Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)OC(C)(C)C)n1)c1cc(-c2ccc(Cl)cc2)on1
InChiKey
SGTBARXIDBXOHD-PMUMKWKESA-N
Route Content Hash
d8f850c52379e95e2b41ef39056ca64892372c25853f71c562351deea123df0f
Route Signature
46217b21a439298c8301b739361c229567ffc117d9f065e36c76e88134dc52bd
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": "cmisc07jr004d5iddjx8skjas",
"signature": "46217b21a439298c8301b739361c229567ffc117d9f065e36c76e88134dc52bd",
"contentHash": "d8f850c52379e95e2b41ef39056ca64892372c25853f71c562351deea123df0f",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07jr004c5iddhj733gsh",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09238",
"moleculeId": "n6wgvxcu5qzfibqq67vwobd9",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "n6wgvxcu5qzfibqq67vwobd9",
"inchikey": "SGTBARXIDBXOHD-PMUMKWKESA-N",
"smiles": "C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)OC(C)(C)C)n1)c1cc(-c2ccc(Cl)cc2)on1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07jr004e5iddxqzte8om",
"routeId": "cmisc07jr004d5iddjx8skjas",
"moleculeId": "n6wgvxcu5qzfibqq67vwobd9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140275083A1;0705;1583311\",\"rsmi\":\"Cl[c:4]1[n:5][c:6]([Cl:7])[cH:8][c:9]([N:10]2[C:11](=[O:12])[O:13][CH2:14][C@@H:15]2[C@@H:16]([CH3:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[n:23]1.[CH3:1][C@H:2]([NH2:3])[c:24]1[n:25][o:26][c:27](-[c:28]2[cH:29][cH:30][c:31]([Cl:32])[cH:33][cH:34]2)[cH:35]1>CCN(C(C)C)C(C)C.CCOC(C)=O.CS(C)=O.Cl.[Na+]>[CH3:1][C@H:2]([NH:3][c:4]1[n:5][c:6]([Cl:7])[cH:8][c:9]([N:10]2[C:11](=[O:12])[O:13][CH2:14][C@@H:15]2[C@@H:16]([CH3:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[n:23]1)[c:24]1[n:25][o:26][c:27](-[c:28]2[cH:29][cH:30][c:31]([Cl:32])[cH:33][cH:34]2)[cH:35]1\"}",
"molecule": {
"id": "n6wgvxcu5qzfibqq67vwobd9",
"inchikey": "SGTBARXIDBXOHD-PMUMKWKESA-N",
"smiles": "C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)OC(C)(C)C)n1)c1cc(-c2ccc(Cl)cc2)on1"
},
"children": [
{
"id": "cmisc07js004f5iddkwb6nk1b",
"routeId": "cmisc07jr004d5iddjx8skjas",
"moleculeId": "cp60ewcorxnspcihsmospsaw",
"parentId": "cmisc07jr004e5iddxqzte8om",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140275083A1;0247;1583170\",\"rsmi\":\"Cl[c:14]1[n:15][c:16]([Cl:17])[n:18][c:19]([Cl:20])[cH:21]1.[CH3:1][C@@H:2]([O:3][C:4]([CH3:5])([CH3:6])[CH3:7])[C@H:8]1[CH2:9][O:10][C:11](=[O:12])[NH:13]1>CCCCCCC.CCOC(C)=O.CCOC(C)=O.CN(C)C=O.[HH].[Na+]>[CH3:1][C@@H:2]([O:3][C:4]([CH3:5])([CH3:6])[CH3:7])[C@H:8]1[CH2:9][O:10][C:11](=[O:12])[N:13]1[c:14]1[n:15][c:16]([Cl:17])[n:18][c:19]([Cl:20])[cH:21]1\"}",
"molecule": {
"id": "cp60ewcorxnspcihsmospsaw",
"inchikey": "KHRZNLPOTCAXCK-HTQZYQBOSA-N",
"smiles": "C[C@@H](OC(C)(C)C)[C@H]1COC(=O)N1c1cc(Cl)nc(Cl)n1"
},
"children": [
{
"id": "cmisc07js004h5iddtjwvpyox",
"routeId": "cmisc07jr004d5iddjx8skjas",
"moleculeId": "odupmfhlf6wyccq5hbh5k0zb",
"parentId": "cmisc07js004f5iddkwb6nk1b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "odupmfhlf6wyccq5hbh5k0zb",
"inchikey": "OSAYOZFIIYKOOW-RNFRBKRXSA-N",
"smiles": "C[C@@H](OC(C)(C)C)[C@H]1COC(=O)N1"
},
"children": []
},
{
"id": "cmisc07js004i5idd34jxakha",
"routeId": "cmisc07jr004d5iddjx8skjas",
"moleculeId": "c2iq0rwbje3d9tjz45ht3v47",
"parentId": "cmisc07js004f5iddkwb6nk1b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c2iq0rwbje3d9tjz45ht3v47",
"inchikey": "DPVIABCMTHHTGB-UHFFFAOYSA-N",
"smiles": "Clc1cc(Cl)nc(Cl)n1"
},
"children": []
}
]
},
{
"id": "cmisc07js004g5iddg194fww6",
"routeId": "cmisc07jr004d5iddjx8skjas",
"moleculeId": "f7elvpk2f0gbcnzqe28k86p2",
"parentId": "cmisc07jr004e5iddxqzte8om",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140275083A1;0478;1583264\",\"rsmi\":\"CC(C)(C)[S@@](=O)[NH:3][C@@H:2]([CH3:1])[c:4]1[n:5][o:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[cH:15]1>C1COCCO1.Cl>[CH3:1][C@H:2]([NH2:3])[c:4]1[n:5][o:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[cH:15]1\"}",
"molecule": {
"id": "f7elvpk2f0gbcnzqe28k86p2",
"inchikey": "PMNYLFXWQGXXAM-ZETCQYMHSA-N",
"smiles": "C[C@H](N)c1cc(-c2ccc(Cl)cc2)on1"
},
"children": [
{
"id": "cmisc07js004j5idd2sebc217",
"routeId": "cmisc07jr004d5iddjx8skjas",
"moleculeId": "fdybxt4h9va0ya7cq01e3afc",
"parentId": "cmisc07js004g5iddg194fww6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fdybxt4h9va0ya7cq01e3afc",
"inchikey": "QDCNAIIDLITWIE-CHNSCGDPSA-N",
"smiles": "C[C@H](N[S@](=O)C(C)(C)C)c1cc(-c2ccc(Cl)cc2)on1"
},
"children": []
}
]
}
]
}
}