Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)c1cccc(Cc2nc(C(=O)Cl)co2)c1
InChiKey
VIKLWERJWBOSGY-UHFFFAOYSA-N
Route Content Hash
af2a2bd44fdd7b617f26afe119510ed383e21dbb24f8ed6dcb7dd464ab7f51ae
Route Signature
ed87bd2209025b8d62a1226e4fc9065d5c1d64bb0d93d3cd89d97e827d6b55d4
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0azs047p7qddzhv91jja",
"signature": "ed87bd2209025b8d62a1226e4fc9065d5c1d64bb0d93d3cd89d97e827d6b55d4",
"contentHash": "af2a2bd44fdd7b617f26afe119510ed383e21dbb24f8ed6dcb7dd464ab7f51ae",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0azr047o7qddlyb5pc4h",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02218",
"moleculeId": "ldra1skc0zew6exe1nj3jssk",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ldra1skc0zew6exe1nj3jssk",
"inchikey": "VIKLWERJWBOSGY-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cccc(Cc2nc(C(=O)Cl)co2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0azs047p7qddzhv91jja",
"moleculeId": "ldra1skc0zew6exe1nj3jssk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120115916A1;0550;1212349\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:15].O[C:13]([c:12]1[n:11][c:10]([CH2:9][c:8]2[cH:7][cH:6][cH:5][c:4]([C:2]([CH3:1])=[O:3])[cH:18]2)[o:17][cH:16]1)=[O:14]>CN(C)C=O.Cc1ccccc1.N#N>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][cH:7][c:8]([CH2:9][c:10]2[n:11][c:12]([C:13](=[O:14])[Cl:15])[cH:16][o:17]2)[cH:18]1\"}",
"molecule": {
"id": "ldra1skc0zew6exe1nj3jssk",
"inchikey": "VIKLWERJWBOSGY-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cccc(Cc2nc(C(=O)Cl)co2)c1"
},
"children": [
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120115916A1;0549;1212348\",\"rsmi\":\"C[O:15][C:13]([c:12]1[n:11][c:10]([CH2:9][c:8]2[cH:7][cH:6][cH:5][c:4]([C:2]([CH3:1])=[O:3])[cH:18]2)[o:17][cH:16]1)=[O:14]>C1CCOC1.Cl.N#N.[Na+].O>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][cH:7][c:8]([CH2:9][c:10]2[n:11][c:12]([C:13](=[O:14])[OH:15])[cH:16][o:17]2)[cH:18]1\"}",
"molecule": {
"id": "ujktql8yymzyu8qpri8ycyva",
"inchikey": "NPUKZWXWSNELQC-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cccc(Cc2nc(C(=O)O)co2)c1"
},
"children": [
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"metadata": "{\"ID\":\"US20120115916A1;0548;1212347\",\"rsmi\":\"C1C[O:15][C:13]([c:12]2[cH:11][c:10]([CH2:9][c:8]3[o:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[n:19]3)[cH:18][cH:17][cH:16]2)([CH3:14])O1>C1CCOC1.Cl.N#N.O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][o:7][c:8]([CH2:9][c:10]2[cH:11][c:12]([C:13]([CH3:14])=[O:15])[cH:16][cH:17][cH:18]2)[n:19]1\"}",
"molecule": {
"id": "qg3qve5gpd7umvrf8sby714i",
"inchikey": "BJTIMGUBGCLSEP-UHFFFAOYSA-N",
"smiles": "COC(=O)c1coc(Cc2cccc(C(C)=O)c2)n1"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20120115916A1;0547;1212346\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][O:7][C:8]([CH2:9][c:10]2[cH:11][c:12]([C:13]3([CH3:14])[O:15][CH2:16][CH2:17][O:18]3)[cH:19][cH:20][cH:21]2)=[N:22]1>Br[Cu]Br.C1CCC2=NCCCN2CC1.C1N2CN3CN1CN(C2)C3.ClCCl.N#N>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][o:7][c:8]([CH2:9][c:10]2[cH:11][c:12]([C:13]3([CH3:14])[O:15][CH2:16][CH2:17][O:18]3)[cH:19][cH:20][cH:21]2)[n:22]1\"}",
"molecule": {
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"inchikey": "PZTNCVGZXYYOPY-UHFFFAOYSA-N",
"smiles": "COC(=O)c1coc(Cc2cccc(C3(C)OCCO3)c2)n1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120115916A1;0546;1212345\",\"rsmi\":\"O=[C:8]([CH2:9][c:10]1[cH:11][c:12]([C:13]2([CH3:14])[O:15][CH2:16][CH2:17][O:18]2)[cH:19][cH:20][cH:21]1)[NH:22][CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH2:6][OH:7]>C1CCOC1.CC[N+](CC)(CC)S(=O)(=O)NC(=O)OC.N#N.O>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][O:7][C:8]([CH2:9][c:10]2[cH:11][c:12]([C:13]3([CH3:14])[O:15][CH2:16][CH2:17][O:18]3)[cH:19][cH:20][cH:21]2)=[N:22]1\"}",
"molecule": {
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"inchikey": "XWDJPHIFMMRDQD-UHFFFAOYSA-N",
"smiles": "COC(=O)C1COC(Cc2cccc(C3(C)OCCO3)c2)=N1"
},
"children": [
{
"id": "cmisc0azt047w7qddk4lr10b0",
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"metadata": "{\"ID\":\"US20120115916A1;0545;1212344\",\"rsmi\":\"O[C:9](=[O:10])[CH2:11][c:12]1[cH:13][c:14]([C:15]2([CH3:16])[O:17][CH2:18][CH2:19][O:20]2)[cH:21][cH:22][cH:23]1.[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][OH:7])[NH2:8]>CCN(C(C)C)C(C)C.CN(C)c1ccncc1.Cl.ClCCCl.ClCCl.N#N.O.On1nnc2ccccc21>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH2:6][OH:7])[NH:8][C:9](=[O:10])[CH2:11][c:12]1[cH:13][c:14]([C:15]2([CH3:16])[O:17][CH2:18][CH2:19][O:20]2)[cH:21][cH:22][cH:23]1\"}",
"molecule": {
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"smiles": "COC(=O)C(CO)NC(=O)Cc1cccc(C2(C)OCCO2)c1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120115916A1;0542;1212341\",\"rsmi\":\"CC[O:11][C:9]([CH2:8][c:7]1[cH:6][cH:5][cH:4][c:3]([C:2]2([CH3:1])[O:13][CH2:14][CH2:15][O:16]2)[cH:12]1)=[O:10]>C1CCOC1.Cl.N#N.[Na+].O>[CH3:1][C:2]1([c:3]2[cH:4][cH:5][cH:6][c:7]([CH2:8][C:9](=[O:10])[OH:11])[cH:12]2)[O:13][CH2:14][CH2:15][O:16]1\"}",
"molecule": {
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"smiles": "CC1(c2cccc(CC(=O)O)c2)OCCO1"
},
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"molecule": {
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"smiles": "CCOC(=O)Cc1cccc(C2(C)OCCO2)c1"
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}
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{
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"smiles": "COC(=O)[C@@H](N)CO"
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]
}
]
}
]
}
]
},
{
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"smiles": "O=C(Cl)C(=O)Cl"
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}
]
}
}