Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1nc(C)c2c1CCCNC2CCc1cc(F)c(C(F)(F)F)c(F)c1
InChiKey
VQWISFKRLAVABJ-UHFFFAOYSA-N
Route Content Hash
a0529b231f51f5eec5dbeb27b6eaa95d33a748fb4ec30f3ba632f665b63808be
Route Signature
85e9e4cc4f6c3d0ccd7ecc6fb3a087ee4d3a258b677d03d77499168e70fd1676
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc08cu033y5iddf4eb5wn8",
"signature": "85e9e4cc4f6c3d0ccd7ecc6fb3a087ee4d3a258b677d03d77499168e70fd1676",
"contentHash": "a0529b231f51f5eec5dbeb27b6eaa95d33a748fb4ec30f3ba632f665b63808be",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08cu033x5iddjek313t9",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00750",
"moleculeId": "qxmbzi3af9dej8wlu0a1loo4",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "qxmbzi3af9dej8wlu0a1loo4",
"inchikey": "VQWISFKRLAVABJ-UHFFFAOYSA-N",
"smiles": "CCn1nc(C)c2c1CCCNC2CCc1cc(F)c(C(F)(F)F)c(F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08cv033z5idduvjhqgsa",
"routeId": "cmisc08cu033y5iddf4eb5wn8",
"moleculeId": "qxmbzi3af9dej8wlu0a1loo4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029617A1;0119;829201\",\"rsmi\":\"O=[C:13]([NH:12][CH2:11][CH2:10][CH2:9][c:8]1[n:3]([CH2:2][CH3:1])[n:4][c:5]([CH3:6])[cH:7]1)[CH2:14][CH2:15][c:16]1[cH:17][c:18]([F:19])[c:20]([C:21]([F:22])([F:23])[F:24])[c:25]([F:26])[cH:27]1>CC#N.CO.O=P(Cl)(Cl)Cl.B.[Na+]>[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH3:6])[c:7]2[c:8]1[CH2:9][CH2:10][CH2:11][NH:12][CH:13]2[CH2:14][CH2:15][c:16]1[cH:17][c:18]([F:19])[c:20]([C:21]([F:22])([F:23])[F:24])[c:25]([F:26])[cH:27]1\"}",
"molecule": {
"id": "qxmbzi3af9dej8wlu0a1loo4",
"inchikey": "VQWISFKRLAVABJ-UHFFFAOYSA-N",
"smiles": "CCn1nc(C)c2c1CCCNC2CCc1cc(F)c(C(F)(F)F)c(F)c1"
},
"children": [
{
"id": "cmisc08cv03405iddcwgq6b60",
"routeId": "cmisc08cu033y5iddf4eb5wn8",
"moleculeId": "qequg4j0bq0hnq02fdiq9gm8",
"parentId": "cmisc08cv033z5idduvjhqgsa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029617A1;0115;829197\",\"rsmi\":\"O[C:13](=[O:14])[CH2:15][CH2:16][c:17]1[cH:18][c:19]([F:20])[c:21]([C:22]([F:23])([F:24])[F:25])[c:26]([F:27])[cH:28]1.[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH3:6])[cH:7][c:8]1[CH2:9][CH2:10][CH2:11][NH2:12]>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O.F[PH](F)(F)(F)(F)F.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1>[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH3:6])[cH:7][c:8]1[CH2:9][CH2:10][CH2:11][NH:12][C:13](=[O:14])[CH2:15][CH2:16][c:17]1[cH:18][c:19]([F:20])[c:21]([C:22]([F:23])([F:24])[F:25])[c:26]([F:27])[cH:28]1\"}",
"molecule": {
"id": "qequg4j0bq0hnq02fdiq9gm8",
"inchikey": "FEPRSOJIRNCHCV-UHFFFAOYSA-N",
"smiles": "CCn1nc(C)cc1CCCNC(=O)CCc1cc(F)c(C(F)(F)F)c(F)c1"
},
"children": [
{
"id": "cmisc08cv03415iddeey2ghk2",
"routeId": "cmisc08cu033y5iddf4eb5wn8",
"moleculeId": "ndn3hnj2kjdxo9o9mjbzvglr",
"parentId": "cmisc08cv03405iddcwgq6b60",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029617A1;0102;829186\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:12][CH2:11][CH2:10][CH2:9][c:8]1[n:3]([CH2:2][CH3:1])[n:4][c:5]([CH3:6])[cH:7]1>CO.[Pd]>[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH3:6])[cH:7][c:8]1[CH2:9][CH2:10][CH2:11][NH2:12]\"}",
"molecule": {
"id": "ndn3hnj2kjdxo9o9mjbzvglr",
"inchikey": "XSVKOZDVHLAWHR-UHFFFAOYSA-N",
