Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(COC)n1cc(-c2ccc(S(N)(=O)=O)cc2)c2c(=O)[nH]ccc21
InChiKey
LNNPRIUKNJRPRH-UHFFFAOYSA-N
Route Content Hash
ce9a70d9be98fcb10fe2b527e3af09ca0b9669669c19d30583310a5118b060d0
Route Signature
5509895d9feafab25dc57b27f0821bcb8568e3ec951e5e01b8c7033f58501f70
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": "cmisc0ab701je7qddsr1jgmda",
"signature": "5509895d9feafab25dc57b27f0821bcb8568e3ec951e5e01b8c7033f58501f70",
"contentHash": "ce9a70d9be98fcb10fe2b527e3af09ca0b9669669c19d30583310a5118b060d0",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0ab701jd7qddg15c82qh",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03291",
"moleculeId": "gopjfc19ayvdy8kyfgojoo23",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "gopjfc19ayvdy8kyfgojoo23",
"inchikey": "LNNPRIUKNJRPRH-UHFFFAOYSA-N",
"smiles": "CCC(COC)n1cc(-c2ccc(S(N)(=O)=O)cc2)c2c(=O)[nH]ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ab701jf7qdd9rr8x1hc",
"routeId": "cmisc0ab701je7qddsr1jgmda",
"moleculeId": "gopjfc19ayvdy8kyfgojoo23",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09371320B2;1214;1775554\",\"rsmi\":\"C[O:26][c:25]1[c:20]2[c:9](-[c:10]3[cH:11][cH:12][c:13]([S:14]([NH2:15])(=[O:16])=[O:17])[cH:18][cH:19]3)[cH:8][n:7]([CH:3]([CH2:2][CH3:1])[CH2:4][O:5][CH3:6])[c:21]2[cH:22][cH:23][n:24]1>CC#N.C[Si](C)(C)Cl.O=C(O)O.I.[Na+].[Na+]>[CH3:1][CH2:2][CH:3]([CH2:4][O:5][CH3:6])[n:7]1[cH:8][c:9](-[c:10]2[cH:11][cH:12][c:13]([S:14]([NH2:15])(=[O:16])=[O:17])[cH:18][cH:19]2)[c:20]2[c:21]1[cH:22][cH:23][nH:24][c:25]2=[O:26]\"}",
"molecule": {
"id": "gopjfc19ayvdy8kyfgojoo23",
"inchikey": "LNNPRIUKNJRPRH-UHFFFAOYSA-N",
"smiles": "CCC(COC)n1cc(-c2ccc(S(N)(=O)=O)cc2)c2c(=O)[nH]ccc21"
},
"children": [
{
"id": "cmisc0ab801jg7qdds5lj01zf",
"routeId": "cmisc0ab701je7qddsr1jgmda",
"moleculeId": "z92gdi6nr8kvf2xdcg76fczw",
"parentId": "cmisc0ab701jf7qdd9rr8x1hc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09371320B2;1211;1775553\",\"rsmi\":\"CC1(C)OB([c:10]2[cH:11][cH:12][c:13]([S:14]([NH2:15])(=[O:16])=[O:17])[cH:18][cH:19]2)OC1(C)C.I[c:9]1[cH:8][n:7]([CH:3]([CH2:2][CH3:1])[CH2:4][O:5][CH3:6])[c:21]2[c:20]1[c:25]([O:26][CH3:27])[n:24][cH:23][cH:22]2>CN(C)C=O.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][CH:3]([CH2:4][O:5][CH3:6])[n:7]1[cH:8][c:9](-[c:10]2[cH:11][cH:12][c:13]([S:14]([NH2:15])(=[O:16])=[O:17])[cH:18][cH:19]2)[c:20]2[c:21]1[cH:22][cH:23][n:24][c:25]2[O:26][CH3:27]\"}",
"molecule": {
"id": "z92gdi6nr8kvf2xdcg76fczw",
"inchikey": "XUASQHLOUYWEQV-UHFFFAOYSA-N",
"smiles": "CCC(COC)n1cc(-c2ccc(S(N)(=O)=O)cc2)c2c(OC)nccc21"
},
"children": [
{
"id": "cmisc0ab801jh7qddk11vpkg8",
"routeId": "cmisc0ab701je7qddsr1jgmda",
