Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNCc1ccc(-c2cc3cc(F)cc(C(=O)OC)c3o2)cc1
InChiKey
BLYMUYQRQBBAIA-UHFFFAOYSA-N
Route Content Hash
b6687ba0c8cbf25b15b17f732684c6470cfa06e162f8547508158d2068e538af
Route Signature
f7918ac7dcaefce5786b7db6d99921b1576325786557cd380d99c91f143172ac
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": "cmisc089902q85iddrfb0qo69",
"signature": "f7918ac7dcaefce5786b7db6d99921b1576325786557cd380d99c91f143172ac",
"contentHash": "b6687ba0c8cbf25b15b17f732684c6470cfa06e162f8547508158d2068e538af",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc089902q75idddip9o6mz",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02614",
"moleculeId": "fj5aqbp3u95kdp32x2dg82p8",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "fj5aqbp3u95kdp32x2dg82p8",
"inchikey": "BLYMUYQRQBBAIA-UHFFFAOYSA-N",
"smiles": "CNCc1ccc(-c2cc3cc(F)cc(C(=O)OC)c3o2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc089a02q95iddai806pkz",
"routeId": "cmisc089902q85iddrfb0qo69",
"moleculeId": "fj5aqbp3u95kdp32x2dg82p8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150018542A1;0094;1640122\",\"rsmi\":\"C[N:2]([CH3:1])[CH2:3][c:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][c:10]3[c:11]([o:12]2)[c:13]([C:14](=[O:15])[O:16][CH3:17])[cH:18][c:19]([F:20])[cH:21]3)[cH:22][cH:23]1>C#Cc1ccc(CNC)cc1.COC(=O)c1cc(F)cc(I)c1O>[CH3:1][NH:2][CH2:3][c:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][c:10]3[c:11]([o:12]2)[c:13]([C:14](=[O:15])[O:16][CH3:17])[cH:18][c:19]([F:20])[cH:21]3)[cH:22][cH:23]1\"}",
"molecule": {
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"inchikey": "BLYMUYQRQBBAIA-UHFFFAOYSA-N",
"smiles": "CNCc1ccc(-c2cc3cc(F)cc(C(=O)OC)c3o2)cc1"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20150018542A1;0079;1640117\",\"rsmi\":\"I[c:10]1[cH:9][c:7]([F:8])[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[c:11]1[OH:12].[C:13]([c:14]1[cH:15][cH:16][c:17]([CH2:18][N:19]([CH3:20])[CH3:21])[cH:22][cH:23]1)#[CH:24]>CCN(CC)CC.CCOC(C)=O.CN(C)C=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([F:8])[cH:9][c:10]2[c:11]1[o:12][c:13](-[c:14]1[cH:15][cH:16][c:17]([CH2:18][N:19]([CH3:20])[CH3:21])[cH:22][cH:23]1)[cH:24]2\"}",
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"smiles": "COC(=O)c1cc(F)cc2cc(-c3ccc(CN(C)C)cc3)oc12"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150018542A1;0076;1640116\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][N:8]([CH3:9])[CH3:10])[cH:11][cH:12]1>CO.O=C(O)O.[K+].[K+]>[CH:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][N:8]([CH3:9])[CH3:10])[cH:11][cH:12]1\"}",
"molecule": {
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"smiles": "C#Cc1ccc(CN(C)C)cc1"
},
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"metadata": "{\"ID\":\"US20150018542A1;0073;1640115\",\"rsmi\":\"I[c:8]1[cH:7][cH:6][c:5]([CH2:4][N:2]([CH3:1])[CH3:3])[cH:16][cH:15]1.[CH:9]#[C:10][Si:11]([CH3:12])([CH3:13])[CH3:14]>C1CCOC1.CCN(CC)CC.Cl[Pd]Cl.[Cu]I.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][N:2]([CH3:3])[CH2:4][c:5]1[cH:6][cH:7][c:8]([C:9]#[C:10][Si:11]([CH3:12])([CH3:13])[CH3:14])[cH:15][cH:16]1\"}",
"molecule": {
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"inchikey": "NINVWUVVSVOPDI-UHFFFAOYSA-N",
"smiles": "CN(C)Cc1ccc(C#C[Si](C)(C)C)cc1"
},
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"smiles": "C#C[Si](C)(C)C"
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{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20150018542A1;0070;1640114\",\"rsmi\":\"Br[CH2:4][c:5]1[cH:6][cH:7][c:8]([I:9])[cH:10][cH:11]1.[CH3:1][NH:2][CH3:3]>>[CH3:1][N:2]([CH3:3])[CH2:4][c:5]1[cH:6][cH:7][c:8]([I:9])[cH:10][cH:11]1\"}",
"molecule": {
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{
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{
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"metadata": "{\"ID\":\"US20150018542A1;0067;1640113\",\"rsmi\":\"O=C1CCC(=O)N1[I:11].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([F:8])[cH:9][cH:10][c:12]1[OH:13]>CCOC(C)=O.CN(C)C=O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([F:8])[cH:9][c:10]([I:11])[c:12]1[OH:13]\"}",
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"metadata": "{\"ID\":\"US20150018542A1;0064;1640112\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[cH:6][c:7]([F:8])[cH:9][cH:10][c:11]1[OH:12].[CH3:1][OH:2]>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([F:8])[cH:9][cH:10][c:11]1[OH:12]\"}",
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}
}