Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1
InChiKey
KRINVBJLGAHVKZ-KMXRQWDNSA-N
Route Content Hash
eda153a0bea97e9c4273334f446610c8ba61aef9d0a1af1dd0a621f8656ce127
Route Signature
c518b9fc64f194be217df8f3a8cd823ed445ac98180a31ea0f04d16567a6366d
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": "cmisc043e00bt3oddy0e64eou",
"signature": "c518b9fc64f194be217df8f3a8cd823ed445ac98180a31ea0f04d16567a6366d",
"contentHash": "eda153a0bea97e9c4273334f446610c8ba61aef9d0a1af1dd0a621f8656ce127",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc043e00bs3odd1qsdi67p",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00114",
"moleculeId": "eoducfcntsp0lt8gp1qic905",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "eoducfcntsp0lt8gp1qic905",
"inchikey": "KRINVBJLGAHVKZ-KMXRQWDNSA-N",
"smiles": "CNC1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc043f00bu3odd7ddp6aig",
"routeId": "cmisc043e00bt3oddy0e64eou",
"moleculeId": "eoducfcntsp0lt8gp1qic905",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130231328A1;1356;1417564\",\"rsmi\":\"CC(C)(C)OC(=O)[N:2]([CH3:1])[C:3]1([CH3:4])[CH2:5][CH2:6][CH:7]([O:8][c:9]2[n:10][cH:11][n:12][c:13]3[c:14]2[c:15]2[c:16]([s:24]3)[CH2:17][CH2:18][C@@H:19]2[CH2:20][C:21]([NH2:22])=[O:23])[CH2:25][CH2:26]1>Cl.ClCCl>[CH3:1][NH:2][C:3]1([CH3:4])[CH2:5][CH2:6][CH:7]([O:8][c:9]2[n:10][cH:11][n:12][c:13]3[c:14]2[c:15]2[c:16]([s:24]3)[CH2:17][CH2:18][C@@H:19]2[CH2:20][C:21]([NH2:22])=[O:23])[CH2:25][CH2:26]1\"}",
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"smiles": "CNC1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20130231328A1;1354;1417563\",\"rsmi\":\"O[OH:30].[CH3:1][N:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[C:10]1([CH3:11])[CH2:12][CH2:13][CH:14]([O:15][c:16]2[n:17][cH:18][n:19][c:20]3[c:21]2[c:22]2[c:23]([s:31]3)[CH2:24][CH2:25][C@@H:26]2[CH2:27][C:28]#[N:29])[CH2:32][CH2:33]1>CO.O.[Li]O>[CH3:1][N:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[C:10]1([CH3:11])[CH2:12][CH2:13][CH:14]([O:15][c:16]2[n:17][cH:18][n:19][c:20]3[c:21]2[c:22]2[c:23]([s:31]3)[CH2:24][CH2:25][C@@H:26]2[CH2:27][C:28]([NH2:29])=[O:30])[CH2:32][CH2:33]1\"}",
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"smiles": "CN(C(=O)OC(C)(C)C)C1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20130231328A1;1352;1417562\",\"rsmi\":\"I[CH3:1].[NH:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[C:10]1([CH3:11])[CH2:12][CH2:13][CH:14]([O:15][c:16]2[n:17][cH:18][n:19][c:20]3[c:21]2[c:22]2[c:23]([s:30]3)[CH2:24][CH2:25][C@@H:26]2[CH2:27][C:28]#[N:29])[CH2:31][CH2:32]1>CN(C)C=O.[HH].[Na+]>[CH3:1][N:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[C:10]1([CH3:11])[CH2:12][CH2:13][CH:14]([O:15][c:16]2[n:17][cH:18][n:19][c:20]3[c:21]2[c:22]2[c:23]([s:30]3)[CH2:24][CH2:25][C@@H:26]2[CH2:27][C:28]#[N:29])[CH2:31][CH2:32]1\"}",
"molecule": {