"moleculeId": "fm9pi5tsad1kj0jtjlbp2flv",
"parentId": "cmisc0ab801jg7qdds5lj01zf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fm9pi5tsad1kj0jtjlbp2flv",
"inchikey": "XDDLLUBKOZYOMY-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(S(N)(=O)=O)cc2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc0ab801ji7qdd4lapykrp",
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"moleculeId": "w09ela2tao1w80n0j5vgn9g9",
"parentId": "cmisc0ab801jg7qdds5lj01zf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09371320B2;1208;1775552\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH:3]([CH2:2][CH3:1])[CH2:4][O:5][CH3:6])cc1.[nH:7]1[cH:8][c:9]([I:10])[c:11]2[c:12]1[cH:13][cH:14][n:15][c:16]2[O:17][CH3:18]>CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][CH:3]([CH2:4][O:5][CH3:6])[n:7]1[cH:8][c:9]([I:10])[c:11]2[c:12]1[cH:13][cH:14][n:15][c:16]2[O:17][CH3:18]\"}",
"molecule": {
"id": "w09ela2tao1w80n0j5vgn9g9",
"inchikey": "UAEYCZCPRABWHE-UHFFFAOYSA-N",
"smiles": "CCC(COC)n1cc(I)c2c(OC)nccc21"
},
"children": [
{
"id": "cmisc0ab801jj7qddcww9gjls",
"routeId": "cmisc0ab701je7qddsr1jgmda",
"moleculeId": "urc77znl14elbng4y87vzrx7",
"parentId": "cmisc0ab801ji7qdd4lapykrp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09371320B2;1206;1775551\",\"rsmi\":\"Cl[S:8](=[O:9])(=[O:10])[c:11]1[cH:12][cH:13][c:14]([CH3:15])[cH:16][cH:17]1.[CH3:1][CH2:2][CH:3]([CH2:4][O:5][CH3:6])[OH:7]>c1ccncc1>[CH3:1][CH2:2][CH:3]([CH2:4][O:5][CH3:6])[O:7][S:8](=[O:9])(=[O:10])[c:11]1[cH:12][cH:13][c:14]([CH3:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "urc77znl14elbng4y87vzrx7",
"inchikey": "XJYTYIZATOFHGY-UHFFFAOYSA-N",
"smiles": "CCC(COC)OS(=O)(=O)c1ccc(C)cc1"
},
"children": [
{
"id": "cmisc0ab801jl7qddydweh5ii",
"routeId": "cmisc0ab701je7qddsr1jgmda",
"moleculeId": "ks9lqkqtomvusie2h8bwk4em",
"parentId": "cmisc0ab801jj7qddcww9gjls",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "CSZZMFWKAQEMPB-UHFFFAOYSA-N",
"smiles": "CCC(O)COC"
},
"children": []
},
{
"id": "cmisc0ab801jm7qddyv2tzftk",
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"moleculeId": "s7gwgfkxy5fx0fhiv5o2l85y",
"parentId": "cmisc0ab801jj7qddcww9gjls",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s7gwgfkxy5fx0fhiv5o2l85y",
"inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
},
"children": []
}
]
},
{
"id": "cmisc0ab801jk7qddv4j2l6df",
"routeId": "cmisc0ab701je7qddsr1jgmda",
"moleculeId": "klzbb7uw7nqevi5heqmmtgx4",
"parentId": "cmisc0ab801ji7qdd4lapykrp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "klzbb7uw7nqevi5heqmmtgx4",
"inchikey": "NZKCGQUPTQGGET-UHFFFAOYSA-N",
"smiles": "COc1nccc2[nH]cc(I)c12"
},
"children": []
}
]
}
]
}
]
}
}