Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCOc1cccc(-c2c(C)n[nH]c2N)c1OC
InChiKey
INCROPYQYGOBPG-UHFFFAOYSA-N
Route Content Hash
2285ab96636b56f78fa49c3f1cb59d0fc8555b7216a60488213cdd53d27ae11b
Route Signature
bb0febe02dbb12adb45d6bd28a590d72b7f8d94242938ba74b48f3023f10545d
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00le03mt19dde34ljont",
"signature": "bb0febe02dbb12adb45d6bd28a590d72b7f8d94242938ba74b48f3023f10545d",
"contentHash": "2285ab96636b56f78fa49c3f1cb59d0fc8555b7216a60488213cdd53d27ae11b",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0da302hea8dd7ej6zj7h",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00442",
"moleculeId": "f2heg13ebkw1pw1uvhqrg4uf",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "f2heg13ebkw1pw1uvhqrg4uf",
"inchikey": "INCROPYQYGOBPG-UHFFFAOYSA-N",
"smiles": "COCCOc1cccc(-c2c(C)n[nH]c2N)c1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00lf03mu19dd4w5kmtf0",
"routeId": "cmisc00le03mt19dde34ljont",
"moleculeId": "f2heg13ebkw1pw1uvhqrg4uf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07872014B2;0366;1044660\",\"rsmi\":\"O=[C:16]([CH:11]([c:10]1[cH:9][cH:8][cH:7][c:6]([O:5][CH2:4][CH2:3][O:2][CH3:1])[c:18]1[O:19][CH3:20])[C:12]#[N:13])[CH3:17].[NH2:14][NH2:15]>CCO.Cl.Cl.O=C(O)O.[Na+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][cH:9][c:10](-[c:11]2[c:12]([NH2:13])[nH:14][n:15][c:16]2[CH3:17])[c:18]1[O:19][CH3:20]\"}",
"molecule": {
"id": "f2heg13ebkw1pw1uvhqrg4uf",
"inchikey": "INCROPYQYGOBPG-UHFFFAOYSA-N",
"smiles": "COCCOc1cccc(-c2c(C)n[nH]c2N)c1OC"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07872014B2;0365;1044659\",\"rsmi\":\"CCO[C:14]([CH3:15])=[O:16].[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][cH:9][c:10]([CH2:11][C:12]#[N:13])[c:17]1[O:18][CH3:19]>C1CCOC1>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][cH:9][c:10]([CH:11]([C:12]#[N:13])[C:14]([CH3:15])=[O:16])[c:17]1[O:18][CH3:19]\"}",
"molecule": {
"id": "j5owx942udomuzvmr4hf9mdm",
"inchikey": "IJVHNURIIDFPGJ-UHFFFAOYSA-N",
"smiles": "COCCOc1cccc(C(C#N)C(C)=O)c1OC"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "XEKOWRVHYACXOJ-UHFFFAOYSA-N",
"smiles": "CCOC(C)=O"
},
"children": []
},
{
"id": "cmisc00lf03my19dd1fgkj2pk",
"routeId": "cmisc00le03mt19dde34ljont",
"moleculeId": "kqe5bxhspaoi7q85f5tj0j6c",
"parentId": "cmisc00lf03mv19ddzm5ekoui",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07872014B2;0364;1044658\",\"rsmi\":\"Cl[CH2:11][c:10]1[cH:9][cH:8][cH:7][c:6]([O:5][CH2:4][CH2:3][O:2][CH3:1])[c:14]1[O:15][CH3:16].[CH:12]#[N:13]>CCOC(C)=O.CN(C)C=O.[K+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][cH:9][c:10]([CH2:11][C:12]#[N:13])[c:14]1[O:15][CH3:16]\"}",
"molecule": {
"id": "kqe5bxhspaoi7q85f5tj0j6c",
"inchikey": "CTBAEBFWWXLTEJ-UHFFFAOYSA-N",
"smiles": "COCCOc1cccc(CC#N)c1OC"
},
"children": [
{
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"molecule": {
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"smiles": "C#N"
},
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},
{
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"routeId": "cmisc00le03mt19dde34ljont",
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"parentId": "cmisc00lf03my19dd1fgkj2pk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07872014B2;0363;1044657\",\"rsmi\":\"O=S(Cl)[Cl:12].O[CH2:11][c:10]1[cH:9][cH:8][cH:7][c:6]([O:5][CH2:4][CH2:3][O:2][CH3:1])[c:13]1[O:14][CH3:15]>C1CCOC1.O.c1ccncc1>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][cH:9][c:10]([CH2:11][Cl:12])[c:13]1[O:14][CH3:15]\"}",
"molecule": {
"id": "bhom1shnsd7ivd0eyimgz5uu",
"inchikey": "YKCSTBXHUPWAMA-UHFFFAOYSA-N",
"smiles": "COCCOc1cccc(CCl)c1OC"
},
"children": [
{
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"routeId": "cmisc00le03mt19dde34ljont",
"moleculeId": "zh2v13jykqkftnywvjbhuipn",
"parentId": "cmisc00lg03n019ddye8dwcbn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07872014B2;0362;1044656\",\"rsmi\":\"CO[C:11]([c:10]1[cH:9][cH:8][cH:7][c:6]([O:5][CH2:4][CH2:3][O:2][CH3:1])[c:13]1[O:14][CH3:15])=[O:12]>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][cH:9][c:10]([CH2:11][OH:12])[c:13]1[O:14][CH3:15]\"}",
"molecule": {
"id": "zh2v13jykqkftnywvjbhuipn",
"inchikey": "YBTTVUQHBHKPIY-UHFFFAOYSA-N",
"smiles": "COCCOc1cccc(CO)c1OC"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07872014B2;0361;1044655\",\"rsmi\":\"Br[CH2:4][CH2:3][O:2][CH3:1].[OH:5][c:6]1[cH:7][cH:8][cH:9][c:10]([C:11](=[O:12])[O:13][CH3:14])[c:15]1[O:16][CH3:17]>CC#N.CCOC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][cH:9][c:10]([C:11](=[O:12])[O:13][CH3:14])[c:15]1[O:16][CH3:17]\"}",
"molecule": {
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"smiles": "COCCOc1cccc(C(=O)OC)c1OC"
},
"children": [
{
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"reactionHash": null,
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"molecule": {
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"inchikey": "NKRCBDHKPQKBBU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(O)c1OC"
},
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},
{
"id": "cmisc00lg03n519dd701novqp",
"routeId": "cmisc00le03mt19dde34ljont",
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"molecule": {
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"smiles": "COCCBr"
},
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}
]
}
]
},
{
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"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc00lg03n019ddye8dwcbn",
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"reactionHash": null,
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"molecule": {
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"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
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}
]
}
]
}
]
},
{
"id": "cmisc00lf03mw19dd24nehn6v",
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"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
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"reactionHash": null,
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"molecule": {
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"smiles": "NN"
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}
]
}
}