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"metadata": "{\"ID\":\"US20130231328A1;1342;1417558\",\"rsmi\":\"CS(=O)(=O)O[CH2:26][C@@H:25]1[c:21]2[c:20]3[c:15]([O:14][CH:13]4[CH2:12][CH2:11][C:2]([CH3:1])([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:31][CH2:30]4)[n:16][cH:17][n:18][c:19]3[s:29][c:22]2[CH2:23][CH2:24]1.[CH:27]#[N:28]>CN(C)c1ccncc1.CS(C)=O.[Na+]>[CH3:1][C:2]1([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:11][CH2:12][CH:13]([O:14][c:15]2[n:16][cH:17][n:18][c:19]3[c:20]2[c:21]2[c:22]([s:29]3)[CH2:23][CH2:24][C@@H:25]2[CH2:26][C:27]#[N:28])[CH2:30][CH2:31]1\"}",
"molecule": {
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"inchikey": "KBLREWYYUYGTLL-TYISYKOQSA-N",
"smiles": "CC1(NC(=O)OC(C)(C)C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC#N)CC4)CC1"
},
"children": [
{
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"molecule": {
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"smiles": "C#N"
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{
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"metadata": "{\"ID\":\"US20130231328A1;1341;1417557\",\"rsmi\":\"Cl[S:28]([CH3:29])(=[O:30])=[O:31].[CH3:1][C:2]1([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:11][CH2:12][CH:13]([O:14][c:15]2[n:16][cH:17][n:18][c:19]3[c:20]2[c:21]2[c:22]([s:32]3)[CH2:23][CH2:24][C@@H:25]2[CH2:26][OH:27])[CH2:33][CH2:34]1>CCN(CC)CC.ClCCl>[CH3:1][C:2]1([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:11][CH2:12][CH:13]([O:14][c:15]2[n:16][cH:17][n:18][c:19]3[c:20]2[c:21]2[c:22]([s:32]3)[CH2:23][CH2:24][C@@H:25]2[CH2:26][O:27][S:28]([CH3:29])(=[O:30])=[O:31])[CH2:33][CH2:34]1\"}",
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{
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"metadata": "{\"ID\":\"US20130231328A1;1339;1417556\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:27][CH2:26][C@@H:25]1[c:21]2[c:20]3[c:15]([O:14][CH:13]4[CH2:12][CH2:11][C:2]([CH3:1])([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:30][CH2:29]4)[n:16][cH:17][n:18][c:19]3[s:28][c:22]2[CH2:23][CH2:24]1>C1CCOC1>[CH3:1][C:2]1([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:11][CH2:12][CH:13]([O:14][c:15]2[n:16][cH:17][n:18][c:19]3[c:20]2[c:21]2[c:22]([s:28]3)[CH2:23][CH2:24][C@@H:25]2[CH2:26][OH:27])[CH2:29][CH2:30]1\"}",
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"metadata": "{\"ID\":\"US20130231328A1;1337;1417555\",\"rsmi\":\"Cl[c:15]1[n:16][cH:17][n:18][c:19]2[c:20]1[c:21]1[c:22]([s:35]2)[CH2:23][CH2:24][C@@H:25]1[CH2:26][O:27][Si:28]([CH3:29])([CH3:30])[C:31]([CH3:32])([CH3:33])[CH3:34].[CH3:1][C:2]1([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:11][CH2:12][CH:13]([OH:14])[CH2:36][CH2:37]1>C1CCOC1.[HH].[Na+]>[CH3:1][C:2]1([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:11][CH2:12][CH:13]([O:14][c:15]2[n:16][cH:17][n:18][c:19]3[c:20]2[c:21]2[c:22]([s:35]3)[CH2:23][CH2:24][C@@H:25]2[CH2:26][O:27][Si:28]([CH3:29])([CH3:30])[C:31]([CH3:32])([CH3:33])[CH3:34])[CH2:36][CH2:37]1\"}",
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{
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{
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}