Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)N(CC(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)S(=O)(=O)c1ccc(F)cc1
InChiKey
USAKNJFJFIOYMS-UHFFFAOYSA-N
Route Content Hash
f9e347cd866880bfa78e799df96f18558d690b82246d205a81ad3baab80b7ee7
Route Signature
48355c14c5a275d36cb00eb193c9ff4e3681ddf6334e91681ad3b6c846d06d0a
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": "cmisc07yq01l95iddi4upvhuo",
"signature": "48355c14c5a275d36cb00eb193c9ff4e3681ddf6334e91681ad3b6c846d06d0a",
"contentHash": "f9e347cd866880bfa78e799df96f18558d690b82246d205a81ad3baab80b7ee7",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07yq01l85iddw74l9402",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01381",
"moleculeId": "w59ub7zetp1vjq5vi8ev0npo",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "w59ub7zetp1vjq5vi8ev0npo",
"inchikey": "USAKNJFJFIOYMS-UHFFFAOYSA-N",
"smiles": "CC(C)N(CC(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)S(=O)(=O)c1ccc(F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07yr01la5iddgexy3i8v",
"routeId": "cmisc07yq01l95iddi4upvhuo",
"moleculeId": "w59ub7zetp1vjq5vi8ev0npo",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150197509A1;0583;1722737\",\"rsmi\":\"O[C:6]([CH2:5][N:4]([CH:2]([CH3:1])[CH3:3])[S:26](=[O:27])(=[O:28])[c:29]1[cH:30][cH:31][c:32]([F:33])[cH:34][cH:35]1)=[O:7].[NH2:8][CH2:9][c:10]1[n:11][cH:12][n:13][c:14](-[c:15]2[cH:16][cH:17][c:18]([C:19]([F:20])([F:21])[F:22])[n:23][cH:24]2)[cH:25]1>>[CH3:1][CH:2]([CH3:3])[N:4]([CH2:5][C:6](=[O:7])[NH:8][CH2:9][c:10]1[n:11][cH:12][n:13][c:14](-[c:15]2[cH:16][cH:17][c:18]([C:19]([F:20])([F:21])[F:22])[n:23][cH:24]2)[cH:25]1)[S:26](=[O:27])(=[O:28])[c:29]1[cH:30][cH:31][c:32]([F:33])[cH:34][cH:35]1\"}",
"molecule": {
"id": "w59ub7zetp1vjq5vi8ev0npo",
"inchikey": "USAKNJFJFIOYMS-UHFFFAOYSA-N",
"smiles": "CC(C)N(CC(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)S(=O)(=O)c1ccc(F)cc1"
},
"children": [
{
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"routeId": "cmisc07yq01l95iddi4upvhuo",
"moleculeId": "ruec6jarv879ujctfart3a5h",
"parentId": "cmisc07yr01la5iddgexy3i8v",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150197509A1;0635;1722772\",\"rsmi\":\"C[O:8][C:6]([CH2:5][N:4]([CH:2]([CH3:1])[CH3:3])[S:9](=[O:10])(=[O:11])[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1)=[O:7]>C1CCOC1.O.[Li+].O>[CH3:1][CH:2]([CH3:3])[N:4]([CH2:5][C:6](=[O:7])[OH:8])[S:9](=[O:10])(=[O:11])[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1\"}",
"molecule": {
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"inchikey": "PPZCMLQRAJNTOP-UHFFFAOYSA-N",
"smiles": "CC(C)N(CC(=O)O)S(=O)(=O)c1ccc(F)cc1"
},
"children": [
{
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"moleculeId": "s1ytqs4nxyaei20baby4wdzt",
"parentId": "cmisc07yr01lb5iddowb85koc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150197509A1;0634;1722771\",\"rsmi\":\"Cl[S:10](=[O:11])(=[O:12])[c:13]1[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][NH:6][CH:7]([CH3:8])[CH3:9]>CCN(C(C)C)C(C)C.CN(C)c1ccncc1.ClCCl>[CH3:1][O:2][C:3](=[O:4])[CH2:5][N:6]([CH:7]([CH3:8])[CH3:9])[S:10](=[O:11])(=[O:12])[c:13]1[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]1\"}",
