Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(c1ccc(-c2ccc(-n3ccc(N)n3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
InChiKey
IUQMBINWIGHFMS-UHFFFAOYSA-N
Route Content Hash
d15a2503c1efd754d0a08df686b8656d7d6047aad5f8e9ba46025557fdbc9a33
Route Signature
62eb44acd0a1c72fbc781a51eb5ece8e7e50fa7b31660067f79ef619454580f4
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": "cmisbzx0b01a2zfdd3bfoy5um",
"signature": "62eb44acd0a1c72fbc781a51eb5ece8e7e50fa7b31660067f79ef619454580f4",
"contentHash": "d15a2503c1efd754d0a08df686b8656d7d6047aad5f8e9ba46025557fdbc9a33",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc0g0701p7bodd7101o4br",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00380",
"moleculeId": "uyu2cdjpz8nx047bwty7b1ki",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "uyu2cdjpz8nx047bwty7b1ki",
"inchikey": "IUQMBINWIGHFMS-UHFFFAOYSA-N",
"smiles": "CN(c1ccc(-c2ccc(-n3ccc(N)n3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzx0c01a3zfdde67ym5ht",
"routeId": "cmisbzx0b01a2zfdd3bfoy5um",
"moleculeId": "uyu2cdjpz8nx047bwty7b1ki",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08729263B2;0499;1461625\",\"rsmi\":\"C[O:9][c:8]1[c:7](-[c:6]2[cH:5][cH:4][c:3]([N:2]([CH3:1])[CH:22]3[CH2:23][C:24]([CH3:25])([CH3:26])[NH:27][C:28]([CH3:29])([CH3:30])[CH2:31]3)[n:21][n:20]2)[cH:19][cH:18][c:11](-[n:12]2[cH:13][cH:14][c:15]([NH2:16])[n:17]2)[cH:10]1>CN1CCCC1=O.Cl.O=C(O)O.Sc1ccccc1.[K+].[K+]>[CH3:1][N:2]([c:3]1[cH:4][cH:5][c:6](-[c:7]2[c:8]([OH:9])[cH:10][c:11](-[n:12]3[cH:13][cH:14][c:15]([NH2:16])[n:17]3)[cH:18][cH:19]2)[n:20][n:21]1)[CH:22]1[CH2:23][C:24]([CH3:25])([CH3:26])[NH:27][C:28]([CH3:29])([CH3:30])[CH2:31]1\"}",
"molecule": {
"id": "uyu2cdjpz8nx047bwty7b1ki",
"inchikey": "IUQMBINWIGHFMS-UHFFFAOYSA-N",
"smiles": "CN(c1ccc(-c2ccc(-n3ccc(N)n3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1"
},
"children": [
{
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"moleculeId": "dkjmhl5awi0n45wx3fzuwx0j",
"parentId": "cmisbzx0c01a3zfdde67ym5ht",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08729263B2;0498;1461624\",\"rsmi\":\"CC1(C)OB([c:4]2[c:3]([O:2][CH3:1])[cH:32][c:25](-[n:26]3[cH:27][cH:28][c:29]([NH2:30])[n:31]3)[cH:24][cH:23]2)OC1(C)C.Cl[c:5]1[cH:6][cH:7][c:8]([N:9]([CH3:10])[CH:11]2[CH2:12][C:13]([CH3:14])([CH3:15])[NH:16][C:17]([CH3:18])([CH3:19])[CH2:20]2)[n:21][n:22]1>C1COCCO1.CCOCC.O.O=C(O)O.[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[c:4](-[c:5]2[cH:6][cH:7][c:8]([N:9]([CH3:10])[CH:11]3[CH2:12][C:13]([CH3:14])([CH3:15])[NH:16][C:17]([CH3:18])([CH3:19])[CH2:20]3)[n:21][n:22]2)[cH:23][cH:24][c:25](-[n:26]2[cH:27][cH:28][c:29]([NH2:30])[n:31]2)[cH:32]1\"}",
"molecule": {
"id": "dkjmhl5awi0n45wx3fzuwx0j",
"inchikey": "JCSGLZXJNZIEBY-UHFFFAOYSA-N",
"smiles": "COc1cc(-n2ccc(N)n2)ccc1-c1ccc(N(C)C2CC(C)(C)NC(C)(C)C2)nn1"
},
"children": [
{
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"parentId": "cmisbzx0c01a4zfddk09ueph3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08729263B2;0372;1461578\",\"rsmi\":\"Cl[c:3]1[cH:4][cH:5][c:6]([Cl:7])[n:8][n:9]1.[CH3:1][NH:2][CH:10]1[CH2:11][C:12]([CH3:13])([CH3:14])[NH:15][C:16]([CH3:17])([CH3:18])[CH2:19]1>CCCCO>[CH3:1][N:2]([c:3]1[cH:4][cH:5][c:6]([Cl:7])[n:8][n:9]1)[CH:10]1[CH2:11][C:12]([CH3:13])([CH3:14])[NH:15][C:16]([CH3:17])([CH3:18])[CH2:19]1\"}",
