Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2c(O[C@@H]3C[C@H](NC(=O)OC(C)(C)C)[C@H](C(=O)O)C3)cc(-c3ccccc3)nc2c1
InChiKey
NRWSOMHBZVIREH-NOXFTYBFSA-N
Route Content Hash
aa27370ee2023e2d191232d97d6ca55dc40ecae89d309a6bd7377e9fae7b1f7d
Route Signature
ad4722ca23240779a13e80def4e196e7499981c33b13df67c1c6d90f47a67b09
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": "cmisc0acs01pb7qdd1898mgnj",
"signature": "ad4722ca23240779a13e80def4e196e7499981c33b13df67c1c6d90f47a67b09",
"contentHash": "aa27370ee2023e2d191232d97d6ca55dc40ecae89d309a6bd7377e9fae7b1f7d",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0acs01pa7qdds4eqlcty",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06144",
"moleculeId": "lori38otx429hy9p8r42mr53",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lori38otx429hy9p8r42mr53",
"inchikey": "NRWSOMHBZVIREH-NOXFTYBFSA-N",
"smiles": "COc1ccc2c(O[C@@H]3C[C@H](NC(=O)OC(C)(C)C)[C@H](C(=O)O)C3)cc(-c3ccccc3)nc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0act01pc7qddnpg19dvk",
"routeId": "cmisc0acs01pb7qdd1898mgnj",
"moleculeId": "lori38otx429hy9p8r42mr53",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080045530A1;0636;550217\",\"rsmi\":\"Cl[c:18]1[c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:8][c:7]2[n:9][c:10](-[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17]1.[OH:19][C@@H:20]1[CH2:21][C@H:22]([NH:23][C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[C@H:31]([C:32](=[O:33])[OH:34])[CH2:35]1>CC(C)(C)O.CS(C)=O.O.[K+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[n:9][c:10](-[c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)[cH:17][c:18]2[O:19][C@@H:20]1[CH2:21][C@H:22]([NH:23][C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[C@H:31]([C:32](=[O:33])[OH:34])[CH2:35]1\"}",
"molecule": {
"id": "lori38otx429hy9p8r42mr53",
"inchikey": "NRWSOMHBZVIREH-NOXFTYBFSA-N",
"smiles": "COc1ccc2c(O[C@@H]3C[C@H](NC(=O)OC(C)(C)C)[C@H](C(=O)O)C3)cc(-c3ccccc3)nc2c1"
},
"children": [
{
"id": "cmisc0act01pd7qddotivsu7i",
"routeId": "cmisc0acs01pb7qdd1898mgnj",
"moleculeId": "ycwndfjfm4pgpinwllpd3as2",
"parentId": "cmisc0act01pc7qddnpg19dvk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080045530A1;0624;550212\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@H:9]1[CH2:10][C:11](=[O:12])[CH2:13][C@H:14]1[C:15](=[O:16])[OH:17]>CCOC(C)=O.CO.Cl.B.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@H:9]1[CH2:10][C@@H:11]([OH:12])[CH2:13][C@H:14]1[C:15](=[O:16])[OH:17]\"}",
"molecule": {
"id": "ycwndfjfm4pgpinwllpd3as2",
"inchikey": "HUGPKOMETVWYPN-RNJXMRFFSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H]1C[C@@H](O)C[C@H]1C(=O)O"
},
"children": [
{
"id": "cmisc0act01pf7qddztrqwnlp",
"routeId": "cmisc0acs01pb7qdd1898mgnj",
"moleculeId": "fg9vjcjwca5sc1vxrvapgno0",
"parentId": "cmisc0act01pd7qddotivsu7i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080045530A1;0622;550211\",\"rsmi\":\"C=[C:11]1[CH2:10][C@H:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[C@H:14]([C:15](=[O:16])[OH:17])[CH2:13]1.[O-][O+]=[O:12]>CO.CSC>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@H:9]1[CH2:10][C:11](=[O:12])[CH2:13][C@H:14]1[C:15](=[O:16])[OH:17]\"}",
"molecule": {
"id": "fg9vjcjwca5sc1vxrvapgno0",
"inchikey": "UMPVGBFVGCYACA-SFYZADRCSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H]1CC(=O)C[C@H]1C(=O)O"
},
"children": [
{
"id": "cmisc0act01pg7qddoj17kbsy",
"routeId": "cmisc0acs01pb7qdd1898mgnj",
"moleculeId": "mteyzasg8v7e3zbb21mh114m",
"parentId": "cmisc0act01pf7qddztrqwnlp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080045530A1;0620;550210\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12].[CH2:1]=[C:2]1[CH2:3][C@H:4]([NH2:5])[C@H:13]([C:14](=[O:15])[OH:16])[CH2:17]1>C1COCCO1.CCN(CC)CC.O>[CH2:1]=[C:2]1[CH2:3][C@H:4]([NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[C@H:13]([C:14](=[O:15])[OH:16])[CH2:17]1\"}",
"molecule": {
"id": "mteyzasg8v7e3zbb21mh114m",
"inchikey": "XDCPEAITKWRVEB-BDAKNGLRSA-N",
"smiles": "C=C1C[C@H](NC(=O)OC(C)(C)C)[C@H](C(=O)O)C1"
},
"children": [
{
"id": "cmisc0acu01pi7qddxehee3yp",
"routeId": "cmisc0acs01pb7qdd1898mgnj",
"moleculeId": "r0zgxx3c0tn8210ymnbp04b0",
"parentId": "cmisc0act01pg7qddoj17kbsy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r0zgxx3c0tn8210ymnbp04b0",
"inchikey": "RKOUGZGFAYMUIO-RITPCOANSA-N",
"smiles": "C=C1C[C@H](N)[C@H](C(=O)O)C1"
},
"children": []
},
{
"id": "cmisc0acu01pj7qdd9gu85e8h",
"routeId": "cmisc0acs01pb7qdd1898mgnj",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc0act01pg7qddoj17kbsy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
}
]
},
{
"id": "cmisc0act01ph7qdd1c3iwe87",
"routeId": "cmisc0acs01pb7qdd1898mgnj",
"moleculeId": "peci1rashqoi018vxl6m7b2k",
"parentId": "cmisc0act01pf7qddztrqwnlp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "peci1rashqoi018vxl6m7b2k",
"inchikey": "CBENFWSGALASAD-UHFFFAOYSA-N",
"smiles": "O=[O+][O-]"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0act01pe7qddp298evq9",
"routeId": "cmisc0acs01pb7qdd1898mgnj",
"moleculeId": "oj757oc7finuab95htidn2jh",
"parentId": "cmisc0act01pc7qddnpg19dvk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oj757oc7finuab95htidn2jh",
"inchikey": "BAZSITKSXXHTNS-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(Cl)cc(-c3ccccc3)nc2c1"
},
"children": []
}
]
}
}