Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC2(CCCC2)CC1
InChiKey
MMYQIDDUUAGESK-UHFFFAOYSA-N
Route Signature
6c414012d71943ebdca51ab4c26fa28d75e0ca7d99744d75e46078985ef0e102
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_126ae6da98555ec6def5d18b",
"signature": "6c414012d71943ebdca51ab4c26fa28d75e0ca7d99744d75e46078985ef0e102",
"contentHash": "ee8d22b1f565f44f1d69be0ce6b27f4b159196b6b31922bc582ebc869091eab9",
"length": 4,
"isConvergent": true
},
"target": {
"id": "sa_17460303c5f6fafbe8b048d4",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-00604",
"moleculeId": "sa_342695829588cc23c8eb2056",
"smiles": "Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC2(CCCC2)CC1",
"routeLength": 4,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_342695829588cc23c8eb2056",
"inchikey": "MMYQIDDUUAGESK-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC2(CCCC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9598",
"routeId": "sa_126ae6da98555ec6def5d18b",
"moleculeId": "sa_342695829588cc23c8eb2056",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_342695829588cc23c8eb2056",
"inchikey": "MMYQIDDUUAGESK-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC2(CCCC2)CC1"
},
"smiles": "Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC2(CCCC2)CC1",
"reactionStepId": "sa_758a85c6a039ebc4c65580dd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150329529A1;0461;1786086\",\"rsmi\":\"O[C:17]([c:16]1[c:2]([CH3:1])[c:3]([C:4]2=[CH:5][CH2:6][C:7]3([CH2:8][CH2:9][CH2:10][CH2:11]3)[CH2:12][CH2:13]2)[o:14][n:15]1)=[O:18].[NH2:19][c:20]1[c:21]([CH3:22])[n:23]([CH3:24])[n:25]([CH:26]2[CH2:27][CH2:28][CH2:29][CH2:30][CH2:31]2)[c:32]1=[O:33]>CCN(CC)CC.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN1CCCC1=O.CS(C)=O.F[PH](F)(F)(F)(F)F>[CH3:1][c:2]1[c:3]([C:4]2=[CH:5][CH2:6][C:7]3([CH2:8][CH2:9][CH2:10][CH2:11]3)[CH2:12][CH2:13]2)[o:14][n:15][c:16]1[C:17](=[O:18])[NH:19][c:20]1[c:21]([CH3:22])[n:23]([CH3:24])[n:25]([CH:26]2[CH2:27][CH2:28][CH2:29][CH2:30][CH2:31]2)[c:32]1=[O:33]\"},\"mapped_reaction_smiles\":\"O[C:17]([c:16]1[c:2]([CH3:1])[c:3]([C:4]2=[CH:5][CH2:6][C:7]3([CH2:8][CH2:9][CH2:10][CH2:11]3)[CH2:12][CH2:13]2)[o:14][n:15]1)=[O:18].[NH2:19][c:20]1[c:21]([CH3:22])[n:23]([CH3:24])[n:25]([CH:26]2[CH2:27][CH2:28][CH2:29][CH2:30][CH2:31]2)[c:32]1=[O:33]>CCN(CC)CC.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN1CCCC1=O.CS(C)=O.F[PH](F)(F)(F)(F)F>[CH3:1][c:2]1[c:3]([C:4]2=[CH:5][CH2:6][C:7]3([CH2:8][CH2:9][CH2:10][CH2:11]3)[CH2:12][CH2:13]2)[o:14][n:15][c:16]1[C:17](=[O:18])[NH:19][c:20]1[c:21]([CH3:22])[n:23]([CH3:24])[n:25]([CH:26]2[CH2:27][CH2:28][CH2:29][CH2:30][CH2:31]2)[c:32]1=[O:33]\"}",
"reactionStep": {
"id": "sa_758a85c6a039ebc4c65580dd",
"reactionHash": "5d4861fad4c13624c7c69aaf568b97e17f2f2f3a758e7726cd929841e31b6215"
},
"children": [
{
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"moleculeId": "sa_70dbbe41fb0159b6300d3e1e",
"parentId": "9598",
"isLeaf": false,
"molecule": {
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"inchikey": "APQOOJSYNFLVKA-UHFFFAOYSA-N",
"smiles": "Cc1c(N)c(=O)n(C2CCCCC2)n1C"
},
"smiles": "Cc1c(N)c(=O)n(C2CCCCC2)n1C",
