Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccccc1C(=O)N1CCC2(CC1)CC(OC)c1ccccc1O2
InChiKey
XLAOBDOOVVLSSI-UHFFFAOYSA-N
Route Content Hash
06314dd09a3cc6138b12ec8bd1f05ddfefda9130b943b44914910d94baab0ba6
Route Signature
119ba64b91998e84143ca7c506607563c08f3bdc080998fc4f5a25c72e572dde
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00bx02l119ddwqmzu6xa",
"signature": "119ba64b91998e84143ca7c506607563c08f3bdc080998fc4f5a25c72e572dde",
"contentHash": "06314dd09a3cc6138b12ec8bd1f05ddfefda9130b943b44914910d94baab0ba6",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d3i01m0a8dd1w0vsfyt",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01595",
"moleculeId": "kad14xu6mwn5pykx56jp89dm",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kad14xu6mwn5pykx56jp89dm",
"inchikey": "XLAOBDOOVVLSSI-UHFFFAOYSA-N",
"smiles": "COc1ccccc1C(=O)N1CCC2(CC1)CC(OC)c1ccccc1O2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc00by02l219dd57s2no5f",
"routeId": "cmisc00bx02l119ddwqmzu6xa",
"moleculeId": "kad14xu6mwn5pykx56jp89dm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120245136A1;0237;1275267\",\"rsmi\":\"I[CH3:16].[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[N:7]2[CH2:8][CH2:9][C:10]3([CH2:11][CH2:12]2)[CH2:13][CH:14]([OH:15])[c:17]2[cH:18][cH:19][cH:20][cH:21][c:22]2[O:23]3)[cH:24][cH:25][cH:26][cH:27]1>C1CCOC1.[HH].[Na+]>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[N:7]2[CH2:8][CH2:9][C:10]3([CH2:11][CH2:12]2)[CH2:13][CH:14]([O:15][CH3:16])[c:17]2[cH:18][cH:19][cH:20][cH:21][c:22]2[O:23]3)[cH:24][cH:25][cH:26][cH:27]1\"}",
"molecule": {
"id": "kad14xu6mwn5pykx56jp89dm",
"inchikey": "XLAOBDOOVVLSSI-UHFFFAOYSA-N",
"smiles": "COc1ccccc1C(=O)N1CCC2(CC1)CC(OC)c1ccccc1O2"
},
"children": [
{
"id": "cmisc00by02l319ddlp33wjyi",
"routeId": "cmisc00bx02l119ddwqmzu6xa",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc00by02l219dd57s2no5f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc00by02l419ddvymjm32k",
"routeId": "cmisc00bx02l119ddwqmzu6xa",
"moleculeId": "vjqg7onvgn7t9sn22o0bfhk0",
"parentId": "cmisc00by02l219dd57s2no5f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120245136A1;0234;1275266\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[N:7]2[CH2:8][CH2:9][C:10]3([CH2:11][CH2:12]2)[CH2:13][C:14](=[O:15])[c:16]2[cH:17][cH:18][cH:19][cH:20][c:21]2[O:22]3)[cH:23][cH:24][cH:25][cH:26]1>CO.B.[Na+]>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[N:7]2[CH2:8][CH2:9][C:10]3([CH2:11][CH2:12]2)[CH2:13][CH:14]([OH:15])[c:16]2[cH:17][cH:18][cH:19][cH:20][c:21]2[O:22]3)[cH:23][cH:24][cH:25][cH:26]1\"}",
"molecule": {
"id": "vjqg7onvgn7t9sn22o0bfhk0",
"inchikey": "KMCHFCJXUSTMMJ-UHFFFAOYSA-N",
"smiles": "COc1ccccc1C(=O)N1CCC2(CC1)CC(O)c1ccccc1O2"
},
"children": [
{
"id": "cmisc00by02l519ddwfkg9zma",
"routeId": "cmisc00bx02l119ddwqmzu6xa",
"moleculeId": "xo7ir4t6b9l7hrgusoktu8fh",
