Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@H](N)C2)nc1C
InChiKey
FMEGPCLKZSCHCJ-ZYHUDNBSSA-N
Route Content Hash
9b5532aa735d9b0ccde6f34cd9f18e767430abeec7a15a44353e638488ddc490
Route Signature
cf54a6ba9cf62048101cb92a365fcae78376f7da6f90c37cf280d708747055e2
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": "cmisc085o02bs5iddqmy1ha11",
"signature": "cf54a6ba9cf62048101cb92a365fcae78376f7da6f90c37cf280d708747055e2",
"contentHash": "9b5532aa735d9b0ccde6f34cd9f18e767430abeec7a15a44353e638488ddc490",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc085o02br5iddgq31w2r4",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00734",
"moleculeId": "atwwq56epnu2jtax6tl5guue",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "atwwq56epnu2jtax6tl5guue",
"inchikey": "FMEGPCLKZSCHCJ-ZYHUDNBSSA-N",
"smiles": "CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@H](N)C2)nc1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc085p02bt5iddc0l0rm0r",
"routeId": "cmisc085o02bs5iddqmy1ha11",
"moleculeId": "atwwq56epnu2jtax6tl5guue",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08927588B2;1002;1564866\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:27][C@H:26]1[C@H:14]([NH:15][C:16](=[O:17])[c:18]2[n:19][c:20]([Cl:21])[c:22]([CH2:23][CH3:24])[nH:25]2)[CH2:13][CH2:12][N:11]([c:10]2[n:9][c:7]([CH3:8])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[s:29]2)[CH2:28]1>Br.CC(=O)O.Cc1ncsc1C(=O)O.O=C(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][C@@H:14]([NH:15][C:16](=[O:17])[c:18]3[n:19][c:20]([Cl:21])[c:22]([CH2:23][CH3:24])[nH:25]3)[C@H:26]([NH2:27])[CH2:28]2)[s:29]1\"}",
"molecule": {
"id": "atwwq56epnu2jtax6tl5guue",
"inchikey": "FMEGPCLKZSCHCJ-ZYHUDNBSSA-N",
"smiles": "CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@H](N)C2)nc1C"
},
"children": [
{
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"moleculeId": "geybj05ah0bdjqkdhakka2hl",
"parentId": "cmisc085p02bt5iddc0l0rm0r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08927588B2;0996;1564865\",\"rsmi\":\"Br[c:10]1[n:9][c:7]([CH3:8])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[s:39]1.CC(C)(C)OC(=O)[N:11]1[CH2:12][CH2:13][C@@H:14]([NH:15][C:16](=[O:17])[c:18]2[n:19][c:20]([Cl:21])[c:22]([CH2:23][CH3:24])[nH:25]2)[C@H:26]([NH:27][C:28](=[O:29])[O:30][CH2:31][c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[CH2:38]1>O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][C@@H:14]([NH:15][C:16](=[O:17])[c:18]3[n:19][c:20]([Cl:21])[c:22]([CH2:23][CH3:24])[nH:25]3)[C@H:26]([NH:27][C:28](=[O:29])[O:30][CH2:31][c:32]3[cH:33][cH:34][cH:35][cH:36][cH:37]3)[CH2:38]2)[s:39]1\"}",
"molecule": {
"id": "geybj05ah0bdjqkdhakka2hl",
"inchikey": "DVSHRAXNBIAJDB-RTBURBONSA-N",
"smiles": "CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@H](NC(=O)OCc3ccccc3)C2)nc1C"
},
"children": [
{
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"parentId": "cmisc085p02bu5idd7evqfp99",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "CFBIOWPDDZPIDP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(Br)nc1C"
},
"children": []
},
{
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"template": null,
"metadata": "{\"ID\":\"US08927588B2;0994;1564864\",\"rsmi\":\"O[C:8]([c:7]1[n:6][c:4]([Cl:5])[c:3]([CH2:2][CH3:1])[nH:35]1)=[O:9].[NH2:10][C@@H:11]1[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22][C@H:23]1[NH:24][C:25](=[O:26])[O:27][CH2:28][c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1>CCN=C=NCCCN(C)C.Cl.On1nnc2ccccc21>[CH3:1][CH2:2][c:3]1[c:4]([Cl:5])[n:6][c:7]([C:8](=[O:9])[NH:10][C@@H:11]2[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22][C@H:23]2[NH:24][C:25](=[O:26])[O:27][CH2:28][c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[nH:35]1\"}",
"molecule": {
"id": "b5z84draewzt42p7osgl3izb",
"inchikey": "GWNGZXXQEQYGIO-QZTJIDSGSA-N",
"smiles": "CCc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2NC(=O)OCc2ccccc2)nc1Cl"
},
"children": [
{
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"routeId": "cmisc085o02bs5iddqmy1ha11",
"moleculeId": "p1loudimbfy4u3orzo5omq3y",
"parentId": "cmisc085p02bw5idda6jwvhaw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08927588B2;0993;1564863\",\"rsmi\":\"[N-]=[N+]=[N:12][C@@H:11]1[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:25][C@H:13]1[NH:14][C:15](=[O:16])[O:17][CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1>C1CCOC1.CO.Cl[Ni]Cl.O.O.O=C(O)O.B.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C@@H:11]([NH2:12])[C@H:13]([NH:14][C:15](=[O:16])[O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[CH2:25]1\"}",
"molecule": {
"id": "p1loudimbfy4u3orzo5omq3y",
"inchikey": "DMTGNUNYYRIFOC-HUUCEWRRSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC[C@@H](N)[C@H](NC(=O)OCc2ccccc2)C1"
},
"children": [
{
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"isLeaf": true,
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"metadata": null,
"molecule": {
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"inchikey": "MTDMXKUAYZWFGP-HUUCEWRRSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC[C@@H](N=[N+]=[N-])[C@H](NC(=O)OCc2ccccc2)C1"
},
"children": []
}
]
},
{
"id": "cmisc085p02by5iddjgl7giqi",
"routeId": "cmisc085o02bs5iddqmy1ha11",
"moleculeId": "nof872nyrl4f7v1yvws5trqq",
"parentId": "cmisc085p02bw5idda6jwvhaw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08927588B2;0267;1564753\",\"rsmi\":\"CC[O:10][C:8]([c:7]1[n:6][c:4]([Cl:5])[c:3]([CH2:2][CH3:1])[nH:11]1)=[O:9]>CO.ClCCl.[Li+].O>[CH3:1][CH2:2][c:3]1[c:4]([Cl:5])[n:6][c:7]([C:8](=[O:9])[OH:10])[nH:11]1\"}",
"molecule": {
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"smiles": "CCc1[nH]c(C(=O)O)nc1Cl"
},
"children": [
{
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"metadata": "{\"ID\":\"US08927588B2;0265;1564752\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:9].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:10]([CH2:11][CH3:12])[nH:13]1>ClC(Cl)Cl.O=C(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][c:8]([Cl:9])[c:10]([CH2:11][CH3:12])[nH:13]1\"}",
"molecule": {
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},
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{
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]
}
]
}
]
}
]
}
]
}
}