Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC[C@@H](C)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)c(C)ccc2c1=O
InChiKey
PSTNSIKFKNCGHB-CQSZACIVSA-N
Route Content Hash
aca1acc7ed5eb7999a5c3e01fc9ab0ff6d25e8aed829181b0a8c64683d51fef1
Route Signature
97fbb80a8d24202c51d648b25a13cf8867a85010e4930e4277c0b49a22b2d9bf
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc047g00r73odd67i9h1ry",
"signature": "97fbb80a8d24202c51d648b25a13cf8867a85010e4930e4277c0b49a22b2d9bf",
"contentHash": "aca1acc7ed5eb7999a5c3e01fc9ab0ff6d25e8aed829181b0a8c64683d51fef1",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc047g00r63oddm7kyv7ac",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00215",
"moleculeId": "v3klwkpjii0sfhnqrgykwpw6",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "v3klwkpjii0sfhnqrgykwpw6",
"inchikey": "PSTNSIKFKNCGHB-CQSZACIVSA-N",
"smiles": "CNC[C@@H](C)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)c(C)ccc2c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc047h00r83oddojftikfa",
"routeId": "cmisc047g00r73odd67i9h1ry",
"moleculeId": "v3klwkpjii0sfhnqrgykwpw6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08093265B2;0719;1147154\",\"rsmi\":\"C=CC[N:2]([CH3:1])[CH2:3][C@@H:4]([CH3:5])[n:6]1[cH:7][cH:8][c:9]2[c:10]([NH:11][C:12](=[O:13])[CH2:14][c:15]3[cH:16][c:17]([F:18])[c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]3)[c:26]([CH3:27])[cH:28][cH:29][c:30]2[c:31]1=[O:32]>CN1C(=O)CC(=O)N(C)C1=O.ClCCl.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][NH:2][CH2:3][C@@H:4]([CH3:5])[n:6]1[cH:7][cH:8][c:9]2[c:10]([NH:11][C:12](=[O:13])[CH2:14][c:15]3[cH:16][c:17]([F:18])[c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]3)[c:26]([CH3:27])[cH:28][cH:29][c:30]2[c:31]1=[O:32]\"}",
"molecule": {
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"smiles": "CNC[C@@H](C)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)c(C)ccc2c1=O"
},
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{
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"molecule": {
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},
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{
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"molecule": {
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"inchikey": "OZNWSPXRSIWRAQ-CQSZACIVSA-N",
"smiles": "Cc1ccc2c(=O)n([C@H](C)COS(C)(=O)=O)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1"
},
"children": [
{
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"molecule": {
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{
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"metadata": "{\"ID\":\"US08093265B2;0636;1147133\",\"rsmi\":\"CC(=O)[O:12][CH2:11][C@H:9]([n:8]1[c:6](=[O:7])[c:5]2[cH:4][cH:3][c:2]([CH3:1])[c:16]([NH:17][C:18](=[O:19])[CH2:20][c:21]3[cH:22][c:23]([F:24])[c:25]([C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]3)[c:15]2[cH:14][cH:13]1)[CH3:10]>CO.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6](=[O:7])[n:8]([C@H:9]([CH3:10])[CH2:11][OH:12])[cH:13][cH:14][c:15]2[c:16]1[NH:17][C:18](=[O:19])[CH2:20][c:21]1[cH:22][c:23]([F:24])[c:25]([C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US08093265B2;0634;1147132\",\"rsmi\":\"O[C:14](=[O:15])[CH2:16][c:17]1[cH:18][c:19]([F:20])[c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]1.[CH3:1][C:2](=[O:3])[O:4][CH2:5][C@@H:6]([CH3:7])[n:8]1[cH:9][cH:10][c:11]2[c:12]([NH2:13])[c:28]([CH3:29])[cH:30][cH:31][c:32]2[c:33]1=[O:34]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][C:2](=[O:3])[O:4][CH2:5][C@@H:6]([CH3:7])[n:8]1[cH:9][cH:10][c:11]2[c:12]([NH:13][C:14](=[O:15])[CH2:16][c:17]3[cH:18][c:19]([F:20])[c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]3)[c:28]([CH3:29])[cH:30][cH:31][c:32]2[c:33]1=[O:34]\"}",
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{
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}