Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=Cc1c[nH]c2cc(Cl)c(-c3ccc(C4(CO)CCC4)cc3)cc12
InChiKey
ZFJIQNSWLDNSCM-UHFFFAOYSA-N
Route Content Hash
4716f0d55659c0d217d95eeb24bb0f069e205efdbed67c73f750f97c08844191
Route Signature
f711b3f04dbd2abfd2856f14305bea4dd2b2c8258ad1d39fb1af187b0b782cf2
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fot007bboddau6cxqfi",
"signature": "0b6763b69e064b52481bb48e381a4e223bae5a8ea6bbc5fa4deefa6f1d67270f",
"contentHash": "b818e65142e18a9ee862ee868f90e190c5c9dc22eb162b7ce784e7963d93dd85",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0fos0078boddvstvh5ig",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-07815",
"moleculeId": "eyvho0rbuy73751myueq9uy8",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "eyvho0rbuy73751myueq9uy8",
"inchikey": "ZFJIQNSWLDNSCM-UHFFFAOYSA-N",
"smiles": "O=Cc1c[nH]c2cc(Cl)c(-c3ccc(C4(CO)CCC4)cc3)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0fot007cbodd048e38ih",
"routeId": "cmisc0fot007bboddau6cxqfi",
"moleculeId": "eyvho0rbuy73751myueq9uy8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150038484A1;1023;1649394\",\"rsmi\":\"Br[c:11]1[cH:12][cH:13][c:14]([C:15]2([CH2:16][OH:17])[CH2:18][CH2:19][CH2:20]2)[cH:21][cH:22]1.CC1(C)COB([c:10]2[c:8]([Cl:9])[cH:7][c:6]3[nH:5][cH:4][cH:3][c:24]3[cH:23]2)OC1.CN(C)[CH:2]=[O:1]>C1COCCO1.Cl[Pd]Cl.O=C(O)O.[Fe+2].[K+].[K+]>[O:1]=[CH:2][c:3]1[cH:4][nH:5][c:6]2[cH:7][c:8]([Cl:9])[c:10](-[c:11]3[cH:12][cH:13][c:14]([C:15]4([CH2:16][OH:17])[CH2:18][CH2:19][CH2:20]4)[cH:21][cH:22]3)[cH:23][c:24]12\"}",
"molecule": {
"id": "eyvho0rbuy73751myueq9uy8",
"inchikey": "ZFJIQNSWLDNSCM-UHFFFAOYSA-N",
"smiles": "O=Cc1c[nH]c2cc(Cl)c(-c3ccc(C4(CO)CCC4)cc3)cc12"
},
"children": [
{
"id": "cmisc0fou007dbodd5mtdsjb7",
"routeId": "cmisc0fot007bboddau6cxqfi",
"moleculeId": "somzy1ebk0l5cv3aqd5unh0p",
"parentId": "cmisc0fot007cbodd048e38ih",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150038484A1;1013;1649387\",\"rsmi\":\"Br[c:7]1[c:8]([Cl:9])[cH:10][c:11]2[nH:12][cH:13][cH:14][c:15]2[cH:16]1.CC1(C)COB([B:6]2[O:5][CH2:4][C:2]([CH3:1])([CH3:3])[CH2:18][O:17]2)OC1>CC(=O)O.CS(C)=O.[K+]>[CH3:1][C:2]1([CH3:3])[CH2:4][O:5][B:6]([c:7]2[c:8]([Cl:9])[cH:10][c:11]3[nH:12][cH:13][cH:14][c:15]3[cH:16]2)[O:17][CH2:18]1\"}",
"molecule": {
"id": "somzy1ebk0l5cv3aqd5unh0p",
"inchikey": "GVGCSICVOXCUAF-UHFFFAOYSA-N",
"smiles": "CC1(C)COB(c2cc3cc[nH]c3cc2Cl)OC1"
},
"children": [
{
"id": "cmisc0fou007gboddk1p6wgnt",
"routeId": "cmisc0fot007bboddau6cxqfi",
"moleculeId": "z91artcfk1nvje41uudiotnw",
"parentId": "cmisc0fou007dbodd5mtdsjb7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z91artcfk1nvje41uudiotnw",
"inchikey": "MDNDJMCSXOXBFZ-UHFFFAOYSA-N",
"smiles": "CC1(C)COB(B2OCC(C)(C)CO2)OC1"
},
"children": []
},
{
"id": "cmisc0fou007hboddqod5kzp1",
"routeId": "cmisc0fot007bboddau6cxqfi",
"moleculeId": "sjn708tq2s8wkdflm02hvwcl",
"parentId": "cmisc0fou007dbodd5mtdsjb7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sjn708tq2s8wkdflm02hvwcl",
"inchikey": "SMZUROGBNBCCPT-UHFFFAOYSA-N",
"smiles": "Clc1cc2[nH]ccc2cc1Br"
},
"children": []
}
]
},
{
"id": "cmisc0fou007eboddhzjkdxyr",
"routeId": "cmisc0fot007bboddau6cxqfi",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc0fot007cbodd048e38ih",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisc0fou007fboddzfy2g73h",
"routeId": "cmisc0fot007bboddau6cxqfi",
"moleculeId": "drqjr2tr2kf37pdlh201n5bh",
"parentId": "cmisc0fot007cbodd048e38ih",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "drqjr2tr2kf37pdlh201n5bh",
"inchikey": "QOVXGMUWKJOYQF-UHFFFAOYSA-N",
"smiles": "OCC1(c2ccc(Br)cc2)CCC1"
},
"children": []
}
]
}
}