"smiles": "CCn1nc(C)cc1CCCN"
},
"children": [
{
"id": "cmisc08cv03435idd77cuoq15",
"routeId": "cmisc08cu033y5iddf4eb5wn8",
"moleculeId": "cvp1ygwciz38vwocd8d51csa",
"parentId": "cmisc08cv03415iddeey2ghk2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cvp1ygwciz38vwocd8d51csa",
"inchikey": "XCDFVOADUUTNEH-UHFFFAOYSA-N",
"smiles": "CCn1nc(C)cc1CCCNC(=O)OCc1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc08cv03425idd3i4ca93f",
"routeId": "cmisc08cu033y5iddf4eb5wn8",
"moleculeId": "pktp6prm466p4embx5a9og4q",
"parentId": "cmisc08cv03405iddcwgq6b60",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029617A1;0114;829196\",\"rsmi\":\"CCCC[O:3][C:2](=[O:1])[CH2:4][CH2:5][c:6]1[cH:7][c:8]([F:9])[c:10]([C:11]([F:12])([F:13])[F:14])[c:15]([F:16])[cH:17]1>CO.O.[Na+].O>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][c:6]1[cH:7][c:8]([F:9])[c:10]([C:11]([F:12])([F:13])[F:14])[c:15]([F:16])[cH:17]1\"}",
"molecule": {
"id": "pktp6prm466p4embx5a9og4q",
"inchikey": "HLSRAOBRNLJNJI-UHFFFAOYSA-N",
"smiles": "O=C(O)CCc1cc(F)c(C(F)(F)F)c(F)c1"
},
"children": [
{
"id": "cmisc08cv03445iddfamiv717",
"routeId": "cmisc08cu033y5iddf4eb5wn8",
"moleculeId": "fwcogf8n7j343nmapp93wsdz",
"parentId": "cmisc08cv03425idd3i4ca93f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029617A1;0113;829195\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][CH2:4][O:5][C:6](=[O:7])[CH:8]=[CH:9][c:10]1[cH:11][c:12]([F:13])[c:14]([C:15]([F:16])([F:17])[F:18])[c:19]([F:20])[cH:21]1>C.CO.[Pd]>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][C:6](=[O:7])[CH2:8][CH2:9][c:10]1[cH:11][c:12]([F:13])[c:14]([C:15]([F:16])([F:17])[F:18])[c:19]([F:20])[cH:21]1\"}",
"molecule": {
"id": "fwcogf8n7j343nmapp93wsdz",
"inchikey": "CAZFURQYLHFDQF-UHFFFAOYSA-N",
"smiles": "CCCCOC(=O)CCc1cc(F)c(C(F)(F)F)c(F)c1"
},
"children": [
{
"id": "cmisc08cv03455iddmpa1s5bn",
"routeId": "cmisc08cu033y5iddf4eb5wn8",
"moleculeId": "jpcg59rnvp5j8v1o029xd24m",
"parentId": "cmisc08cv03445iddfamiv717",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029617A1;0112;829194\",\"rsmi\":\"Br[c:10]1[cH:11][c:12]([F:13])[c:14]([C:15]([F:16])([F:17])[F:18])[c:19]([F:20])[cH:21]1.[CH3:1][CH2:2][CH2:3][CH2:4][O:5][C:6](=[O:7])[CH:8]=[CH2:9]>C1CN2CCN1CC2.CC(=O)O.CC(=O)O.CCOCC.CN(C)C=O.O=C(O)O.[K+].[K+].[Pd+2]>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][C:6](=[O:7])[CH:8]=[CH:9][c:10]1[cH:11][c:12]([F:13])[c:14]([C:15]([F:16])([F:17])[F:18])[c:19]([F:20])[cH:21]1\"}",
"molecule": {
"id": "jpcg59rnvp5j8v1o029xd24m",
"inchikey": "SCIYSAWNRYRXKU-UHFFFAOYSA-N",
"smiles": "CCCCOC(=O)C=Cc1cc(F)c(C(F)(F)F)c(F)c1"
},
"children": [
{
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"molecule": {
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"inchikey": "CQEYYJKEWSMYFG-UHFFFAOYSA-N",
"smiles": "C=CC(=O)OCCCC"
},
"children": []
},
{
"id": "cmisc08cv03475iddbnb3egc6",
"routeId": "cmisc08cu033y5iddf4eb5wn8",
"moleculeId": "r52bqrblbv0flwh0w9c58gja",
"parentId": "cmisc08cv03455iddmpa1s5bn",
"isLeaf": true,
"reactionHash": null,
"template": null,
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"molecule": {
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"smiles": "Fc1cc(Br)cc(F)c1C(F)(F)F"
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}
]
}
]
}
]
}
]
}
]
}
}