"molecule": {
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"inchikey": "VIFJLLKYDCECIX-UHFFFAOYSA-N",
"smiles": "CN(c1ccc(Cl)nn1)C1CC(C)(C)NC(C)(C)C1"
},
"children": [
{
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"moleculeId": "pik0ibx1r3wiarqasksd1k2k",
"parentId": "cmisbzx0c01a5zfddgbtt262k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "GMIARZNQLSJFCP-UHFFFAOYSA-N",
"smiles": "CNC1CC(C)(C)NC(C)(C)C1"
},
"children": []
},
{
"id": "cmisbzx0c01a8zfddttitnjlc",
"routeId": "cmisbzx0b01a2zfdd3bfoy5um",
"moleculeId": "f3tcx8g9z4vu9wb8tlunx8sr",
"parentId": "cmisbzx0c01a5zfddgbtt262k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "GUSWJGOYDXFJSI-UHFFFAOYSA-N",
"smiles": "Clc1ccc(Cl)nn1"
},
"children": []
}
]
},
{
"id": "cmisbzx0c01a6zfddx6aozbrn",
"routeId": "cmisbzx0b01a2zfdd3bfoy5um",
"moleculeId": "nqqtfrelh2qfp1c4jlcjiq4t",
"parentId": "cmisbzx0c01a4zfddk09ueph3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08729263B2;0497;1461623\",\"rsmi\":\"Br[c:4]1[c:3]([O:2][CH3:1])[cH:23][c:16](-[n:17]2[cH:18][cH:19][c:20]([NH2:21])[n:22]2)[cH:15][cH:14]1.CC1(C)OB([B:5]2[O:6][C:7]([CH3:8])([CH3:9])[C:10]([CH3:11])([CH3:12])[O:13]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[Fe+2].[K+]>[CH3:1][O:2][c:3]1[c:4]([B:5]2[O:6][C:7]([CH3:8])([CH3:9])[C:10]([CH3:11])([CH3:12])[O:13]2)[cH:14][cH:15][c:16](-[n:17]2[cH:18][cH:19][c:20]([NH2:21])[n:22]2)[cH:23]1\"}",
"molecule": {
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"inchikey": "LHJDDHAMFMZGDH-UHFFFAOYSA-N",
"smiles": "COc1cc(-n2ccc(N)n2)ccc1B1OC(C)(C)C(C)(C)O1"
},
"children": [
{
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"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzx0c01a6zfddx6aozbrn",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
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},
{
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"metadata": "{\"ID\":\"US08729263B2;0496;1461622\",\"rsmi\":\"O=[N+:13]([O-])[c:12]1[cH:11][cH:10][n:9](-[c:8]2[cH:7][cH:6][c:4]([Br:5])[c:3]([O:2][CH3:1])[cH:15]2)[n:14]1>CC(=O)O.Cc1ccccc1.ClCCl.[Zn]>[CH3:1][O:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8](-[n:9]2[cH:10][cH:11][c:12]([NH2:13])[n:14]2)[cH:15]1\"}",
"molecule": {
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"inchikey": "JTXRERWJFTZFSO-UHFFFAOYSA-N",
"smiles": "COc1cc(-n2ccc(N)n2)ccc1Br"
},
"children": [
{
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"metadata": "{\"ID\":\"US08729263B2;0495;1461621\",\"rsmi\":\"I[c:8]1[cH:7][cH:6][c:4]([Br:5])[c:3]([O:2][CH3:1])[cH:17]1.[nH:9]1[cH:10][cH:11][c:12]([N+:13](=[O:14])[O-:15])[n:16]1>CN(C)C=O.O=C(O)O.ON=Cc1ccccc1O.[Cs+].[Cs+]>[CH3:1][O:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8](-[n:9]2[cH:10][cH:11][c:12]([N+:13](=[O:14])[O-:15])[n:16]2)[cH:17]1\"}",
"molecule": {
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},
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{
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{
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}
]
}
]
}
]
}
]
}
]
}
}