Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(Br)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChiKey
SIYCXZXUVWGSLC-UHFFFAOYSA-N
Route Content Hash
58af8d615d9c3264dd6309a48b981d40427ed671bdf2371be31d8cb39546569a
Route Signature
0f92f1004a6da509e681cac3359f9e0a3db22f90fdbfc35752648de6f9c25338
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0af601yj7qddz31e7xaf",
"signature": "0f92f1004a6da509e681cac3359f9e0a3db22f90fdbfc35752648de6f9c25338",
"contentHash": "58af8d615d9c3264dd6309a48b981d40427ed671bdf2371be31d8cb39546569a",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0af601yi7qdd9ttw8dfp",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02519",
"moleculeId": "mx19zydt2xdi04ywhp2tqreg",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mx19zydt2xdi04ywhp2tqreg",
"inchikey": "SIYCXZXUVWGSLC-UHFFFAOYSA-N",
"smiles": "CC(Br)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0af701yk7qdd0z532r75",
"routeId": "cmisc0af601yj7qddz31e7xaf",
"moleculeId": "mx19zydt2xdi04ywhp2tqreg",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020169159A1;0129;46682\",\"rsmi\":\"Br[Br:3].[CH3:1][CH2:2][c:4]1[n:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[c:12](=[O:13])[n:14]1-[c:15]1[cH:16][cH:17][c:18]([F:19])[cH:20][cH:21]1>CC(=O)O.CC(=O)O.CCCCCC.CCOC(C)=O.O.[Na+]>[CH3:1][CH:2]([Br:3])[c:4]1[n:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[c:12](=[O:13])[n:14]1-[c:15]1[cH:16][cH:17][c:18]([F:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "mx19zydt2xdi04ywhp2tqreg",
"inchikey": "SIYCXZXUVWGSLC-UHFFFAOYSA-N",
"smiles": "CC(Br)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1"
},
"children": [
{
"id": "cmisc0af701yl7qdds9ypj17b",
"routeId": "cmisc0af601yj7qddz31e7xaf",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc0af701yk7qdd0z532r75",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc0af701ym7qddii7f9jgd",
"routeId": "cmisc0af601yj7qddz31e7xaf",
"moleculeId": "k1jcmlzfucyw85fijjdwvlj1",
"parentId": "cmisc0af701yk7qdd0z532r75",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020169159A1;0127;46681\",\"rsmi\":\"[NH2:13][c:14]1[cH:15][cH:16][c:17]([F:18])[cH:19][cH:20]1.o1[c:3]([CH2:2][CH3:1])[n:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[c:11]1=[O:12]>CC(C)=O.CCCCCC.Cl.ClC(Cl)Cl.O.[Na+].O>[CH3:1][CH2:2][c:3]1[n:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[c:11](=[O:12])[n:13]1-[c:14]1[cH:15][cH:16][c:17]([F:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "k1jcmlzfucyw85fijjdwvlj1",
"inchikey": "BODVTRLJJYPOGG-UHFFFAOYSA-N",
"smiles": "CCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1"
},
"children": [
{
"id": "cmisc0af701yn7qdd5yc9ubfi",
"routeId": "cmisc0af601yj7qddz31e7xaf",
"moleculeId": "a2cpc1w22dikusqkwsr8bdxx",
"parentId": "cmisc0af701ym7qddii7f9jgd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020169159A1;0125;46680\",\"rsmi\":\"O[C:11]([c:6]1[c:5]([NH:4][C:3]([CH2:2][CH3:1])=[O:13])[cH:10][cH:9][cH:8][cH:7]1)=[O:12]>CC(=O)OC(C)=O>[CH3:1][CH2:2][c:3]1[n:4][c:5]2[c:6]([cH:7][cH:8][cH:9][cH:10]2)[c:11](=[O:12])[o:13]1\"}",
"molecule": {
"id": "a2cpc1w22dikusqkwsr8bdxx",
"inchikey": "FSLNYVWFIGYFSY-UHFFFAOYSA-N",
"smiles": "CCc1nc2ccccc2c(=O)o1"
},
"children": [
{
"id": "cmisc0af701yp7qdd9tq1hcyd",
"routeId": "cmisc0af601yj7qddz31e7xaf",
"moleculeId": "y93l1yyot5y5t646123q3fg2",
"parentId": "cmisc0af701yn7qdd5yc9ubfi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020169159A1;0123;46679\",\"rsmi\":\"Cl[C:3]([CH2:2][CH3:1])=[O:4].[NH2:5][c:6]1[c:7]([C:8](=[O:9])[OH:10])[cH:11][cH:12][cH:13][cH:14]1>CN(C)C=O.CN(C)C=O.O.O>[CH3:1][CH2:2][C:3](=[O:4])[NH:5][c:6]1[c:7]([C:8](=[O:9])[OH:10])[cH:11][cH:12][cH:13][cH:14]1\"}",
"molecule": {
"id": "y93l1yyot5y5t646123q3fg2",
"inchikey": "CZERPPGRNIIZJK-UHFFFAOYSA-N",
"smiles": "CCC(=O)Nc1ccccc1C(=O)O"
},
"children": [
{
"id": "cmisc0af701yq7qddfgij8tup",
"routeId": "cmisc0af601yj7qddz31e7xaf",
"moleculeId": "n8tlc2fta7kfssz5h3hsvil8",
"parentId": "cmisc0af701yp7qdd9tq1hcyd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n8tlc2fta7kfssz5h3hsvil8",
"inchikey": "RZWZRACFZGVKFM-UHFFFAOYSA-N",
"smiles": "CCC(=O)Cl"
},
"children": []
},
{
"id": "cmisc0af801yr7qddobqavzez",
"routeId": "cmisc0af601yj7qddz31e7xaf",
"moleculeId": "i3y07bon00rtc6atcwfg9i6g",
"parentId": "cmisc0af701yp7qdd9tq1hcyd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3y07bon00rtc6atcwfg9i6g",
"inchikey": "RWZYAGGXGHYGMB-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1C(=O)O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0af701yo7qddcmjljo1z",
"routeId": "cmisc0af601yj7qddz31e7xaf",
"moleculeId": "dp9q6r701wmuy3d8wt9vm0fj",
"parentId": "cmisc0af701ym7qddii7f9jgd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dp9q6r701wmuy3d8wt9vm0fj",
"inchikey": "KRZCOLNOCZKSDF-UHFFFAOYSA-N",
"smiles": "Nc1ccc(F)cc1"
},
"children": []
}
]
}
]
}
}