Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1c(C2CCCCC2)cc2cc(N)ccc21
InChiKey
DKADOVUVXZNITD-UHFFFAOYSA-N
Route Content Hash
25d7641e62683c65847464ea2aa568680f2c38d08f60eebc34f1dd0ace6f426c
Route Signature
ed9bc16c7f4db15172a4376705a258cb3547443b94f08c5ad8a0a5e5b16425d5
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00hl037c19ddacxgtybu",
"signature": "ed9bc16c7f4db15172a4376705a258cb3547443b94f08c5ad8a0a5e5b16425d5",
"contentHash": "25d7641e62683c65847464ea2aa568680f2c38d08f60eebc34f1dd0ace6f426c",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00hl037b19ddbidmot5r",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00345",
"moleculeId": "u6lsmpq4fxs4dhu7ldpwkqza",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "u6lsmpq4fxs4dhu7ldpwkqza",
"inchikey": "DKADOVUVXZNITD-UHFFFAOYSA-N",
"smiles": "CCn1c(C2CCCCC2)cc2cc(N)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00hm037d19ddulh01toa",
"routeId": "cmisc00hl037c19ddacxgtybu",
"moleculeId": "u6lsmpq4fxs4dhu7ldpwkqza",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158269A1;0182;1384420\",\"rsmi\":\"O=[N+:8]([O-])[c:7]1[cH:6][cH:5][c:4]2[n:3]([CH2:2][CH3:1])[c:12]([CH:13]3[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18]3)[cH:11][c:10]2[cH:9]1>CCO.[Pd]>[CH3:1][CH2:2][n:3]1[c:4]2[cH:5][cH:6][c:7]([NH2:8])[cH:9][c:10]2[cH:11][c:12]1[CH:13]1[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18]1\"}",
"molecule": {
"id": "u6lsmpq4fxs4dhu7ldpwkqza",
"inchikey": "DKADOVUVXZNITD-UHFFFAOYSA-N",
"smiles": "CCn1c(C2CCCCC2)cc2cc(N)ccc21"
},
"children": [
{
"id": "cmisc00hm037e19ddg6zi3b3w",
"routeId": "cmisc00hl037c19ddacxgtybu",
"moleculeId": "ggq36x814wfa7eot1byfqfqg",
"parentId": "cmisc00hm037d19ddulh01toa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158269A1;0180;1384419\",\"rsmi\":\"I[CH2:2][CH3:1].[nH:3]1[c:4]2[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12]2[cH:13][c:14]1[CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1>CN(C)C=O.O=C(O)O.[Na+]>[CH3:1][CH2:2][n:3]1[c:4]2[cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12]2[cH:13][c:14]1[CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1\"}",
"molecule": {
"id": "ggq36x814wfa7eot1byfqfqg",
"inchikey": "KWRRMLVKMUUSOD-UHFFFAOYSA-N",
"smiles": "CCn1c(C2CCCCC2)cc2cc([N+](=O)[O-])ccc21"
},
"children": [
{
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"moleculeId": "cvxk5awy9cqfvyf8h37ho2c0",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cvxk5awy9cqfvyf8h37ho2c0",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"children": []
},
{
"id": "cmisc00hn037g19ddbo9i8afv",
"routeId": "cmisc00hl037c19ddacxgtybu",
"moleculeId": "o8zzlwa5zrlo8y9t2ac8ity7",
"parentId": "cmisc00hm037e19ddg6zi3b3w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158269A1;0178;1384418\",\"rsmi\":\"CS(=O)(=O)[n:8]1[c:7]2[cH:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:18][c:17]2[cH:16][c:9]1[CH:10]1[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.O.F>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]2[nH:8][c:9]([CH:10]3[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]3)[cH:16][c:17]2[cH:18]1\"}",
"molecule": {
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"inchikey": "CEZBRURXBKQSAJ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc2[nH]c(C3CCCCC3)cc2c1"
},
"children": [
{
"id": "cmisc00hn037h19ddfr6hlbar",
