Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)NC(C)CO[C@H]1CC[C@H](c2cc3ccc(OCC4CC4)cc3o2)CC1
InChiKey
SARSAGRPTBENPV-RPUINLTESA-N
Route Content Hash
0d7604717fc391195669ae712959ca00e6d750a30d49695c6d8f8d5ae8f2c8cd
Route Signature
1f2a13164aeb42c89a34a81f2a6b9ae83141c5fe3f71a1b41a591a4f210e7ac8
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aoe02y37qdd3muykxyd",
"signature": "1f2a13164aeb42c89a34a81f2a6b9ae83141c5fe3f71a1b41a591a4f210e7ac8",
"contentHash": "0d7604717fc391195669ae712959ca00e6d750a30d49695c6d8f8d5ae8f2c8cd",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0aoe02y27qdd8nx5q5r4",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03082",
"moleculeId": "ftjavnpp8tzk9816yocy34ru",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ftjavnpp8tzk9816yocy34ru",
"inchikey": "SARSAGRPTBENPV-RPUINLTESA-N",
"smiles": "CC(=O)NC(C)CO[C@H]1CC[C@H](c2cc3ccc(OCC4CC4)cc3o2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aof02y47qdd0ba504ou",
"routeId": "cmisc0aoe02y37qdd3muykxyd",
"moleculeId": "ftjavnpp8tzk9816yocy34ru",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08703758B2;1506;1450392\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH2:4][CH:5]([CH3:6])[CH2:7][O:8][C@H:9]1[CH2:10][CH2:11][C@H:12]([c:13]2[cH:14][c:15]3[c:16]([cH:17][c:18]([O:19][CH2:20][CH:21]4[CH2:22][CH2:23]4)[cH:24][cH:25]3)[o:26]2)[CH2:27][CH2:28]1>c1ccncc1>[CH3:1][C:2](=[O:3])[NH:4][CH:5]([CH3:6])[CH2:7][O:8][C@H:9]1[CH2:10][CH2:11][C@H:12]([c:13]2[cH:14][c:15]3[c:16]([cH:17][c:18]([O:19][CH2:20][CH:21]4[CH2:22][CH2:23]4)[cH:24][cH:25]3)[o:26]2)[CH2:27][CH2:28]1\"}",
"molecule": {
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"inchikey": "SARSAGRPTBENPV-RPUINLTESA-N",
"smiles": "CC(=O)NC(C)CO[C@H]1CC[C@H](c2cc3ccc(OCC4CC4)cc3o2)CC1"
},
"children": [
{
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"molecule": {
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"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
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},
{
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"metadata": "{\"ID\":\"US08703758B2;1503;1450391\",\"rsmi\":\"[N-]=[N+]=[N:3][CH:2]([CH3:1])[CH2:4][O:5][C@H:6]1[CH2:7][CH2:8][C@H:9]([c:10]2[cH:11][c:12]3[c:13]([cH:14][c:15]([O:16][CH2:17][CH:18]4[CH2:19][CH2:20]4)[cH:21][cH:22]3)[o:23]2)[CH2:24][CH2:25]1>C1CCOC1.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH:2]([NH2:3])[CH2:4][O:5][C@H:6]1[CH2:7][CH2:8][C@H:9]([c:10]2[cH:11][c:12]3[c:13]([cH:14][c:15]([O:16][CH2:17][CH:18]4[CH2:19][CH2:20]4)[cH:21][cH:22]3)[o:23]2)[CH2:24][CH2:25]1\"}",
"molecule": {
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"inchikey": "GNKFOEUEUWGJSP-XRWIVYGQSA-N",
"smiles": "CC(N)CO[C@H]1CC[C@H](c2cc3ccc(OCC4CC4)cc3o2)CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US08703758B2;1501;1450390\",\"rsmi\":\"CS(=O)(=O)O[CH:2]([CH3:1])[CH2:3][O:4][C@H:5]1[CH2:6][CH2:7][C@H:8]([c:9]2[cH:10][c:11]3[c:12]([cH:13][c:14]([O:15][CH2:16][CH:17]4[CH2:18][CH2:19]4)[cH:20][cH:21]3)[o:22]2)[CH2:23][CH2:24]1.[N-:25]=[N+:26]=[N-:27]>CN(C)C=O.[Na+]>[CH3:1][CH:2]([CH2:3][O:4][C@H:5]1[CH2:6][CH2:7][C@H:8]([c:9]2[cH:10][c:11]3[c:12]([cH:13][c:14]([O:15][CH2:16][CH:17]4[CH2:18][CH2:19]4)[cH:20][cH:21]3)[o:22]2)[CH2:23][CH2:24]1)[N:25]=[N+:26]=[N-:27]\"}",
"molecule": {
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"inchikey": "OMCJCVDUTWRCEM-XRWIVYGQSA-N",
"smiles": "CC(CO[C@H]1CC[C@H](c2cc3ccc(OCC4CC4)cc3o2)CC1)N=[N+]=[N-]"
},
"children": [
{
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"metadata": "{\"ID\":\"US08703758B2;1498;1450389\",\"rsmi\":\"Cl[S:26]([CH3:27])(=[O:28])=[O:29].[CH3:1][CH:2]([CH2:3][O:4][C@H:5]1[CH2:6][CH2:7][C@H:8]([c:9]2[cH:10][c:11]3[c:12]([cH:13][c:14]([O:15][CH2:16][CH:17]4[CH2:18][CH2:19]4)[cH:20][cH:21]3)[o:22]2)[CH2:23][CH2:24]1)[OH:25]>C1CCOC1.CCN(CC)CC>[CH3:1][CH:2]([CH2:3][O:4][C@H:5]1[CH2:6][CH2:7][C@H:8]([c:9]2[cH:10][c:11]3[c:12]([cH:13][c:14]([O:15][CH2:16][CH:17]4[CH2:18][CH2:19]4)[cH:20][cH:21]3)[o:22]2)[CH2:23][CH2:24]1)[O:25][S:26]([CH3:27])(=[O:28])=[O:29]\"}",
"molecule": {
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"inchikey": "RYHIHHVRHXBTII-DLSAPELLSA-N",
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},
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{
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"metadata": "{\"ID\":\"US08703758B2;1495;1450388\",\"rsmi\":\"[CH3:1][C:2](=[O:3])[CH2:4][O:5][C@H:6]1[CH2:7][CH2:8][C@H:9]([c:10]2[cH:11][c:12]3[c:13]([cH:14][c:15]([O:16][CH2:17][CH:18]4[CH2:19][CH2:20]4)[cH:21][cH:22]3)[o:23]2)[CH2:24][CH2:25]1>CCO.B.[Na+]>[CH3:1][CH:2]([OH:3])[CH2:4][O:5][C@H:6]1[CH2:7][CH2:8][C@H:9]([c:10]2[cH:11][c:12]3[c:13]([cH:14][c:15]([O:16][CH2:17][CH:18]4[CH2:19][CH2:20]4)[cH:21][cH:22]3)[o:23]2)[CH2:24][CH2:25]1\"}",
"molecule": {
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},
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{
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{
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}
]
}
]
}
}