Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)C(=O)NC1Cc2c(n(Cc3cccc(F)n3)c3ccc(C#N)cc23)C1
InChiKey
AHRVHKYJVUKSST-UHFFFAOYSA-N
Route Content Hash
144a50862b98ab726e9bb34db0b7ba57e3ab613b8db9f40aa17577f642ab96c8
Route Signature
5bdbb9280ae7f7184a10debd46fd3c455fe949fbca8b450e5a528c877169d983
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwxh00yqzfdda4pu3xt7",
"signature": "5bdbb9280ae7f7184a10debd46fd3c455fe949fbca8b450e5a528c877169d983",
"contentHash": "144a50862b98ab726e9bb34db0b7ba57e3ab613b8db9f40aa17577f642ab96c8",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisbzwxh00ypzfddao4yas2p",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-01954",
"moleculeId": "oqfmkihm3azndfiigrfnog5q",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "oqfmkihm3azndfiigrfnog5q",
"inchikey": "AHRVHKYJVUKSST-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)NC1Cc2c(n(Cc3cccc(F)n3)c3ccc(C#N)cc23)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwxi00yrzfdd9xieo463",
"routeId": "cmisbzwxh00yqzfdda4pu3xt7",
"moleculeId": "oqfmkihm3azndfiigrfnog5q",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100069404A1;0233;851621\",\"rsmi\":\"Cl[C:4]([N:2]([CH3:1])[CH3:3])=[O:5].[NH2:6][CH:7]1[CH2:8][c:9]2[c:10]([n:12]([CH2:13][c:14]3[n:15][c:16]([F:17])[cH:18][cH:19][cH:20]3)[c:21]3[c:22]2[cH:23][c:24]([C:25]#[N:26])[cH:27][cH:28]3)[CH2:11]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[NH:6][CH:7]1[CH2:8][c:9]2[c:10]([n:12]([CH2:13][c:14]3[n:15][c:16]([F:17])[cH:18][cH:19][cH:20]3)[c:21]3[c:22]2[cH:23][c:24]([C:25]#[N:26])[cH:27][cH:28]3)[CH2:11]1\"}",
"molecule": {
"id": "oqfmkihm3azndfiigrfnog5q",
"inchikey": "AHRVHKYJVUKSST-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)NC1Cc2c(n(Cc3cccc(F)n3)c3ccc(C#N)cc23)C1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "YIIMEMSDCNDGTB-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)Cl"
},
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},
{
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"template": null,
"metadata": "{\"ID\":\"US20100069404A1;0225;851619\",\"rsmi\":\"O=C1c2ccccc2C(=O)[N:22]1[CH:21]1[CH2:20][c:19]2[c:5]3[cH:4][c:3]([C:2]#[N:1])[cH:8][cH:7][c:6]3[n:9]([CH2:10][c:11]3[n:12][c:13]([F:14])[cH:15][cH:16][cH:17]3)[c:18]2[CH2:23]1>C1CCOC1.CCO.CCOC(C)=O.NN.O>[N:1]#[C:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[n:9]([CH2:10][c:11]1[n:12][c:13]([F:14])[cH:15][cH:16][cH:17]1)[c:18]1[c:19]2[CH2:20][CH:21]([NH2:22])[CH2:23]1\"}",
"molecule": {
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"inchikey": "RJAGYZDHDFAFKV-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc2c(c1)c1c(n2Cc2cccc(F)n2)CC(N)C1"
},
"children": [
{
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"parentId": "cmisbzwxi00ytzfddm6baxoto",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100069404A1;0221;851617\",\"rsmi\":\"Br[CH2:10][c:11]1[n:12][c:13]([F:14])[cH:15][cH:16][cH:17]1.[N:1]#[C:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[nH:9][c:18]1[c:19]2[CH2:20][CH:21]([N:22]2[C:23](=[O:24])[c:25]3[cH:26][cH:27][cH:28][cH:29][c:30]3[C:31]2=[O:32])[CH2:33]1>CCOC(C)=O.CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[N:1]#[C:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[n:9]([CH2:10][c:11]1[n:12][c:13]([F:14])[cH:15][cH:16][cH:17]1)[c:18]1[c:19]2[CH2:20][CH:21]([N:22]2[C:23](=[O:24])[c:25]3[cH:26][cH:27][cH:28][cH:29][c:30]3[C:31]2=[O:32])[CH2:33]1\"}",
"molecule": {
"id": "g7s6y1yketc77kaih4m8ow1r",
"inchikey": "CVFOFHLDSDLLRB-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc2c(c1)c1c(n2Cc2cccc(F)n2)CC(N2C(=O)c3ccccc3C2=O)C1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100069404A1;0187;851608\",\"rsmi\":\"O=C1CCC(=O)N1[Br:8].[F:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH3:7])[n:9]1>CC(C)(C#N)N=NC(C)(C)C#N.CCCCCC.CCOC(C)=O>[F:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH2:7][Br:8])[n:9]1\"}",
"molecule": {
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"inchikey": "ADYKBYXVMBDQQX-UHFFFAOYSA-N",
"smiles": "Fc1cccc(CBr)n1"
},
"children": [
{
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"routeId": "cmisbzwxh00yqzfdda4pu3xt7",
"moleculeId": "xz49ibe7rbvxbj00d9g5n7w7",
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"isLeaf": true,
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"molecule": {
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"smiles": "Cc1cccc(F)n1"
},
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},
{
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"molecule": {
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"smiles": "O=C1CCC(=O)N1Br"
},
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}
]
},
{
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"parentId": "cmisbzwxi00yuzfddgaam1wf6",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20100069404A1;0174;851601\",\"rsmi\":\"N[NH:9][c:6]1[cH:5][cH:4][c:3]([C:2]#[N:1])[cH:8][cH:7]1.O=[C:10]1[CH2:11][CH2:12][CH:13]([N:14]2[C:15](=[O:16])[c:17]3[cH:18][cH:19][cH:20][cH:21][c:22]3[C:23]2=[O:24])[CH2:25]1>C1COCCO1.CC(=O)O.Cl.Cl.O>[N:1]#[C:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[nH:9][c:10]1[c:11]2[CH2:12][CH:13]([N:14]2[C:15](=[O:16])[c:17]3[cH:18][cH:19][cH:20][cH:21][c:22]3[C:23]2=[O:24])[CH2:25]1\"}",
"molecule": {
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"smiles": "N#Cc1ccc2[nH]c3c(c2c1)CC(N1C(=O)c2ccccc2C1=O)C3"
},
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{
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}
]
}
]
}
]
}
}