Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C=Cn2c3c(c4ccccc42)CN(C)CC3)cc1
InChiKey
FJOFAQDCTPDUPT-UHFFFAOYSA-N
Route Content Hash
5da340afe2f4902398a6ba04379482567424b56d21162687898d791570049ff0
Route Signature
d696a2308383cd3553b7be0eb665e41e2b7fb6d41c632027ae680be8763fd22d
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwub00mbzfddf99xl7wb",
"signature": "d696a2308383cd3553b7be0eb665e41e2b7fb6d41c632027ae680be8763fd22d",
"contentHash": "5da340afe2f4902398a6ba04379482567424b56d21162687898d791570049ff0",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwub00mazfddwnoy9m8p",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-03670",
"moleculeId": "uuodi77z9q2icn7rcfhrk93v",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "uuodi77z9q2icn7rcfhrk93v",
"inchikey": "FJOFAQDCTPDUPT-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C=Cn2c3c(c4ccccc42)CN(C)CC3)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwub00mczfdd21rkxv9b",
"routeId": "cmisbzwub00mbzfddf99xl7wb",
"moleculeId": "uuodi77z9q2icn7rcfhrk93v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130190322A1;0743;1398908\",\"rsmi\":\"O[CH:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:23][cH:22]1)[CH2:7][n:8]1[c:9]2[c:10]([cH:11][cH:12][cH:13][cH:14]2)[c:15]2[c:16]1[CH2:17][CH2:18][N:19]([CH3:20])[CH2:21]2>O=S(=O)(O)O.[K+].O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]=[CH:7][n:8]2[c:9]3[c:10]([cH:11][cH:12][cH:13][cH:14]3)[c:15]3[c:16]2[CH2:17][CH2:18][N:19]([CH3:20])[CH2:21]3)[cH:22][cH:23]1\"}",
"molecule": {
"id": "uuodi77z9q2icn7rcfhrk93v",
"inchikey": "FJOFAQDCTPDUPT-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C=Cn2c3c(c4ccccc42)CN(C)CC3)cc1"
},
"children": [
{
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"moleculeId": "kn7ajepp0oi1gb9r4bddk5aa",
"parentId": "cmisbzwub00mczfdd21rkxv9b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130190322A1;0668;1398894\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]2[O:7][CH2:8]2)[cH:23][cH:24]1.[nH:9]1[c:10]2[c:11]([cH:12][cH:13][cH:14][cH:15]2)[c:16]2[c:17]1[CH2:18][CH2:19][N:20]([CH3:21])[CH2:22]2>CN(C)C=O.O=C(O)C(F)(F)F.[HH].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]([OH:7])[CH2:8][n:9]2[c:10]3[c:11]([cH:12][cH:13][cH:14][cH:15]3)[c:16]3[c:17]2[CH2:18][CH2:19][N:20]([CH3:21])[CH2:22]3)[cH:23][cH:24]1\"}",
"molecule": {
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"inchikey": "BDEKWZBPPXYGHT-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(O)Cn2c3c(c4ccccc42)CN(C)CC3)cc1"
},
"children": [
{
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"routeId": "cmisbzwub00mbzfddf99xl7wb",
"moleculeId": "h0cupkpduhaea94s3l59r6g4",
"parentId": "cmisbzwub00mdzfddj6k327e9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130190322A1;0582;1398846\",\"rsmi\":\"N[NH:14][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1.O=[C:5]1[CH2:4][CH2:3][N:2]([CH3:1])[CH2:7][CH2:6]1>CCO.Cl.Cl>[CH3:1][N:2]1[CH2:3][CH2:4][c:5]2[c:6]([c:8]3[c:9]([cH:10][cH:11][cH:12][cH:13]3)[nH:14]2)[CH2:7]1\"}",
"molecule": {
"id": "h0cupkpduhaea94s3l59r6g4",
"inchikey": "FYHWPFXPFFPQRT-UHFFFAOYSA-N",
"smiles": "CN1CCc2[nH]c3ccccc3c2C1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "HUUPVABNAQUEJW-UHFFFAOYSA-N",
"smiles": "CN1CCC(=O)CC1"
},
"children": []
},
{
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"molecule": {
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"inchikey": "HKOOXMFOFWEVGF-UHFFFAOYSA-N",
"smiles": "NNc1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisbzwuc00mfzfdd35h43jpy",
"routeId": "cmisbzwub00mbzfddf99xl7wb",
"moleculeId": "gmn4hdz7cmmfyj0b76z0xev0",
"parentId": "cmisbzwub00mdzfddj6k327e9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130190322A1;0619;1398871\",\"rsmi\":\"C[S+](C)[CH3:7].[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]=[O:8])[cH:9][cH:10]1>CS(C)=O.O.[HH].I.[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]2[CH2:7][O:8]2)[cH:9][cH:10]1\"}",
"molecule": {
"id": "gmn4hdz7cmmfyj0b76z0xev0",
"inchikey": "QAWJAMQTRGCJMH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C2CO2)cc1"
},
"children": [
{
"id": "cmisbzwuc00mizfddonnb7qye",
"routeId": "cmisbzwub00mbzfddf99xl7wb",
"moleculeId": "fcx54g7b305l3xfdfxrena41",
"parentId": "cmisbzwuc00mfzfdd35h43jpy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fcx54g7b305l3xfdfxrena41",
"inchikey": "NRZWQKGABZFFKE-UHFFFAOYSA-N",
"smiles": "C[S+](C)C"
},
"children": []
},
{
"id": "cmisbzwud00mjzfddx797hcgc",
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"reactionHash": null,
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"molecule": {
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"inchikey": "FXLOVSHXALFLKQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C=O)cc1"
},
"children": []
}
]
}
]
}
]
}
}