"routeId": "cmisc00hl037c19ddacxgtybu",
"moleculeId": "dz8k20ft5e98suloos1t82vk",
"parentId": "cmisc00hn037g19ddbo9i8afv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158269A1;0176;1384417\",\"rsmi\":\"I[c:14]1[c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13]1.[CH:15]#[C:16][CH:17]1[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22]1>CCN(CC)CC.CCOC(C)=O.CN(C)C=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[CH3:1][S:2](=[O:3])(=[O:4])[n:5]1[c:6]2[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]2[cH:15][c:16]1[CH:17]1[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22]1\"}",
"molecule": {
"id": "dz8k20ft5e98suloos1t82vk",
"inchikey": "ZHAUVKNYECDONZ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)n1c(C2CCCCC2)cc2cc([N+](=O)[O-])ccc21"
},
"children": [
{
"id": "cmisc00hn037i19ddpw13r38u",
"routeId": "cmisc00hl037c19ddacxgtybu",
"moleculeId": "l8g38iktag23rptntzhiewou",
"parentId": "cmisc00hn037h19ddfr6hlbar",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l8g38iktag23rptntzhiewou",
"inchikey": "SSDZYLQUYMOSAK-UHFFFAOYSA-N",
"smiles": "C#CC1CCCCC1"
},
"children": []
},
{
"id": "cmisc00hn037j19dd7eyjv0jz",
"routeId": "cmisc00hl037c19ddacxgtybu",
"moleculeId": "dtfrceydhvpe2xqsbyggrc0n",
"parentId": "cmisc00hn037h19ddfr6hlbar",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158269A1;0174;1384416\",\"rsmi\":\"CS(=O)(=O)[N:5]([S:2]([CH3:1])(=[O:3])=[O:4])[c:6]1[c:7]([I:8])[cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1>CCO.O.[Li+].O>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([I:8])[cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "dtfrceydhvpe2xqsbyggrc0n",
"inchikey": "BXRLNVJONDVTMW-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1I"
},
"children": [
{
"id": "cmisc00hn037k19ddzhah5fyu",
"routeId": "cmisc00hl037c19ddacxgtybu",
"moleculeId": "wke8t91ilktfh2gxj21li06h",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158269A1;0172;1384415\",\"rsmi\":\"CCN(CC)C[CH3:17].Cl[S:2]([CH3:1])(=[O:3])=[O:4].[NH2:5][c:6]1[c:7]([I:8])[cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1>ClCCl.Cl.N>[CH3:1][S:2](=[O:3])(=[O:4])[N:5]([c:6]1[c:7]([I:8])[cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1)[S:16]([CH3:17])(=[O:18])=[O:19]\"}",
"molecule": {
"id": "wke8t91ilktfh2gxj21li06h",
"inchikey": "UJOLMBCBEPDZSF-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)N(c1ccc([N+](=O)[O-])cc1I)S(C)(=O)=O"
},
"children": [
{
"id": "cmisc00hn037l19ddttzqlhoa",
"routeId": "cmisc00hl037c19ddacxgtybu",
"moleculeId": "c3cv2fhv6fzj8g34c4kxc50u",
"parentId": "cmisc00hn037k19ddzhah5fyu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "ZMANZCXQSJIPKH-UHFFFAOYSA-N",
"smiles": "CCN(CC)CC"
},
"children": []
},
{
"id": "cmisc00hn037m19ddhenof3p7",
"routeId": "cmisc00hl037c19ddacxgtybu",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc00hn037k19ddzhah5fyu",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "CS(=O)(=O)Cl"
},
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{
"id": "cmisc00hn037n19dd0e9r3elq",
"routeId": "cmisc00hl037c19ddacxgtybu",
"moleculeId": "ibfznly7jo5ne1x2ztugrulc",
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"metadata": null,
"molecule": {
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"inchikey": "LOLSEMNGXKAZBZ-UHFFFAOYSA-N",
"smiles": "Nc1ccc([N+](=O)[O-])cc1I"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
}