Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNc1nc(Nc2cc(C)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChiKey
TXNVISBGVPMNMN-UHFFFAOYSA-N
Route Content Hash
8e5e07b19941ebf5b6a45a06ecc996eb5e63a239c5510bb1bf30289e958df000
Route Signature
66cc2dbb1b319c4f8ff0de030fdd1cb6dc481a5aeb7a75e660b15ecb8645e6ec
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": "cmisc0ai7029i7qdd6zvrinzm",
"signature": "66cc2dbb1b319c4f8ff0de030fdd1cb6dc481a5aeb7a75e660b15ecb8645e6ec",
"contentHash": "8e5e07b19941ebf5b6a45a06ecc996eb5e63a239c5510bb1bf30289e958df000",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ai7029h7qddr4zkx2ta",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01461",
"moleculeId": "s0of80r6ut9xdpw9bpcuwlyw",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "s0of80r6ut9xdpw9bpcuwlyw",
"inchikey": "TXNVISBGVPMNMN-UHFFFAOYSA-N",
"smiles": "CNc1nc(Nc2cc(C)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ai8029j7qddre5q0iau",
"routeId": "cmisc0ai7029i7qdd6zvrinzm",
"moleculeId": "s0of80r6ut9xdpw9bpcuwlyw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130157999A1;0732;1382819\",\"rsmi\":\"Cl[c:5]1[n:4][c:3]([NH:2][CH3:1])[c:26]([C:27]([F:28])([F:29])[F:30])[cH:25][n:24]1.[NH2:6][c:7]1[cH:8][c:9]([CH3:10])[c:11]([C:12](=[O:13])[N:14]2[CH2:15][CH2:16][O:17][CH2:18][CH2:19]2)[cH:20][c:21]1[O:22][CH3:23]>C1COCCO1.Cc1ccc(S(=O)(=O)O)cc1.ClCCl.O=C(O)O.[Na+]>[CH3:1][NH:2][c:3]1[n:4][c:5]([NH:6][c:7]2[cH:8][c:9]([CH3:10])[c:11]([C:12](=[O:13])[N:14]3[CH2:15][CH2:16][O:17][CH2:18][CH2:19]3)[cH:20][c:21]2[O:22][CH3:23])[n:24][cH:25][c:26]1[C:27]([F:28])([F:29])[F:30]\"}",
"molecule": {
"id": "s0of80r6ut9xdpw9bpcuwlyw",
"inchikey": "TXNVISBGVPMNMN-UHFFFAOYSA-N",
"smiles": "CNc1nc(Nc2cc(C)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F"
},
"children": [
{
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"molecule": {
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"smiles": "CNc1nc(Cl)ncc1C(F)(F)F"
},
"children": []
},
{
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"metadata": "{\"ID\":\"US20130157999A1;0696;1382803\",\"rsmi\":\"O=[N+:18]([O-])[c:17]1[c:3]([O:2][CH3:1])[cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][CH2:10][O:11][CH2:12][CH2:13]2)[c:14]([CH3:15])[cH:16]1>CCO.ClCCl.Cl[Sn]Cl.O.O.O.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][CH2:10][O:11][CH2:12][CH2:13]2)[c:14]([CH3:15])[cH:16][c:17]1[NH2:18]\"}",
"molecule": {
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"inchikey": "OXCLWRRUQTWACJ-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)N2CCOCC2)c(C)cc1N"
},
"children": [
{
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"metadata": "{\"ID\":\"US20130157999A1;0694;1382802\",\"rsmi\":\"O[C:6]([c:5]1[cH:4][c:3]([O:2][CH3:1])[c:17]([N+:18](=[O:19])[O-:20])[cH:16][c:14]1[CH3:15])=[O:7].[NH:8]1[CH2:9][CH2:10][O:11][CH2:12][CH2:13]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.ClCCl.F[PH](F)(F)(F)(F)F.O>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][CH2:10][O:11][CH2:12][CH2:13]2)[c:14]([CH3:15])[cH:16][c:17]1[N+:18](=[O:19])[O-:20]\"}",
"molecule": {
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},
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{
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"molecule": {
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{
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"metadata": "{\"ID\":\"US20130157999A1;0692;1382801\",\"rsmi\":\"CC(O)=[O:7].N#[C:6][c:5]1[cH:4][c:3]([O:2][CH3:1])[c:12]([N+:13](=[O:14])[O-:15])[cH:11][c:9]1[CH3:10].O=S(=O)(O)[OH:8]>ClCCl.O>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[OH:8])[c:9]([CH3:10])[cH:11][c:12]1[N+:13](=[O:14])[O-:15]\"}",
"molecule": {
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"inchikey": "ZGKYHGDVUJUNOW-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)O)c(C)cc1[N+](=O)[O-]"
},
"children": [
{
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"smiles": "CC(=O)O"
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{
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"metadata": "{\"ID\":\"US20130157999A1;0690;1382800\",\"rsmi\":\"N[c:5]1[cH:4][c:3]([O:2][CH3:1])[c:11]([N+:12](=[O:13])[O-:14])[cH:10][c:8]1[CH3:9].[CH:6]#[N:7]>CC(C)=O.CCOC(C)=O.Cl.N#C[Cu]C#N.O.O=NO.[Na+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6]#[N:7])[c:8]([CH3:9])[cH:10][c:11]1[N+:12](=[O:13])[O-:14]\"}",
"molecule": {
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"smiles": "COc1cc(C#N)c(C)cc1[N+](=O)[O-]"
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{
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{
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}
]
}
]
}
]
}
}