Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)N1CCC(Nc2ccc(C(=O)c3cc(F)ccc3OC)c(N)n2)CC1
InChiKey
KYFAAOVLNOPYHQ-UHFFFAOYSA-N
Route Content Hash
65f4d8663ff166e177c6503eb5d0484e615d4b452e8697965d5807a15d4d578a
Route Signature
3bdd9e8802589e365b188be100f11510f6e5f9ed435a2f45854f9e05c31a4903
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzw300vl19ddmgmx6rx2",
"signature": "3bdd9e8802589e365b188be100f11510f6e5f9ed435a2f45854f9e05c31a4903",
"contentHash": "65f4d8663ff166e177c6503eb5d0484e615d4b452e8697965d5807a15d4d578a",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cuc00kca8dd46zo4tmn",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06357",
"moleculeId": "pe69qi0a5iqfsqmtb75erwxq",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pe69qi0a5iqfsqmtb75erwxq",
"inchikey": "KYFAAOVLNOPYHQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(Nc2ccc(C(=O)c3cc(F)ccc3OC)c(N)n2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzw400vm19ddhs1cet55",
"routeId": "cmisbzzw300vl19ddmgmx6rx2",
"moleculeId": "pe69qi0a5iqfsqmtb75erwxq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07423051B2;0324;854932\",\"rsmi\":\"Cl[c:11]1[n:12][c:13]([NH2:14])[c:15]([C:16](=[O:17])[c:18]2[c:19]([O:20][CH3:21])[cH:22][cH:23][c:24]([F:25])[cH:26]2)[cH:27][cH:28]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([NH2:10])[CH2:29][CH2:30]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([NH:10][c:11]2[n:12][c:13]([NH2:14])[c:15]([C:16](=[O:17])[c:18]3[c:19]([O:20][CH3:21])[cH:22][cH:23][c:24]([F:25])[cH:26]3)[cH:27][cH:28]2)[CH2:29][CH2:30]1\"}",
"molecule": {
"id": "pe69qi0a5iqfsqmtb75erwxq",
"inchikey": "KYFAAOVLNOPYHQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(Nc2ccc(C(=O)c3cc(F)ccc3OC)c(N)n2)CC1"
},
"children": [
{
"id": "cmisbzzw400vn19dd2qgbyzfv",
"routeId": "cmisbzzw300vl19ddmgmx6rx2",
"moleculeId": "f0rwdhpkvbheev6aduirbs0m",
"parentId": "cmisbzzw400vm19ddhs1cet55",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f0rwdhpkvbheev6aduirbs0m",
"inchikey": "GQQQULCEHJQUJT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(N)CC1"
},
"children": []
},
{
"id": "cmisbzzw400vo19dduoro7ns0",
"routeId": "cmisbzzw300vl19ddmgmx6rx2",
"moleculeId": "n7fulnw7k61ewyzhdsupfuyx",
"parentId": "cmisbzzw400vm19ddhs1cet55",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07423051B2;0322;854931\",\"rsmi\":\"Br[c:4]1[c:3]([O:2][CH3:1])[cH:19][cH:18][c:16]([F:17])[cH:15]1.CON(C)[C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([Cl:11])[n:12][c:13]1[NH2:14]>>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[c:7]2[cH:8][cH:9][c:10]([Cl:11])[n:12][c:13]2[NH2:14])[cH:15][c:16]([F:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "n7fulnw7k61ewyzhdsupfuyx",
"inchikey": "BHLVQEBFILYRGX-UHFFFAOYSA-N",
"smiles": "COc1ccc(F)cc1C(=O)c1ccc(Cl)nc1N"
},
"children": [
{
"id": "cmisbzzw400vp19ddwndaeo8z",
"routeId": "cmisbzzw300vl19ddmgmx6rx2",
"moleculeId": "cqqlmpdhy5b78hhffe79cln7",
"parentId": "cmisbzzw400vo19dduoro7ns0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07423051B2;0286;854912\",\"rsmi\":\"O[C:5](=[O:6])[c:7]1[c:8]([NH2:9])[n:10][c:11]([Cl:12])[cH:13][cH:14]1.[CH3:1][O:2][NH:3][CH3:4]>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.Cl.F[PH](F)(F)(F)(F)F.O.O.On1nnc2ccccc21>[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[c:7]1[c:8]([NH2:9])[n:10][c:11]([Cl:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "cqqlmpdhy5b78hhffe79cln7",
"inchikey": "KREOFLNNMJWMPU-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)c1ccc(Cl)nc1N"
},
"children": [
{
"id": "cmisbzzw400vr19ddj16qvcsa",
"routeId": "cmisbzzw300vl19ddmgmx6rx2",
"moleculeId": "dk2sl6ibnebitzqnh68xhjp8",
"parentId": "cmisbzzw400vp19ddwndaeo8z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dk2sl6ibnebitzqnh68xhjp8",
"inchikey": "KRKPYFLIYNGWTE-UHFFFAOYSA-N",
"smiles": "CNOC"
},
"children": []
},
{
"id": "cmisbzzw400vs19ddx8epot3u",
"routeId": "cmisbzzw300vl19ddmgmx6rx2",
"moleculeId": "in7ritz7ho1r6194oq0ey7ui",
"parentId": "cmisbzzw400vp19ddwndaeo8z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "in7ritz7ho1r6194oq0ey7ui",
"inchikey": "INERBKPRIWEQRQ-UHFFFAOYSA-N",
"smiles": "Nc1nc(Cl)ccc1C(=O)O"
},
"children": []
}
]
},
{
"id": "cmisbzzw400vq19ddamm2ru04",
"routeId": "cmisbzzw300vl19ddmgmx6rx2",
"moleculeId": "tk8pgdep44w4l28ev6ogvl1n",
"parentId": "cmisbzzw400vo19dduoro7ns0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tk8pgdep44w4l28ev6ogvl1n",
"inchikey": "JIQXVIJARQLCOY-UHFFFAOYSA-N",
"smiles": "COc1ccc(F)cc1Br"
},
"children": []
}
]
}
]
}
}