Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1
InChiKey
KUXDHGOSJRLXOP-UHFFFAOYSA-N
Route Content Hash
7a764d02747aa51cafe3c1dd6508ad6826ddeca4c691c7a99fef322fc1357027
Route Signature
efa6ec0f0a0874b947ea384100e71813c4d252680850b2d9e9ea0430179f3b4b
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": "cmisc004y01sa19ddeww6e1uk",
"signature": "efa6ec0f0a0874b947ea384100e71813c4d252680850b2d9e9ea0430179f3b4b",
"contentHash": "7a764d02747aa51cafe3c1dd6508ad6826ddeca4c691c7a99fef322fc1357027",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc004y01s919ddfvqrtkvm",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-06571",
"moleculeId": "fjtkttxw7lbvbrtcllimwcbn",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "fjtkttxw7lbvbrtcllimwcbn",
"inchikey": "KUXDHGOSJRLXOP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc004y01sb19ddemiuuxk8",
"routeId": "cmisc004y01sa19ddeww6e1uk",
"moleculeId": "fjtkttxw7lbvbrtcllimwcbn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160159820A1;0527;1891110\",\"rsmi\":\"C[O:23][C:21]([c:20]1[cH:19][c:14]([C:15]([F:16])([F:17])[F:18])[c:13]([CH2:12][N:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:27][CH2:26]2)[cH:25][cH:24]1)=[O:22]>C1CCOC1.CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([CH2:12][c:13]2[c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][c:20]([C:21](=[O:22])[OH:23])[cH:24][cH:25]2)[CH2:26][CH2:27]1\"}",
"molecule": {
"id": "fjtkttxw7lbvbrtcllimwcbn",
"inchikey": "KUXDHGOSJRLXOP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1"
},
"children": [
{
"id": "cmisc004y01sc19ddxfrju6n1",
"routeId": "cmisc004y01sa19ddeww6e1uk",
"moleculeId": "y1c0ddynnhu64hcidwy2240y",
"parentId": "cmisc004y01sb19ddemiuuxk8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160159820A1;0525;1891109\",\"rsmi\":\"Br[CH2:13][c:12]1[c:7]([C:8]([F:9])([F:10])[F:11])[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:28][cH:27]1.[NH:14]1[CH2:15][CH2:16][N:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26]1>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([CH2:13][N:14]2[CH2:15][CH2:16][N:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26]2)[cH:27][cH:28]1\"}",
"molecule": {
"id": "y1c0ddynnhu64hcidwy2240y",
"inchikey": "LDIJXXJGELFEIM-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1"
},
"children": [
{
"id": "cmisc004y01sd19dd9h9t9ro3",
"routeId": "cmisc004y01sa19ddeww6e1uk",
"moleculeId": "ummxntg5koj1i0dbrx4ncnzo",
"parentId": "cmisc004y01sc19ddxfrju6n1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ummxntg5koj1i0dbrx4ncnzo",
"inchikey": "CWXPZXBSDSIRCS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCNCC1"
},
"children": []
},
{
"id": "cmisc004z01se19ddxqupzeim",
"routeId": "cmisc004y01sa19ddeww6e1uk",
"moleculeId": "jdew8es4ucvk852pyk1noh7f",
"parentId": "cmisc004y01sc19ddxfrju6n1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160159820A1;0452;1891099\",\"rsmi\":\"O=C1CCC(=O)N1[Br:14].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([CH3:13])[cH:15][cH:16]1>O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([CH2:13][Br:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "jdew8es4ucvk852pyk1noh7f",
"inchikey": "LXXRFFAIWGWJMA-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(CBr)c(C(F)(F)F)c1"
},
"children": [
{
"id": "cmisc004z01sf19ddnwa815ah",
"routeId": "cmisc004y01sa19ddeww6e1uk",
"moleculeId": "q4b9aj9ht7jd077jr4rzoz07",
"parentId": "cmisc004z01se19ddxqupzeim",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160159820A1;0450;1891098\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([CH3:13])[cH:14][cH:15]1.[CH3:1][OH:2]>O=S(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([CH3:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "q4b9aj9ht7jd077jr4rzoz07",
"inchikey": "LXUTXZRWQVCTTR-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(C)c(C(F)(F)F)c1"
},
"children": [
{
"id": "cmisc004z01sh19ddkm8cazlg",
"routeId": "cmisc004y01sa19ddeww6e1uk",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc004z01sf19ddnwa815ah",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc004z01si19ddk41mwdkf",
"routeId": "cmisc004y01sa19ddeww6e1uk",
"moleculeId": "kyzd509q9y0q33d1ug8t3wdm",
"parentId": "cmisc004z01sf19ddnwa815ah",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kyzd509q9y0q33d1ug8t3wdm",
"inchikey": "CAPKAYDTKWGFQB-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)O)cc1C(F)(F)F"
},
"children": []
}
]
},
{
"id": "cmisc004z01sg19ddv6ycmps4",
"routeId": "cmisc004y01sa19ddeww6e1uk",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc004z01se19ddxqupzeim",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
}
]
}
}