Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cccc(-n2nnn(C)c2=O)c1COc1cc(-c2ccccc2Cl)nn1C
InChiKey
MHEZBAFPSDAUBM-UHFFFAOYSA-N
Route Content Hash
068b67cf6a302966bbc5ebc4fb50b5cd139cd310c5a63b0b18348de6a87bc0f1
Route Signature
8d026669ce6acf40ae51fe1eb94c798dd0482d66255ef87cd9040aa1b6adfe87
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07j9002s5iddnu68ak8r",
"signature": "8d026669ce6acf40ae51fe1eb94c798dd0482d66255ef87cd9040aa1b6adfe87",
"contentHash": "068b67cf6a302966bbc5ebc4fb50b5cd139cd310c5a63b0b18348de6a87bc0f1",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07j9002r5iddf9px61n7",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08416",
"moleculeId": "haj84o6mc8mibp7ylayc7wca",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "haj84o6mc8mibp7ylayc7wca",
"inchikey": "MHEZBAFPSDAUBM-UHFFFAOYSA-N",
"smiles": "COc1cccc(-n2nnn(C)c2=O)c1COc1cc(-c2ccccc2Cl)nn1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07ja002t5iddmuub3358",
"routeId": "cmisc07j9002s5iddnu68ak8r",
"moleculeId": "haj84o6mc8mibp7ylayc7wca",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160270399A1;0365;1934509\",\"rsmi\":\"Br[CH2:16][c:15]1[c:3]([O:2][CH3:1])[cH:4][cH:5][cH:6][c:7]1-[n:8]1[n:9][n:10][n:11]([CH3:12])[c:13]1=[O:14].[OH:17][c:18]1[cH:19][c:20](-[c:21]2[c:22]([Cl:23])[cH:24][cH:25][cH:26][cH:27]2)[n:28][n:29]1[CH3:30]>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[n:8]2[n:9][n:10][n:11]([CH3:12])[c:13]2=[O:14])[c:15]1[CH2:16][O:17][c:18]1[cH:19][c:20](-[c:21]2[c:22]([Cl:23])[cH:24][cH:25][cH:26][cH:27]2)[n:28][n:29]1[CH3:30]\"}",
"molecule": {
"id": "haj84o6mc8mibp7ylayc7wca",
"inchikey": "MHEZBAFPSDAUBM-UHFFFAOYSA-N",
"smiles": "COc1cccc(-n2nnn(C)c2=O)c1COc1cc(-c2ccccc2Cl)nn1C"
},
"children": [
{
"id": "cmisc07ja002u5iddz2g6ksf7",
"routeId": "cmisc07j9002s5iddnu68ak8r",
"moleculeId": "dr70gxrosxyaia2qv69tuhde",
"parentId": "cmisc07ja002t5iddmuub3358",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160270399A1;0441;1934527\",\"rsmi\":\"O=C1CCC(=O)N1[Br:17].[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[n:8]2[n:9][n:10][n:11]([CH3:12])[c:13]2=[O:14])[c:15]1[CH3:16]>Clc1ccccc1.N#CC1(N=NC2(C#N)CCCCC2)CCCCC1.O>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[n:8]2[n:9][n:10][n:11]([CH3:12])[c:13]2=[O:14])[c:15]1[CH2:16][Br:17]\"}",
"molecule": {
"id": "dr70gxrosxyaia2qv69tuhde",
"inchikey": "GDJHPRSIBJEAKX-UHFFFAOYSA-N",
"smiles": "COc1cccc(-n2nnn(C)c2=O)c1CBr"
},
"children": [
{
"id": "cmisc07ja002w5iddxstmze6z",
"routeId": "cmisc07j9002s5iddnu68ak8r",
"moleculeId": "dlf7o5bio3jmy7qb3w060zud",
"parentId": "cmisc07ja002u5iddz2g6ksf7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dlf7o5bio3jmy7qb3w060zud",
"inchikey": "XIIZKNTZXVIJDJ-UHFFFAOYSA-N",
"smiles": "COc1cccc(-n2nnn(C)c2=O)c1C"
},
"children": []
},
{
"id": "cmisc07ja002x5iddmz0doss1",
"routeId": "cmisc07j9002s5iddnu68ak8r",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc07ja002u5iddz2g6ksf7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
},
{
"id": "cmisc07ja002v5idddfaj3dnn",
"routeId": "cmisc07j9002s5iddnu68ak8r",
"moleculeId": "gwjldp0bc0atxwvwlaubdtrs",
"parentId": "cmisc07ja002t5iddmuub3358",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160270399A1;0471;1934542\",\"rsmi\":\"CCO[C:13]([CH2:12][C:4](=O)[c:5]1[c:6]([Cl:7])[cH:8][cH:9][cH:10][cH:11]1)=[O:14].[CH3:1][NH:2][NH2:3]>CCO>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[c:6]([Cl:7])[cH:8][cH:9][cH:10][cH:11]2)[cH:12][c:13]1[OH:14]\"}",
"molecule": {
"id": "gwjldp0bc0atxwvwlaubdtrs",
"inchikey": "RXMDPSJGIZQYHY-UHFFFAOYSA-N",
"smiles": "Cn1nc(-c2ccccc2Cl)cc1O"
},
"children": [
{
"id": "cmisc07jb002y5iddtoyqs5d3",
"routeId": "cmisc07j9002s5iddnu68ak8r",
"moleculeId": "psi11tokvf79gpa9vakayjfn",
"parentId": "cmisc07ja002v5idddfaj3dnn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "psi11tokvf79gpa9vakayjfn",
"inchikey": "DLFBNTUSDQSFOF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)c1ccccc1Cl"
},
"children": []
},
{
"id": "cmisc07jb002z5iddd5supooy",
"routeId": "cmisc07j9002s5iddnu68ak8r",
"moleculeId": "qtcui3953yb5qzjseugjtwys",
"parentId": "cmisc07ja002v5idddfaj3dnn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qtcui3953yb5qzjseugjtwys",
"inchikey": "HDZGCSFEDULWCS-UHFFFAOYSA-N",
"smiles": "CNN"
},
"children": []
}
]
}
]
}
}