Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1cc2c(C(F)(F)F)ccc(OCCCl)c2n1C
InChiKey
LNCDBWUAHLYIAU-UHFFFAOYSA-N
Route Content Hash
cf0e1a5ed5ea2789c4b0dab63c16aff46a1fcf7aec258e6c11142bced9df1e90
Route Signature
4ec88bfd1e50ab6489e0bda66867adcc005d5ce432d84aff8bade70da516c307
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ajj02ei7qddzqzhl4o1",
"signature": "4ec88bfd1e50ab6489e0bda66867adcc005d5ce432d84aff8bade70da516c307",
"contentHash": "cf0e1a5ed5ea2789c4b0dab63c16aff46a1fcf7aec258e6c11142bced9df1e90",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ajj02eh7qddb16morsj",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01779",
"moleculeId": "igd2rk4ee33onqqkxec2a974",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "igd2rk4ee33onqqkxec2a974",
"inchikey": "LNCDBWUAHLYIAU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2c(C(F)(F)F)ccc(OCCCl)c2n1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ajk02ej7qddg9qe6r60",
"routeId": "cmisc0ajj02ei7qddzqzhl4o1",
"moleculeId": "igd2rk4ee33onqqkxec2a974",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06169107A;;497152\",\"rsmi\":\"Br[CH2:18][CH2:19][Cl:20].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15][c:16]([OH:17])[c:21]2[n:22]1[CH3:23]>CN(C)C=O.O=C(O)O.Cl.I.[K+].[K+].[K+].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15][c:16]([O:17][CH2:18][CH2:19][Cl:20])[c:21]2[n:22]1[CH3:23]\"}",
"molecule": {
"id": "igd2rk4ee33onqqkxec2a974",
"inchikey": "LNCDBWUAHLYIAU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2c(C(F)(F)F)ccc(OCCCl)c2n1C"
},
"children": [
{
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"moleculeId": "pp82okfxd8xgmpn3hivjklq0",
"parentId": "cmisc0ajk02ej7qddg9qe6r60",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06169107A;;497091\",\"rsmi\":\"c1ccc(C[O:17][c:16]2[cH:15][cH:14][c:9]([C:10]([F:11])([F:12])[F:13])[c:8]3[cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[n:19]([CH3:20])[c:18]32)cc1>CCO.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15][c:16]([OH:17])[c:18]2[n:19]1[CH3:20]\"}",
"molecule": {
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"inchikey": "ULKYFKAHHUPXGU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2c(C(F)(F)F)ccc(O)c2n1C"
},
"children": [
{
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"parentId": "cmisc0ajk02ek7qddp3c2fomt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06169107A;;497090\",\"rsmi\":\"I[CH3:27].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15][c:16]([O:17][CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[c:25]2[nH:26]1>CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15][c:16]([O:17][CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[c:25]2[n:26]1[CH3:27]\"}",
"molecule": {
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"inchikey": "PINIDHLZUQVDKU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2c(C(F)(F)F)ccc(OCc3ccccc3)c2n1C"
},
"children": [
{
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"metadata": "{\"ID\":\"US06169107A;;497089\",\"rsmi\":\"O=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:7][c:8]1[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15][c:16]([O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[c:25]1[N+:26](=O)[O-]>CCO.Cl.Cl.Cl.Cl.[Ti+4]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15][c:16]([O:17][CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[c:25]2[nH:26]1\"}",
"molecule": {
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"inchikey": "MXENOLBJZHWUJN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2c(C(F)(F)F)ccc(OCc3ccccc3)c2[nH]1"
},
"children": [
{
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"moleculeId": "n8xnjjrbu2t4xl7glz32gmth",
"parentId": "cmisc0ajl02en7qddohnxykrp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06169107A;;497088\",\"rsmi\":\"CCO[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])=[O:7].[CH3:8][c:9]1[c:10]([N+:11](=[O:12])[O-:13])[c:14]([O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24][c:25]1[C:26]([F:27])([F:28])[F:29]>CCOCC.CCO.[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[O:7])[CH2:8][c:9]1[c:10]([N+:11](=[O:12])[O-:13])[c:14]([O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24][c:25]1[C:26]([F:27])([F:28])[F:29]\"}",
"molecule": {
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"inchikey": "VIJZLNZKYCIHGX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)Cc1c(C(F)(F)F)ccc(OCc2ccccc2)c1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0ajl02eq7qdd6jx62n47",
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"moleculeId": "xkkag5bit55pvgpjepliywrf",
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"isLeaf": true,
"reactionHash": null,
"template": null,
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"molecule": {
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"inchikey": "WYACBZDAHNBPPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)OCC"
},
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},
{
"id": "cmisc0ajl02er7qddddcxbq9t",
"routeId": "cmisc0ajj02ei7qddzqzhl4o1",
"moleculeId": "jog0qznr53gwfvj5ar9zmjzf",
"parentId": "cmisc0ajl02ep7qddir6oo3uy",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jog0qznr53gwfvj5ar9zmjzf",
"inchikey": "DOXWVFISGMKOLN-UHFFFAOYSA-N",
"smiles": "Cc1c(C(F)(F)F)ccc(OCc2ccccc2)c1[N+](=O)[O-]"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0ajl02eo7qdd9t7d0o1d",
"routeId": "cmisc0ajj02ei7qddzqzhl4o1",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc0ajl02em7qddm8g5h46g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0ajk02el7qddstlb965f",
"routeId": "cmisc0ajj02ei7qddzqzhl4o1",
"moleculeId": "j2sibicoqviffmh6o0n44njy",
"parentId": "cmisc0ajk02ej7qddg9qe6r60",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j2sibicoqviffmh6o0n44njy",
"inchikey": "IBYHHJPAARCAIE-UHFFFAOYSA-N",
"smiles": "ClCCBr"
},
"children": []
}
]
}
}