"molecule": {
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"inchikey": "GCCPEGVEWFUGIS-UHFFFAOYSA-N",
"smiles": "COC(=O)CN(C(C)C)S(=O)(=O)c1ccc(F)cc1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150197509A1;0633;1722770\",\"rsmi\":\"Br[CH2:5][C:3]([O:2][CH3:1])=[O:4].[NH2:6][CH:7]([CH3:8])[CH3:9]>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][NH:6][CH:7]([CH3:8])[CH3:9]\"}",
"molecule": {
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"inchikey": "JFDSZJZAEPWYJL-UHFFFAOYSA-N",
"smiles": "COC(=O)CNC(C)C"
},
"children": [
{
"id": "cmisc07ys01lj5iddqjvl2gz6",
"routeId": "cmisc07yq01l95iddi4upvhuo",
"moleculeId": "wmnl6in2802zw23wktplo34h",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "JJWLVOIRVHMVIS-UHFFFAOYSA-N",
"smiles": "CC(C)N"
},
"children": []
},
{
"id": "cmisc07ys01lk5iddejotaf5q",
"routeId": "cmisc07yq01l95iddi4upvhuo",
"moleculeId": "uahxkgyifeepsggk4g6ncj96",
"parentId": "cmisc07yr01lf5idd3yptbos6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uahxkgyifeepsggk4g6ncj96",
"inchikey": "YDCHPLOFQATIDS-UHFFFAOYSA-N",
"smiles": "COC(=O)CBr"
},
"children": []
}
]
},
{
"id": "cmisc07ys01lg5iddnr9ye9ma",
"routeId": "cmisc07yq01l95iddi4upvhuo",
"moleculeId": "hds5hyjc83wdls8tvasreart",
"parentId": "cmisc07yr01ld5idd03z4b4nm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hds5hyjc83wdls8tvasreart",
"inchikey": "BFXHJFKKRGVUMU-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccc(F)cc1"
},
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}
]
}
]
},
{
"id": "cmisc07yr01lc5iddqdivoshb",
"routeId": "cmisc07yq01l95iddi4upvhuo",
"moleculeId": "q1rglnlhfa2b1cp66zqfzf9s",
"parentId": "cmisc07yr01la5iddgexy3i8v",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150197509A1;0582;1722736\",\"rsmi\":\"[N:1]#[C:2][c:3]1[n:4][cH:5][n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[n:16][cH:17]2)[cH:18]1>CCO.[H][H].[Pd]>[NH2:1][CH2:2][c:3]1[n:4][cH:5][n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[n:16][cH:17]2)[cH:18]1\"}",
"molecule": {
"id": "q1rglnlhfa2b1cp66zqfzf9s",
"inchikey": "GUVJJZHGUBAILY-UHFFFAOYSA-N",
"smiles": "NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20150197509A1;0581;1722735\",\"rsmi\":\"Cl[c:3]1[n:4][cH:5][n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[n:16][cH:17]2)[cH:18]1.[N:1]#[CH:2]>CC#N.CCCC[N+](CCCC)(CCCC)CCCC.CCN(CC)CC.CCOCC>[N:1]#[C:2][c:3]1[n:4][cH:5][n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[n:16][cH:17]2)[cH:18]1\"}",
"molecule": {
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"inchikey": "DJVNFLRRQADOHZ-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(-c2ccc(C(F)(F)F)nc2)ncn1"
},
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{
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"molecule": {
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"smiles": "C#N"
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{
"id": "cmisc07ys01li5idd2cfszybu",
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"molecule": {
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"smiles": "FC(F)(F)c1ccc(-c2cc(Cl)ncn2)cn1"
},
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}
]
}
]
}
]
}
}