Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCn1nc(C)cc1C(=O)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)ccc1F
InChiKey
NDEDXJOZRFZSIG-UHFFFAOYSA-N
Route Content Hash
a9949453758a32485aad3d76b828426c5398dd28a1ee7bc80bc3d33c5d99f605
Route Signature
e6dec2d300129bce1990927a9e59794b13324fa368654db92380878e30f20f62
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07z201mv5idd5oxj1b4q",
"signature": "e6dec2d300129bce1990927a9e59794b13324fa368654db92380878e30f20f62",
"contentHash": "a9949453758a32485aad3d76b828426c5398dd28a1ee7bc80bc3d33c5d99f605",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07z201mu5iddd06gd2us",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00934",
"moleculeId": "bgl9f9xkhyew1wqs10eaw1zm",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "bgl9f9xkhyew1wqs10eaw1zm",
"inchikey": "NDEDXJOZRFZSIG-UHFFFAOYSA-N",
"smiles": "COCCn1nc(C)cc1C(=O)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)ccc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07z201mw5iddbsiw3eyp",
"routeId": "cmisc07z201mv5idd5oxj1b4q",
"moleculeId": "bgl9f9xkhyew1wqs10eaw1zm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100273788A1;1721;965529\",\"rsmi\":\"O[C:11]([c:10]1[n:5]([CH2:4][CH2:3][O:2][CH3:1])[n:6][c:7]([CH3:8])[cH:9]1)=[O:12].[NH2:13][c:14]1[c:15]([F:16])[cH:17][cH:18][c:19]([O:20][c:21]2[n:22][n:23]3[cH:24][c:25]([NH:26][C:27](=[O:28])[CH:29]4[CH2:30][CH2:31]4)[n:32][c:33]3[cH:34][cH:35]2)[cH:36]1>C1CCOC1.CC(=O)N(C)C.CN(C)C=O.O=C(Cl)C(=O)Cl>[CH3:1][O:2][CH2:3][CH2:4][n:5]1[n:6][c:7]([CH3:8])[cH:9][c:10]1[C:11](=[O:12])[NH:13][c:14]1[c:15]([F:16])[cH:17][cH:18][c:19]([O:20][c:21]2[n:22][n:23]3[cH:24][c:25]([NH:26][C:27](=[O:28])[CH:29]4[CH2:30][CH2:31]4)[n:32][c:33]3[cH:34][cH:35]2)[cH:36]1\"}",
"molecule": {
"id": "bgl9f9xkhyew1wqs10eaw1zm",
"inchikey": "NDEDXJOZRFZSIG-UHFFFAOYSA-N",
"smiles": "COCCn1nc(C)cc1C(=O)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)ccc1F"
},
"children": [
{
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"parentId": "cmisc07z201mw5iddbsiw3eyp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100273788A1;0931;965283\",\"rsmi\":\"CC[O:13][C:11]([c:10]1[n:5]([CH2:4][CH2:3][O:2][CH3:1])[n:6][c:7]([CH3:8])[cH:9]1)=[O:12]>C1CCOC1.CCOC(C)=O.Cl.[Na+].O>[CH3:1][O:2][CH2:3][CH2:4][n:5]1[n:6][c:7]([CH3:8])[cH:9][c:10]1[C:11](=[O:12])[OH:13]\"}",
"molecule": {
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"smiles": "COCCn1nc(C)cc1C(=O)O"
},
"children": [
{
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"parentId": "cmisc07z301mx5iddbs8cfkx1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100273788A1;0931;965282\",\"rsmi\":\"Br[CH2:12][CH2:13][O:14][CH3:15].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([CH3:9])[n:10][nH:11]1>CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([CH3:9])[n:10][n:11]1[CH2:12][CH2:13][O:14][CH3:15]\"}",
"molecule": {
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"inchikey": "MKVPBDRQSVUICR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C)nn1CCOC"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"smiles": "CCOC(=O)c1cc(C)[nH]n1"
},
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},
{
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"molecule": {
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"inchikey": "YZUPZGFPHUVJKC-UHFFFAOYSA-N",
"smiles": "COCCBr"
},
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}
]
}
]
},
{
"id": "cmisc07z301my5iddi11wkgkc",
"routeId": "cmisc07z201mv5idd5oxj1b4q",
"moleculeId": "vasqohyxww6ttthkhw384w3o",
"parentId": "cmisc07z201mw5iddbsiw3eyp",
"isLeaf": false,
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"metadata": "{\"ID\":\"US20100273788A1;1310;965404\",\"rsmi\":\"I[c:9]1[n:10][n:11]2[cH:12][c:13]([NH:14][C:15](=[O:16])[CH:17]3[CH2:18][CH2:19]3)[n:20][c:21]2[cH:22][cH:23]1.[NH2:1][c:2]1[c:3]([F:4])[cH:5][cH:6][c:7]([OH:8])[cH:24]1>C1CCOC1.CCOC(C)=O.CN(C)C=O.O.O=C(O)O.Cl.[K+].[K+].[Na+]>[NH2:1][c:2]1[c:3]([F:4])[cH:5][cH:6][c:7]([O:8][c:9]2[n:10][n:11]3[cH:12][c:13]([NH:14][C:15](=[O:16])[CH:17]4[CH2:18][CH2:19]4)[n:20][c:21]3[cH:22][cH:23]2)[cH:24]1\"}",
"molecule": {
"id": "vasqohyxww6ttthkhw384w3o",
"inchikey": "HHCQVHZOJVLHIX-UHFFFAOYSA-N",
"smiles": "Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)ccc1F"
},
"children": [
{
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"molecule": {
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"smiles": "Nc1cc(O)ccc1F"
},
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},
{
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"metadata": "{\"ID\":\"US20100273788A1;0870;965258\",\"rsmi\":\"Cl[C:2](=[O:1])[CH:14]1[CH2:15][CH2:16]1.[NH2:3][c:4]1[cH:5][n:6]2[n:7][c:8]([I:9])[cH:10][cH:11][c:12]2[n:13]1>CC(=O)N(C)C.O>[O:1]=[C:2]([NH:3][c:4]1[cH:5][n:6]2[n:7][c:8]([I:9])[cH:10][cH:11][c:12]2[n:13]1)[CH:14]1[CH2:15][CH2:16]1\"}",
"molecule": {
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"inchikey": "UNNFRMZWZRJHBF-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cn2nc(I)ccc2n1)C1CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100273788A1;0864;965256\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][c:2]1[cH:3][n:4]2[n:5][c:6]([I:7])[cH:8][cH:9][c:10]2[n:11]1>CCOC(C)=O.CCOC(C)=O.CCOCC.Cl>[NH2:1][c:2]1[cH:3][n:4]2[n:5][c:6]([I:7])[cH:8][cH:9][c:10]2[n:11]1\"}",
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"smiles": "Nc1cn2nc(I)ccc2n1"
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{
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}
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{
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}
]
}
}