Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1ncc2[nH]c3ncccc3c2c1OC1CCN(CC(F)F)CC1
InChiKey
RBVVHUCGPVGESG-UHFFFAOYSA-N
Route Content Hash
e9d35b607d9f75337e8d8c148472b37eae287f5455a769a56c458f71ee850d9f
Route Signature
32188f43978b1df3123c339bec19c52deeeade19a70217002f1422758e325fe0
Synthesis route with 9 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc04ao013j3oddeo8cav40",
"signature": "32188f43978b1df3123c339bec19c52deeeade19a70217002f1422758e325fe0",
"contentHash": "e9d35b607d9f75337e8d8c148472b37eae287f5455a769a56c458f71ee850d9f",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisc04an013i3oddpq1l4v0x",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00118",
"moleculeId": "c5e0mb3onvuotksgc1ty5ng1",
"routeLength": 9,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "RBVVHUCGPVGESG-UHFFFAOYSA-N",
"smiles": "N#Cc1ncc2[nH]c3ncccc3c2c1OC1CCN(CC(F)F)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc04ao013j3oddeo8cav40",
"moleculeId": "c5e0mb3onvuotksgc1ty5ng1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110183938A1;1180;1084993\",\"rsmi\":\"O=S(=O)(c1ccccc1)[n:20]1[c:17]2[c:16]([c:4]([O:5][CH:6]3[CH2:7][CH2:8][N:9]([CH2:10][CH:11]([F:12])[F:13])[CH2:14][CH2:15]3)[c:3]([C:2]#[N:1])[n:19][cH:18]2)[c:22]2[c:21]1[n:26][cH:25][cH:24][cH:23]2>CO.O=C(O)O.[K+].[K+]>[N:1]#[C:2][c:3]1[c:4]([O:5][CH:6]2[CH2:7][CH2:8][N:9]([CH2:10][CH:11]([F:12])[F:13])[CH2:14][CH2:15]2)[c:16]2[c:17]([cH:18][n:19]1)[nH:20][c:21]1[c:22]2[cH:23][cH:24][cH:25][n:26]1\"}",
"molecule": {
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"smiles": "N#Cc1ncc2[nH]c3ncccc3c2c1OC1CCN(CC(F)F)CC1"
},
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{
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"metadata": "{\"ID\":\"US20110183938A1;1178;1084992\",\"rsmi\":\"Br[c:33]1[cH:32][c:31]2[c:16]3[c:4]([O:5][CH:6]4[CH2:7][CH2:8][N:9]([CH2:10][CH:11]([F:12])[F:13])[CH2:14][CH2:15]4)[c:3]([C:2]#[N:1])[n:19][cH:18][c:17]3[n:20]([S:21](=[O:22])(=[O:23])[c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[c:30]2[n:35][cH:34]1>ClCCl.[Pd]>[N:1]#[C:2][c:3]1[c:4]([O:5][CH:6]2[CH2:7][CH2:8][N:9]([CH2:10][CH:11]([F:12])[F:13])[CH2:14][CH2:15]2)[c:16]2[c:17]([cH:18][n:19]1)[n:20]([S:21](=[O:22])(=[O:23])[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)[c:30]1[c:31]2[cH:32][cH:33][cH:34][n:35]1\"}",
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"smiles": "N#Cc1ncc2c(c1OC1CCN(CC(F)F)CC1)c1cccnc1n2S(=O)(=O)c1ccccc1"
},
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"metadata": "{\"ID\":\"US20110183938A1;1176;1084991\",\"rsmi\":\"O=S(=O)(O[CH2:10][CH:11]([F:12])[F:13])C(F)(F)F.[N:1]#[C:2][c:3]1[c:4]([O:5][CH:6]2[CH2:7][CH2:8][NH:9][CH2:14][CH2:15]2)[c:16]2[c:17]([cH:18][n:19]1)[n:20]([S:21](=[O:22])(=[O:23])[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)[c:30]1[c:31]2[cH:32][c:33]([Br:34])[cH:35][n:36]1>C1CCOC1.CCN(C(C)C)C(C)C>[N:1]#[C:2][c:3]1[c:4]([O:5][CH:6]2[CH2:7][CH2:8][N:9]([CH2:10][CH:11]([F:12])[F:13])[CH2:14][CH2:15]2)[c:16]2[c:17]([cH:18][n:19]1)[n:20]([S:21](=[O:22])(=[O:23])[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)[c:30]1[c:31]2[cH:32][c:33]([Br:34])[cH:35][n:36]1\"}",
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"metadata": "{\"ID\":\"US20110183938A1;1174;1084990\",\"rsmi\":\"CC(C)(C)OC(=O)[N:9]1[CH2:8][CH2:7][CH:6]([O:5][c:4]2[c:3]([C:2]#[N:1])[n:15][cH:14][c:13]3[c:12]2[c:27]2[c:26]([n:16]3[S:17](=[O:18])(=[O:19])[c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)[n:32][cH:31][c:29]([Br:30])[cH:28]2)[CH2:11][CH2:10]1>ClCCl.O=C(O)C(F)(F)F>[N:1]#[C:2][c:3]1[c:4]([O:5][CH:6]2[CH2:7][CH2:8][NH:9][CH2:10][CH2:11]2)[c:12]2[c:13]([cH:14][n:15]1)[n:16]([S:17](=[O:18])(=[O:19])[c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1)[c:26]1[c:27]2[cH:28][c:29]([Br:30])[cH:31][n:32]1\"}",
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{
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}