"reactionStepId": "sa_d62bdb11859147754337d938",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150329529A1;0802;1786152\",\"rsmi\":\"O=[N+:4]([O-])[c:3]1[c:2]([CH3:1])[n:14]([CH3:15])[n:7]([CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[c:5]1=[O:6]>C1CCOC1.CO.COC(C)(C)C.[Pd]>[CH3:1][c:2]1[c:3]([NH2:4])[c:5](=[O:6])[n:7]([CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[n:14]1[CH3:15]\"},\"mapped_reaction_smiles\":\"O=[N+:4]([O-])[c:3]1[c:2]([CH3:1])[n:14]([CH3:15])[n:7]([CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[c:5]1=[O:6]>C1CCOC1.CO.COC(C)(C)C.[Pd]>[CH3:1][c:2]1[c:3]([NH2:4])[c:5](=[O:6])[n:7]([CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[n:14]1[CH3:15]\"}",
"reactionStep": {
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"reactionHash": "f208257e7b0a00e363f0a19c4535d435677b59ca3023f6da6c72de03242bdb04"
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"molecule": {
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"inchikey": "VXBNNRADMXPMAV-UHFFFAOYSA-N",
"smiles": "Cc1c([N+](=O)[O-])c(=O)n(C2CCCCC2)n1C"
},
"smiles": "Cc1c([N+](=O)[O-])c(=O)n(C2CCCCC2)n1C",
"reactionStepId": "sa_97555364344e3e31c2c9f8c9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150329529A1;0799;1786151\",\"rsmi\":\"O[N+:4](=[O:5])[O-:6].[CH3:1][c:2]1[cH:3][c:7](=[O:8])[n:9]([CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]2)[n:16]1[CH3:17]>O=C(O)C(F)(F)F>[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[c:7](=[O:8])[n:9]([CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]2)[n:16]1[CH3:17]\"},\"mapped_reaction_smiles\":\"O[N+:4](=[O:5])[O-:6].[CH3:1][c:2]1[cH:3][c:7](=[O:8])[n:9]([CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]2)[n:16]1[CH3:17]>O=C(O)C(F)(F)F>[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[c:7](=[O:8])[n:9]([CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]2)[n:16]1[CH3:17]\"}",
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"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"smiles": "O=[N+]([O-])O",
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{
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"molecule": {
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"inchikey": "KLJDGTASMZJZDR-UHFFFAOYSA-N",
"smiles": "Cc1cc(=O)n(C2CCCCC2)n1C"
},
"smiles": "Cc1cc(=O)n(C2CCCCC2)n1C",
"reactionStepId": "sa_333376e777103afa7e1ae18f",
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"metadata": "{\"annotations\":{\"ID\":\"US20150329529A1;0796;1786150\",\"rsmi\":\"I[CH3:14].[CH3:1][c:2]1[cH:3][c:4](=[O:5])[n:6]([CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)[nH:13]1>CN(C)C=O.ClCCl.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][c:4](=[O:5])[n:6]([CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)[n:13]1[CH3:14]\"},\"mapped_reaction_smiles\":\"I[CH3:14].[CH3:1][c:2]1[cH:3][c:4](=[O:5])[n:6]([CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)[nH:13]1>CN(C)C=O.ClCCl.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][c:4](=[O:5])[n:6]([CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)[n:13]1[CH3:14]\"}",
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"smiles": "CI"
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{
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{
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"smiles": "Cc1c(C(=O)O)noc1C1=CCC2(CCCC2)CC1"
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"smiles": "Cc1c(C(=O)O)noc1C1=CCC2(CCCC2)CC1",
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{
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]
}
]
}
]
}
}