Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC#CCOc1cc(OC(C)C(C)(C)F)ncn1
InChiKey
DAZAJMSMKFDUHT-UHFFFAOYSA-N
Route Signature
bea3d98b47c0412cc6d6ed8c0b7a890c6760b61f1488092e2f174ab641f4cb43
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzzp019119dd97mmt6fm",
"signature": "bea3d98b47c0412cc6d6ed8c0b7a890c6760b61f1488092e2f174ab641f4cb43",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cwd00s4a8ddj1uepvgh",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-08353",
"moleculeId": "w9ge24fnpp0a5mickibya502",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "w9ge24fnpp0a5mickibya502",
"inchikey": "DAZAJMSMKFDUHT-UHFFFAOYSA-N",
"smiles": "CCC#CCOc1cc(OC(C)C(C)(C)F)ncn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzzp019219ddgkkjhud2",
"routeId": "cmisbzzzp019119dd97mmt6fm",
"moleculeId": "w9ge24fnpp0a5mickibya502",
"parentId": null,
"reactionStepId": "ah12b9sezwgcppzehjq815n3",
"isLeaf": false,
"molecule": {
"id": "w9ge24fnpp0a5mickibya502",
"inchikey": "DAZAJMSMKFDUHT-UHFFFAOYSA-N",
"smiles": "CCC#CCOc1cc(OC(C)C(C)(C)F)ncn1"
},
"reactionStep": {
"id": "ah12b9sezwgcppzehjq815n3",
"reactionHash": "47f85f7e64a3c00601eae97ed30b100a3ac4cffbba5944d34e3474246144efa8",
"template": null,
"metadata": "{\"ID\":\"US07223769B2;0223;788581\",\"rsmi\":\"CCN(CC)S(F)(F)[F:16].O[C:13]([CH:11]([O:10][c:9]1[cH:8][c:7]([O:6][CH2:5][C:4]#[C:3][CH2:2][CH3:1])[n:19][cH:18][n:17]1)[CH3:12])([CH3:14])[CH3:15]>ClC(Cl)Cl.O>[CH3:1][CH2:2][C:3]#[C:4][CH2:5][O:6][c:7]1[cH:8][c:9]([O:10][CH:11]([CH3:12])[C:13]([CH3:14])([CH3:15])[F:16])[n:17][cH:18][n:19]1\"}"
},
"children": [
{
"id": "cmisbzzzq019319dd2y88b02s",
"routeId": "cmisbzzzp019119dd97mmt6fm",
"moleculeId": "rznfimxo042h6zk96tzye17o",
"parentId": "cmisbzzzp019219ddgkkjhud2",
"reactionStepId": "e9jkp4mpbu9ns76cf2s3zxig",
"isLeaf": false,
"molecule": {
"id": "rznfimxo042h6zk96tzye17o",
"inchikey": "SWFLKRFSIFAEIY-UHFFFAOYSA-N",
"smiles": "CCC#CCOc1cc(OC(C)C(C)(C)O)ncn1"
},
"reactionStep": {
"id": "e9jkp4mpbu9ns76cf2s3zxig",
"reactionHash": "d6788b18eed26815cd5fde00cc0b6c3f958ffdc8171322d09e17aa2a5f7204e3",
"template": null,
"metadata": "{\"ID\":\"US07223769B2;0309;788613\",\"rsmi\":\"Cl[c:7]1[n:8][cH:9][n:10][c:11]([O:12][CH:13]([CH3:14])[C:15]([CH3:16])([CH3:17])[OH:18])[cH:19]1.[CH3:1][CH2:2][C:3]#[C:4][CH2:5][OH:6]>C1CCOC1.Cl.[HH].N.[Na+]>[CH3:1][CH2:2][C:3]#[C:4][CH2:5][O:6][c:7]1[n:8][cH:9][n:10][c:11]([O:12][CH:13]([CH3:14])[C:15]([CH3:16])([CH3:17])[OH:18])[cH:19]1\"}"
},
"children": [
{
"id": "cmisbzzzq019519dd1imqu8vm",
"routeId": "cmisbzzzp019119dd97mmt6fm",
"moleculeId": "kz4xwmnurkwfbtqcaxvdgfnj",
"parentId": "cmisbzzzq019319dd2y88b02s",
"reactionStepId": "f3chvach0xq998gpqkqyek2r",
"isLeaf": false,
"molecule": {
"id": "kz4xwmnurkwfbtqcaxvdgfnj",
"inchikey": "LRBQYALBLDOOKM-UHFFFAOYSA-N",
"smiles": "CC(Oc1cc(Cl)ncn1)C(C)(C)O"
},
"reactionStep": {
"id": "f3chvach0xq998gpqkqyek2r",
"reactionHash": "5960e744de2ddeeb6eb6704453a017d412a429f9fa16e96b08ed3f567b8cbe22",
"template": null,
"metadata": "{\"ID\":\"US07223769B2;0306;788612\",\"rsmi\":\"Cl[c:4]1[cH:5][c:6]([Cl:7])[n:8][cH:9][n:10]1.[CH3:1][CH:2]([OH:3])[C:11]([CH3:12])([CH3:13])[OH:14]>C1CCOC1.Cl.[HH].N.[Na+]>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([Cl:7])[n:8][cH:9][n:10]1)[C:11]([CH3:12])([CH3:13])[OH:14]\"}"
},
"children": [
{
"id": "cmisbzzzq019719ddrzgwo9el",
"routeId": "cmisbzzzp019119dd97mmt6fm",
"moleculeId": "imwa00djdxs359ms03j6np5z",
"parentId": "cmisbzzzq019519dd1imqu8vm",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "imwa00djdxs359ms03j6np5z",
"inchikey": "IDEOPBXRUBNYBN-UHFFFAOYSA-N",
"smiles": "CC(O)C(C)(C)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzzq019819ddoxvanyvd",
"routeId": "cmisbzzzp019119dd97mmt6fm",
"moleculeId": "to5sx768pp3sczzx8u41jlxn",
"parentId": "cmisbzzzq019519dd1imqu8vm",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "to5sx768pp3sczzx8u41jlxn",
"inchikey": "XJPZKYIHCLDXST-UHFFFAOYSA-N",
"smiles": "Clc1cc(Cl)ncn1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzzzq019619ddxvovlsad",
"routeId": "cmisbzzzp019119dd97mmt6fm",
"moleculeId": "nof8i0elmzotg5o7bfghmcaa",
"parentId": "cmisbzzzq019319dd2y88b02s",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "nof8i0elmzotg5o7bfghmcaa",
"inchikey": "WLPYSOCRPHTIDZ-UHFFFAOYSA-N",
"smiles": "CCC#CCO"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzzzq019419ddddp1szoq",
"routeId": "cmisbzzzp019119dd97mmt6fm",
"moleculeId": "l94qp80fst2wduzxed16aj3q",
"parentId": "cmisbzzzp019219ddgkkjhud2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "l94qp80fst2wduzxed16aj3q",
"inchikey": "CSJLBAMHHLJAAS-UHFFFAOYSA-N",
"smiles": "CCN(CC)S(F)(F)F"
},
"reactionStep": null,
"children": []
}
]
}
}