"parentId": "cmisc00by02l419ddvymjm32k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120245136A1;0231;1275265\",\"rsmi\":\"O[C:5]([c:4]1[c:3]([O:2][CH3:1])[cH:26][cH:25][cH:24][cH:23]1)=[O:6].[NH:7]1[CH2:8][CH2:9][C:10]2([CH2:11][CH2:12]1)[CH2:13][C:14](=[O:15])[c:16]1[cH:17][cH:18][cH:19][cH:20][c:21]1[O:22]2>CCN(CC)CC.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[N:7]2[CH2:8][CH2:9][C:10]3([CH2:11][CH2:12]2)[CH2:13][C:14](=[O:15])[c:16]2[cH:17][cH:18][cH:19][cH:20][c:21]2[O:22]3)[cH:23][cH:24][cH:25][cH:26]1\"}",
"molecule": {
"id": "xo7ir4t6b9l7hrgusoktu8fh",
"inchikey": "GQCOBURYADGRGM-UHFFFAOYSA-N",
"smiles": "COc1ccccc1C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2"
},
"children": [
{
"id": "cmisc00by02l619dd4crrmyn0",
"routeId": "cmisc00bx02l119ddwqmzu6xa",
"moleculeId": "i5yp3yytk4y55juh3plz8k24",
"parentId": "cmisc00by02l519ddwfkg9zma",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i5yp3yytk4y55juh3plz8k24",
"inchikey": "ILUJQPXNXACGAN-UHFFFAOYSA-N",
"smiles": "COc1ccccc1C(=O)O"
},
"children": []
},
{
"id": "cmisc00by02l719dd1hriij1k",
"routeId": "cmisc00bx02l119ddwqmzu6xa",
"moleculeId": "x1wksq0vdjxv64k8xh0w4qs2",
"parentId": "cmisc00by02l519ddwfkg9zma",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120245136A1;0201;1275255\",\"rsmi\":\"O=C(OCc1ccccc1)[N:7]1[CH2:6][CH2:5][C:4]2([CH2:3][C:2](=[O:1])[c:16]3[c:11]([cH:12][cH:13][cH:14][cH:15]3)[O:10]2)[CH2:9][CH2:8]1>CC(C)O.[H][H].[Pd]>[O:1]=[C:2]1[CH2:3][C:4]2([CH2:5][CH2:6][NH:7][CH2:8][CH2:9]2)[O:10][c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]21\"}",
"molecule": {
"id": "x1wksq0vdjxv64k8xh0w4qs2",
"inchikey": "QHNDQKSXDVVXIB-UHFFFAOYSA-N",
"smiles": "O=C1CC2(CCNCC2)Oc2ccccc21"
},
"children": [
{
"id": "cmisc00by02l819ddzvj5ulem",
"routeId": "cmisc00bx02l119ddwqmzu6xa",
"moleculeId": "kvmkkgxrhcea5xi2ix1gasbt",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120245136A1;0198;1275254\",\"rsmi\":\"O=[C:4]1[CH2:5][CH2:6][N:7]([C:8](=[O:9])[O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[CH2:18][CH2:19]1.[O:1]=[C:2]([CH3:3])[c:26]1[c:21]([OH:20])[cH:22][cH:23][cH:24][cH:25]1>C1CCNC1.CCOC(C)=O.CO>[O:1]=[C:2]1[CH2:3][C:4]2([CH2:5][CH2:6][N:7]([C:8](=[O:9])[O:10][CH2:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[CH2:18][CH2:19]2)[O:20][c:21]2[cH:22][cH:23][cH:24][cH:25][c:26]21\"}",
"molecule": {
"id": "kvmkkgxrhcea5xi2ix1gasbt",
"inchikey": "AOOOWMISCJTQSP-UHFFFAOYSA-N",
"smiles": "O=C1CC2(CCN(C(=O)OCc3ccccc3)CC2)Oc2ccccc21"
},
"children": [
{
"id": "cmisc00bz02l919ddl9sq5uhy",
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"moleculeId": "kmuaeyzou13xrvpm1ehoqb7w",
"parentId": "cmisc00by02l819ddzvj5ulem",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "kmuaeyzou13xrvpm1ehoqb7w",
"inchikey": "JECYUBVRTQDVAT-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccccc1O"
},
"children": []
},
{
"id": "cmisc00bz02la19ddqd77yzpa",
"routeId": "cmisc00bx02l119ddwqmzu6xa",
"moleculeId": "kf21e403mclrty7mcuhzm758",
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"template": null,
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"molecule": {
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"inchikey": "VZOVOHRDLOYBJX-UHFFFAOYSA-N",
"smiles": "O=C1CCN(C(=O)OCc2ccccc2)CC1"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}