Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)c1cc2cc(OCCN3CCC(C(F)(F)F)CC3)ccc2o1
InChiKey
OSBMFSCUQKCJLI-UHFFFAOYSA-N
Route Content Hash
070cf00d17d8777348cbd4081ab01d40ff5c6fc2ad671e39b398746159a7a1e4
Route Signature
e4a0a15b07b17523098e3ad704fd7673def15a99130ead6168100fe6bc9443b0
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc083602235idd5lnizrvt",
"signature": "e4a0a15b07b17523098e3ad704fd7673def15a99130ead6168100fe6bc9443b0",
"contentHash": "070cf00d17d8777348cbd4081ab01d40ff5c6fc2ad671e39b398746159a7a1e4",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc083602225iddj3hho7t1",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02992",
"moleculeId": "wu5063gk5l1gdyt3mt0ydxub",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "wu5063gk5l1gdyt3mt0ydxub",
"inchikey": "OSBMFSCUQKCJLI-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc2cc(OCCN3CCC(C(F)(F)F)CC3)ccc2o1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc083602245iddi8f65v70",
"routeId": "cmisc083602235idd5lnizrvt",
"moleculeId": "wu5063gk5l1gdyt3mt0ydxub",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110112089A1;0194;1051956\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[cH:5][c:6]2[c:7]([cH:8][cH:9][c:10]([O:11][CH2:12][CH2:13][N:14]3[CH2:15][CH2:16][CH:17]([C:18]([F:19])([F:20])[F:21])[CH2:22][CH2:23]3)[cH:24]2)[o:25]1>C1CCOC1.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]2[c:7]([cH:8][cH:9][c:10]([O:11][CH2:12][CH2:13][N:14]3[CH2:15][CH2:16][CH:17]([C:18]([F:19])([F:20])[F:21])[CH2:22][CH2:23]3)[cH:24]2)[o:25]1\"}",
"molecule": {
"id": "wu5063gk5l1gdyt3mt0ydxub",
"inchikey": "OSBMFSCUQKCJLI-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc2cc(OCCN3CCC(C(F)(F)F)CC3)ccc2o1"
},
"children": [
{
"id": "cmisc083702255iddzdhxzyo9",
"routeId": "cmisc083602235idd5lnizrvt",
"moleculeId": "m9y9c1snu9g7rjv5dzp0kto5",
"parentId": "cmisc083602245iddi8f65v70",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110112089A1;0194;1051955\",\"rsmi\":\"O[CH2:14][CH2:15][N:16]1[CH2:17][CH2:18][CH:19]([C:20]([F:21])([F:22])[F:23])[CH2:24][CH2:25]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([cH:10][cH:11][c:12]([OH:13])[cH:26]2)[o:27]1>CC(C)OC(=O)/N=N/C(=O)OC(C)C.ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([cH:10][cH:11][c:12]([O:13][CH2:14][CH2:15][N:16]3[CH2:17][CH2:18][CH:19]([C:20]([F:21])([F:22])[F:23])[CH2:24][CH2:25]3)[cH:26]2)[o:27]1\"}",
"molecule": {
"id": "m9y9c1snu9g7rjv5dzp0kto5",
"inchikey": "YHZPPTGZUONGTK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2cc(OCCN3CCC(C(F)(F)F)CC3)ccc2o1"
},
"children": [
{
"id": "cmisc083702265iddh7jhx14z",
"routeId": "cmisc083602235idd5lnizrvt",
"moleculeId": "y6slr4mebymbzwxnrz66ikc3",
"parentId": "cmisc083702255iddzdhxzyo9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110112089A1;0230;1051974\",\"rsmi\":\"C[O:13][c:12]1[cH:11][cH:10][c:9]2[c:8]([cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[o:15]2)[cH:14]1>ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([cH:10][cH:11][c:12]([OH:13])[cH:14]2)[o:15]1\"}",
"molecule": {
"id": "y6slr4mebymbzwxnrz66ikc3",
"inchikey": "ZVEDQKMQNVPHKU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2cc(O)ccc2o1"
},
"children": [
{
"id": "cmisc083702285idd15j5matu",
"routeId": "cmisc083602235idd5lnizrvt",
"moleculeId": "gk56vuxfwgyqjz74nmmlefjk",
"parentId": "cmisc083702265iddh7jhx14z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gk56vuxfwgyqjz74nmmlefjk",
"inchikey": "IJCODAOXFYTGBS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2cc(OC)ccc2o1"
},
"children": []
}
]
},
{
"id": "cmisc083702275idd9i1uqkbs",
"routeId": "cmisc083602235idd5lnizrvt",
"moleculeId": "sswf2c3fu3a7sfjy1ajcca7v",
"parentId": "cmisc083702255iddzdhxzyo9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110112089A1;0194;1051954\",\"rsmi\":\"CO[C:2](=[O:1])[CH2:3][N:4]1[CH2:5][CH2:6][CH:7]([C:8]([F:9])([F:10])[F:11])[CH2:12][CH2:13]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[OH:1][CH2:2][CH2:3][N:4]1[CH2:5][CH2:6][CH:7]([C:8]([F:9])([F:10])[F:11])[CH2:12][CH2:13]1\"}",
"molecule": {
"id": "sswf2c3fu3a7sfjy1ajcca7v",
"inchikey": "VEOVVPLMBDVDFA-UHFFFAOYSA-N",
"smiles": "OCCN1CCC(C(F)(F)F)CC1"
},
"children": [
{
"id": "cmisc083702295iddpbxfirwn",
"routeId": "cmisc083602235idd5lnizrvt",
"moleculeId": "hyjndeyfgtm9mdqel6pa3f6p",
"parentId": "cmisc083702275idd9i1uqkbs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110112089A1;0194;1051953\",\"rsmi\":\"Br[CH2:5][C:3]([O:2][CH3:1])=[O:4].[NH:6]1[CH2:7][CH2:8][CH:9]([C:10]([F:11])([F:12])[F:13])[CH2:14][CH2:15]1>C1CCOC1.CCN(CC)CC.Cl.O>[CH3:1][O:2][C:3](=[O:4])[CH2:5][N:6]1[CH2:7][CH2:8][CH:9]([C:10]([F:11])([F:12])[F:13])[CH2:14][CH2:15]1\"}",
"molecule": {
"id": "hyjndeyfgtm9mdqel6pa3f6p",
"inchikey": "LYTGRAPHPAHXSU-UHFFFAOYSA-N",
"smiles": "COC(=O)CN1CCC(C(F)(F)F)CC1"
},
"children": [
{
"id": "cmisc0837022a5iddmhdxlz3q",
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"parentId": "cmisc083702295iddpbxfirwn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uahxkgyifeepsggk4g6ncj96",
"inchikey": "YDCHPLOFQATIDS-UHFFFAOYSA-N",
"smiles": "COC(=O)CBr"
},
"children": []
},
{
"id": "cmisc0837022b5idd5ah1mz03",
"routeId": "cmisc083602235idd5lnizrvt",
"moleculeId": "oqy38cy30u4ji71stnrlp2v9",
"parentId": "cmisc083702295iddpbxfirwn",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "oqy38cy30u4ji71stnrlp2v9",
"inchikey": "RDRQUUWCJTYHCT-UHFFFAOYSA-N",
"smiles": "FC(F)(F)C1CCNCC1"
},
"children": []
}
]
}
]
}
]
}
]
}
}