Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc(NC2(CO)CCN(Cc3ccccc3)CC2)c1
InChiKey
HYPCQYZVKGUVNK-UHFFFAOYSA-N
Route Content Hash
516bd33fdcb81fc63b26681ca8469aa1e49a8271ac508756c0d369e56d443869
Route Signature
33faedf956a0047fb627f665ca9e2dee5d2038f1af48a525aefc28a139ec4a56
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": "cmisc00be02i519dd9ac1xtrx",
"signature": "33faedf956a0047fb627f665ca9e2dee5d2038f1af48a525aefc28a139ec4a56",
"contentHash": "516bd33fdcb81fc63b26681ca8469aa1e49a8271ac508756c0d369e56d443869",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00be02i419dd3qkfo3jd",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00190",
"moleculeId": "f76k2xs397qbgo0tbho2gduv",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "f76k2xs397qbgo0tbho2gduv",
"inchikey": "HYPCQYZVKGUVNK-UHFFFAOYSA-N",
"smiles": "Cc1cccc(NC2(CO)CCN(Cc3ccccc3)CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00bf02i619ddqcsn6ovr",
"routeId": "cmisc00be02i519dd9ac1xtrx",
"moleculeId": "f76k2xs397qbgo0tbho2gduv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06172076B2;;497709\",\"rsmi\":\"CCO[C:9]([C:8]1([NH:7][c:6]2[cH:5][cH:4][cH:3][c:2]([CH3:1])[cH:23]2)[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1)=[O:10]>CCOCC.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([NH:7][C:8]2([CH2:9][OH:10])[CH2:11][CH2:12][N:13]([CH2:14][c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[CH2:21][CH2:22]2)[cH:23]1\"}",
"molecule": {
"id": "f76k2xs397qbgo0tbho2gduv",
"inchikey": "HYPCQYZVKGUVNK-UHFFFAOYSA-N",
"smiles": "Cc1cccc(NC2(CO)CCN(Cc3ccccc3)CC2)c1"
},
"children": [
{
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"parentId": "cmisc00bf02i619ddqcsn6ovr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06172076B2;;497708\",\"rsmi\":\"O[C:4](=[O:5])[C:6]1([NH:7][c:8]2[cH:9][c:10]([CH3:11])[cH:12][cH:13][cH:14]2)[CH2:15][CH2:16][N:17]([CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[CH2:25][CH2:26]1.[CH3:1][CH2:2][OH:3]>O=S(=O)(O)O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1([NH:7][c:8]2[cH:9][c:10]([CH3:11])[cH:12][cH:13][cH:14]2)[CH2:15][CH2:16][N:17]([CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
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"inchikey": "HDIAWHQCOKQWDD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1(Nc2cccc(C)c2)CCN(Cc2ccccc2)CC1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
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"moleculeId": "t813hsagvb2x9nfx856r5uqn",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06172076B2;;497707\",\"rsmi\":\"CC(=O)[OH:11].N[C:9]([C:8]1([NH:7][c:6]2[cH:5][cH:4][cH:3][c:2]([CH3:1])[cH:24]2)[CH2:12][CH2:13][N:14]([CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[CH2:22][CH2:23]1)=[O:10]>O.OCCO.[K+].O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([NH:7][C:8]2([C:9](=[O:10])[OH:11])[CH2:12][CH2:13][N:14]([CH2:15][c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[CH2:22][CH2:23]2)[cH:24]1\"}",
"molecule": {
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"inchikey": "UFCWLHQDNRPDPN-UHFFFAOYSA-N",
"smiles": "Cc1cccc(NC2(C(=O)O)CCN(Cc3ccccc3)CC2)c1"
},
"children": [
{
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"molecule": {
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"inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-N",
"smiles": "CC(=O)O"
},
"children": []
},
{
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"routeId": "cmisc00be02i519dd9ac1xtrx",
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"reactionHash": null,
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"metadata": "{\"ID\":\"US06172076B2;;497702\",\"rsmi\":\"O=S(=O)(O)[OH:11].[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([NH:7][C:8]2([C:9]#[N:10])[CH2:12][CH2:13][N:14]([CH2:15][c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[CH2:22][CH2:23]2)[cH:24]1>N.O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([NH:7][C:8]2([C:9]([NH2:10])=[O:11])[CH2:12][CH2:13][N:14]([CH2:15][c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[CH2:22][CH2:23]2)[cH:24]1\"}",
"molecule": {
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"inchikey": "UCIWNGSTPNJNSO-UHFFFAOYSA-N",
"smiles": "Cc1cccc(NC2(C(N)=O)CCN(Cc3ccccc3)CC2)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US06172076B2;;497701\",\"rsmi\":\"C[Si](C)(C)[C:9]#[N:10].O=[C:8]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1.[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([NH2:7])[cH:23]1>CC(=O)O.N.O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([NH:7][C:8]2([C:9]#[N:10])[CH2:11][CH2:12][N:13]([CH2:14][c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[CH2:21][CH2:22]2)[cH:23]1\"}",
"molecule": {
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"inchikey": "VRQNYTJDMMMAQU-UHFFFAOYSA-N",
"smiles": "Cc1cccc(NC2(C#N)CCN(Cc3ccccc3)CC2)c1"
},
"children": [
{
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"molecule": {
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"inchikey": "LEIMLDGFXIOXMT-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)C#N"
},
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},
{
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"molecule": {
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"inchikey": "JJYPMNFTHPTTDI-UHFFFAOYSA-N",
"smiles": "Cc1cccc(N)c1"
},
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{
"id": "cmisc00bg02ig19dd3eohflif",
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"molecule": {
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"smiles": "O=C1CCN(Cc2ccccc2)CC1"
},
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}
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{
"id": "cmisc00bg02id19ddy43bvty4",
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"molecule": {
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"smiles": "O=S(=O)(O)O"
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}
]
}
]
}
]
}
]
}
}