Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(Nc1ncnc2[nH]cnc12)c1nc2cccc(C)n2c(=O)c1-c1cncc(F)c1
InChiKey
SBXYNLLYXZFXHQ-UHFFFAOYSA-N
Route Content Hash
d43284842ef85661b14ec7b9afa95053916c9f420f08187b01d54ddf503ec399
Route Signature
fe14b350e4d423698b60435617e019aae0d372ee29e8bd95845072b092292b1a
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": "cmisc0azx048g7qddupgq0qaz",
"signature": "fe14b350e4d423698b60435617e019aae0d372ee29e8bd95845072b092292b1a",
"contentHash": "d43284842ef85661b14ec7b9afa95053916c9f420f08187b01d54ddf503ec399",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0azx048f7qddyg24pi0n",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00194",
"moleculeId": "g573fut6m19evntjvvzg5ykh",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "SBXYNLLYXZFXHQ-UHFFFAOYSA-N",
"smiles": "CCC(Nc1ncnc2[nH]cnc12)c1nc2cccc(C)n2c(=O)c1-c1cncc(F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "g573fut6m19evntjvvzg5ykh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09434746B2;0332;1802491\",\"rsmi\":\"I[c:15]1[c:14]([CH:3]([CH2:2][CH3:1])[NH:4][c:5]2[c:6]3[n:7][cH:8][nH:9][c:10]3[n:11][cH:12][n:13]2)[n:32][c:31]2[n:25]([c:23]1=[O:24])[c:26]([CH3:27])[cH:28][cH:29][cH:30]2.OB(O)[c:16]1[cH:17][c:18]([F:19])[cH:20][n:21][cH:22]1>C1COCCO1.CCOC(C)=O.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][CH:3]([NH:4][c:5]1[c:6]2[n:7][cH:8][nH:9][c:10]2[n:11][cH:12][n:13]1)[c:14]1[c:15](-[c:16]2[cH:17][c:18]([F:19])[cH:20][n:21][cH:22]2)[c:23](=[O:24])[n:25]2[c:26]([CH3:27])[cH:28][cH:29][cH:30][c:31]2[n:32]1\"}",
"molecule": {
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"smiles": "CCC(Nc1ncnc2[nH]cnc12)c1nc2cccc(C)n2c(=O)c1-c1cncc(F)c1"
},
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"isLeaf": false,
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"metadata": "{\"ID\":\"US09434746B2;0331;1802490\",\"rsmi\":\"Br[c:5]1[c:6]2[n:7][cH:8][nH:9][c:10]2[n:11][cH:12][n:13]1.[CH3:1][CH2:2][CH:3]([NH2:4])[c:14]1[c:15]([I:16])[c:17](=[O:18])[n:19]2[c:20]([CH3:21])[cH:22][cH:23][cH:24][c:25]2[n:26]1>CCN(C(C)C)C(C)C.CCO>[CH3:1][CH2:2][CH:3]([NH:4][c:5]1[c:6]2[n:7][cH:8][nH:9][c:10]2[n:11][cH:12][n:13]1)[c:14]1[c:15]([I:16])[c:17](=[O:18])[n:19]2[c:20]([CH3:21])[cH:22][cH:23][cH:24][c:25]2[n:26]1\"}",
"molecule": {
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},
"children": [
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"molecule": {
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},
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},
{
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"metadata": "{\"ID\":\"US09434746B2;0330;1802489\",\"rsmi\":\"[N-]=[N+]=[N:4][CH:3]([CH2:2][CH3:1])[c:5]1[c:6]([I:7])[c:8](=[O:9])[n:10]2[c:11]([CH3:12])[cH:13][cH:14][cH:15][c:16]2[n:17]1>C1CCOC1.CCOC(C)=O.CP(C)C.O>[CH3:1][CH2:2][CH:3]([NH2:4])[c:5]1[c:6]([I:7])[c:8](=[O:9])[n:10]2[c:11]([CH3:12])[cH:13][cH:14][cH:15][c:16]2[n:17]1\"}",
"molecule": {
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"smiles": "CCC(N)c1nc2cccc(C)n2c(=O)c1I"
},
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"metadata": "{\"ID\":\"US09434746B2;0325;1802485\",\"rsmi\":\"Br[CH:3]([CH2:2][CH3:1])[c:7]1[c:8]([I:9])[c:10](=[O:11])[n:12]2[c:13]([CH3:14])[cH:15][cH:16][cH:17][c:18]2[n:19]1.[N-:4]=[N+:5]=[N-:6]>CCOC(C)=O.CN(C)C=O.[Na+]>[CH3:1][CH2:2][CH:3]([N:4]=[N+:5]=[N-:6])[c:7]1[c:8]([I:9])[c:10](=[O:11])[n:12]2[c:13]([CH3:14])[cH:15][cH:16][cH:17][c:18]2[n:19]1\"}",
"molecule": {
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"smiles": "CCC(N=[N+]=[N-])c1nc2cccc(C)n2c(=O)c1I"
},
"children": [
{
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"metadata": "{\"ID\":\"US09434746B2;0324;1802484\",\"rsmi\":\"O=C1CCC(=O)N1[I:7].[CH3:1][CH2:2][CH:3]([Br:4])[c:5]1[cH:6][c:8](=[O:9])[n:10]2[c:11]([CH3:12])[cH:13][cH:14][cH:15][c:16]2[n:17]1>CC#N>[CH3:1][CH2:2][CH:3]([Br:4])[c:5]1[c:6]([I:7])[c:8](=[O:9])[n:10]2[c:11]([CH3:12])[cH:13][cH:14][cH:15][c:16]2[n:17]1\"}",
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"metadata": "{\"ID\":\"US09434746B2;0323;1802483\",\"rsmi\":\"CO[C:7]([CH2:6][C:5](=O)[CH:3]([CH2:2][CH3:1])[Br:4])=[O:8].[n:9]1[c:10]([CH3:11])[cH:12][cH:13][cH:14][c:15]1[NH2:16]>[Na+].O>[CH3:1][CH2:2][CH:3]([Br:4])[c:5]1[cH:6][c:7](=[O:8])[n:9]2[c:10]([CH3:11])[cH:12][cH:13][cH:14][c:15]2[n:16]1\"}",
"molecule": {
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"metadata": "{\"ID\":\"US09434746B2;0322;1802482\",\"rsmi\":\"Br[Br:4].[CH3:1][CH2:2][CH2:3][C:5](=[O:6])[CH2:7][C:8](=[O:9])[O:10][CH3:11]>ClC(Cl)Cl>[CH3:1][CH2:2][CH:3]([Br:4])[C:5](=[O:6])[CH2:7][C:8](=[O:9])[O:10][CH3:11]\"}",
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{
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{
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}