Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)C(C)(C)Oc1cccc(CCCNc2nc3ccccc3o2)c1
InChiKey
KXPTVMBQBCWSBJ-UHFFFAOYSA-N
Route Content Hash
b5597b41997d4082be1799f6be5fc67d2ac2a8adae2bebdeb1b9d9b5d6dc915a
Route Signature
b39c461d48427e4866fa84158255d8da15e5786b29dce196583f3985ac3f270d
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": "cmisc0ax703x17qddwye3qfyi",
"signature": "b39c461d48427e4866fa84158255d8da15e5786b29dce196583f3985ac3f270d",
"contentHash": "b5597b41997d4082be1799f6be5fc67d2ac2a8adae2bebdeb1b9d9b5d6dc915a",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0ax703x07qdd99mnlb0r",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00397",
"moleculeId": "kcp7cwlu62y3cx4exx0oz0h6",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kcp7cwlu62y3cx4exx0oz0h6",
"inchikey": "KXPTVMBQBCWSBJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)C(C)(C)Oc1cccc(CCCNc2nc3ccccc3o2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "kcp7cwlu62y3cx4exx0oz0h6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06653334B1;;628061\",\"rsmi\":\"Cl[c:19]1[n:20][c:21]2[c:22]([cH:23][cH:24][cH:25][cH:26]2)[o:27]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]([CH3:9])([CH3:10])[O:11][c:12]1[cH:13][c:14]([CH2:15][CH2:16][CH2:17][NH2:18])[cH:28][cH:29][cH:30]1>C1CCOC1.CCN(C(C)C)C(C)C.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]([CH3:9])([CH3:10])[O:11][c:12]1[cH:13][c:14]([CH2:15][CH2:16][CH2:17][NH:18][c:19]2[n:20][c:21]3[c:22]([cH:23][cH:24][cH:25][cH:26]3)[o:27]2)[cH:28][cH:29][cH:30]1\"}",
"molecule": {
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"inchikey": "KXPTVMBQBCWSBJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)C(C)(C)Oc1cccc(CCCNc2nc3ccccc3o2)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US06653334B1;;628060\",\"rsmi\":\"O=C1c2ccccc2C(=O)[N:18]1[CH2:17][CH2:16][CH2:15][c:14]1[cH:13][c:12]([O:11][C:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])([CH3:9])[CH3:10])[cH:21][cH:20][cH:19]1>CCO.NN.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]([CH3:9])([CH3:10])[O:11][c:12]1[cH:13][c:14]([CH2:15][CH2:16][CH2:17][NH2:18])[cH:19][cH:20][cH:21]1\"}",
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},
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"metadata": "{\"ID\":\"US06653334B1;;628059\",\"rsmi\":\"CS(=O)(=O)O[CH2:17][CH2:16][CH2:15][c:14]1[cH:13][c:12]([O:11][C:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])([CH3:9])[CH3:10])[cH:31][cH:30][cH:29]1.[NH:18]1[C:19](=[O:20])[c:21]2[cH:22][cH:23][cH:24][cH:25][c:26]2[C:27]1=[O:28]>CN(C)C=O.O.[K]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]([CH3:9])([CH3:10])[O:11][c:12]1[cH:13][c:14]([CH2:15][CH2:16][CH2:17][N:18]2[C:19](=[O:20])[c:21]3[cH:22][cH:23][cH:24][cH:25][c:26]3[C:27]2=[O:28])[cH:29][cH:30][cH:31]1\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(=O)C(C)(C)Oc1cccc(CCCN2C(=O)c3ccccc3C2=O)c1"
},
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"metadata": "{\"ID\":\"US06653334B1;;628058\",\"rsmi\":\"Cl[S:19]([CH3:20])(=[O:21])=[O:22].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]([CH3:9])([CH3:10])[O:11][c:12]1[cH:13][c:14]([CH2:15][CH2:16][CH2:17][OH:18])[cH:23][cH:24][cH:25]1>CCN(CC)CC.Cl.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]([CH3:9])([CH3:10])[O:11][c:12]1[cH:13][c:14]([CH2:15][CH2:16][CH2:17][O:18][S:19]([CH3:20])(=[O:21])=[O:22])[cH:23][cH:24][cH:25]1\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(=O)C(C)(C)Oc1cccc(CCCOS(C)(=O)=O)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US06653334B1;;628057\",\"rsmi\":\"O=[C:17]([CH2:16][CH2:15][c:14]1[cH:13][c:12]([O:11][C:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])([CH3:9])[CH3:10])[cH:21][cH:20][cH:19]1)[OH:18]>C1CCOC1.C1CCOC1.CCN(CC)CC.CCOC(=O)Cl.O.O.B.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]([CH3:9])([CH3:10])[O:11][c:12]1[cH:13][c:14]([CH2:15][CH2:16][CH2:17][OH:18])[cH:19][cH:20][cH:21]1\"}",
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},
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"metadata": "{\"ID\":\"US06653334B1;;628056\",\"rsmi\":\"CC[O:21][C:19]([CH2:18][CH2:17][c:16]1[cH:15][cH:14][cH:13][c:12]([O:11][C:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])([CH3:9])[CH3:10])[cH:22]1)=[O:20]>CCO.[K+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]([CH3:9])([CH3:10])[O:11][c:12]1[cH:13][cH:14][cH:15][c:16]([CH2:17][CH2:18][C:19](=[O:20])[OH:21])[cH:22]1\"}",
"molecule": {
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},
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{
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{
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{
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}