:3][C:4]1([C:5](=[O:6])[OH:7])[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1)[N:13]1[CH2:14][CH2:15][S:16][CH2:17]1\"}",
"molecule": {
"id": "ofy9ye6gi5n5kzmexkpi7ihf",
"inchikey": "FPNLOGMMTPJGSU-UHFFFAOYSA-N",
"smiles": "O=C(NC1(C(=O)O)CCCCC1)N1CCSC1"
},
"children": [
{
"id": "cmisc07kt007g5iddenj5md4h",
"routeId": "cmisc07ks007b5iddk3woyrhl",
"moleculeId": "na5exlevxwo9pzi04g4n59ud",
"parentId": "cmisc07kt007e5iddablsepl3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "na5exlevxwo9pzi04g4n59ud",
"inchikey": "IOCUODVTRBXMER-UHFFFAOYSA-N",
"smiles": "O=C(NC1(C(=O)OCc2ccccc2)CCCCC1)N1CCSC1"
},
"children": []
}
]
}
]
}
}