Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c1cnc(N)c(CN2CCOCC2)c1
InChiKey
YMFKBVHSNCOBNI-BQYQJAHWSA-N
Route Content Hash
2dbe7b5db347eaec804389b1122e8180f81695220335bef3a90b9df68921f918
Route Signature
ec9448a26d7a13df35aa96d8f3cc36a40b00cb76bb4f79cdf9569bfa0da597ec
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": "cmisc0anl02us7qddidq440am",
"signature": "ec9448a26d7a13df35aa96d8f3cc36a40b00cb76bb4f79cdf9569bfa0da597ec",
"contentHash": "2dbe7b5db347eaec804389b1122e8180f81695220335bef3a90b9df68921f918",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0anl02ur7qdd4wskm1db",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01143",
"moleculeId": "lsxslzibbw8kqx6wu0ugx7x4",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lsxslzibbw8kqx6wu0ugx7x4",
"inchikey": "YMFKBVHSNCOBNI-BQYQJAHWSA-N",
"smiles": "CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c1cnc(N)c(CN2CCOCC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0anl02ut7qdde3rmidyx",
"routeId": "cmisc0anl02us7qddidq440am",
"moleculeId": "lsxslzibbw8kqx6wu0ugx7x4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120010127A1;1247;1164000\",\"rsmi\":\"Br[c:12]1[cH:13][c:14]([CH2:15][N:16]2[CH2:17][CH2:18][O:19][CH2:20][CH2:21]2)[c:22]([NH2:23])[n:24][cH:25]1.[CH3:1][n:2]1[cH:3][c:4]([CH2:5][N:6]([CH3:7])[C:8](=[O:9])[CH:10]=[CH2:11])[c:26]2[cH:27][cH:28][cH:29][cH:30][c:31]12>C=CC(=O)N(C)Cc1sc2ccccc2c1C.CC1(C)NCc2cc(Br)cnc2NC1=O>[CH3:1][n:2]1[cH:3][c:4]([CH2:5][N:6]([CH3:7])[C:8](=[O:9])/[CH:10]=[CH:11]/[c:12]2[cH:13][c:14]([CH2:15][N:16]3[CH2:17][CH2:18][O:19][CH2:20][CH2:21]3)[c:22]([NH2:23])[n:24][cH:25]2)[c:26]2[cH:27][cH:28][cH:29][cH:30][c:31]12\"}",
"molecule": {
"id": "lsxslzibbw8kqx6wu0ugx7x4",
"inchikey": "YMFKBVHSNCOBNI-BQYQJAHWSA-N",
"smiles": "CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c1cnc(N)c(CN2CCOCC2)c1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120010127A1;0875;1163815\",\"rsmi\":\"O[C:3]([CH:2]=[CH2:1])=[O:4].[NH:5]([CH3:6])[CH2:7][c:8]1[cH:9][n:10]([CH3:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][c:17]12>CCCc1c(CNC)ccc2ccccc12.CN1CC(=O)Nc2ncc(/C=C/C(=O)O)cc2C1.Cl>[CH2:1]=[CH:2][C:3](=[O:4])[N:5]([CH3:6])[CH2:7][c:8]1[cH:9][n:10]([CH3:11])[c:12]2[cH:13][cH:14][cH:15][cH:16][c:17]12\"}",
"molecule": {
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"inchikey": "LLRUMVBDXZMYIS-UHFFFAOYSA-N",
"smiles": "C=CC(=O)N(C)Cc1cn(C)c2ccccc12"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "C=CC(=O)O"
},
"children": []
},
{
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"template": null,
"metadata": "{\"ID\":\"US20120010127A1;0680;1163708\",\"rsmi\":\"O=[C:3]([NH:2][CH3:1])[c:4]1[cH:5][n:6]([CH3:7])[c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]12>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][NH:2][CH2:3][c:4]1[cH:5][n:6]([CH3:7])[c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]12\"}",
"molecule": {
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"smiles": "CNCc1cn(C)c2ccccc12"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120010127A1;0679;1163707\",\"rsmi\":\"CO[C:3](=[O:4])[c:5]1[cH:6][n:7]([CH3:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]12.[CH3:1][NH2:2]>>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][n:7]([CH3:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]12\"}",
"molecule": {
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"smiles": "CNC(=O)c1cn(C)c2ccccc12"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
},
{
"id": "cmisc0anm02v07qddfz2ftrj6",
"routeId": "cmisc0anl02us7qddidq440am",
"moleculeId": "wu9504rzyr3squxyqa1n9j1c",
"parentId": "cmisc0anm02uy7qdd50cg0xek",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120010127A1;0678;1163706\",\"rsmi\":\"I[CH3:8].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][nH:7][c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]12>CN(C)C=O.O.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][n:7]([CH3:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]12\"}",
"molecule": {
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"smiles": "COC(=O)c1cn(C)c2ccccc12"
},
"children": [
{
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"molecule": {
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"smiles": "CI"
},
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},
{
"id": "cmisc0anm02v27qddidpvyd9a",
"routeId": "cmisc0anl02us7qddidq440am",
"moleculeId": "ksuvbjcje750443fhmb9zptb",
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"molecule": {
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"smiles": "COC(=O)c1c[nH]c2ccccc12"
},
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}
]
}
]
}
]
}
]
},
{
"id": "cmisc0anl02uv7qddzuqj717s",
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"molecule": {
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"inchikey": "PLSSPYYDKQGZME-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)cc1CN1CCOCC1"
},
"children": []
}
]
}
}