Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1ccc(CCOc2cccc(N(CCO)S(=O)(=O)c3ccccc3)c2)cc1
InChiKey
AKFVSEBMPWRGQL-UHFFFAOYSA-N
Route Content Hash
6413621e00d5fbc557d3d03d0df172cbb36c533b3420670e4996ab1bc3f6522c
Route Signature
fc8c0dd3173035ba430bfd974e53de695296c60da6142a3b2252dbd4ac96c33f
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc004901pw19dd7thnyb3t",
"signature": "fc8c0dd3173035ba430bfd974e53de695296c60da6142a3b2252dbd4ac96c33f",
"contentHash": "6413621e00d5fbc557d3d03d0df172cbb36c533b3420670e4996ab1bc3f6522c",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cyt011oa8dds62stw9b",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03498",
"moleculeId": "vhoh59gjttq8vwte5f2agb4a",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vhoh59gjttq8vwte5f2agb4a",
"inchikey": "AKFVSEBMPWRGQL-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(CCOc2cccc(N(CCO)S(=O)(=O)c3ccccc3)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc004901px19dde2ljv9jg",
"routeId": "cmisc004901pw19dd7thnyb3t",
"moleculeId": "vhoh59gjttq8vwte5f2agb4a",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020040043A1;0372;19165\",\"rsmi\":\"Cl[CH2:16][CH2:17][OH:18].[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][O:9][c:10]2[cH:11][cH:12][cH:13][c:14]([NH:15][S:19](=[O:20])(=[O:21])[c:22]3[cH:23][cH:24][cH:25][cH:26][cH:27]3)[cH:28]2)[cH:29][cH:30]1>CN(C)C=O.O=C(O)O.I.[K+].[K+].[Na+]>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][O:9][c:10]2[cH:11][cH:12][cH:13][c:14]([N:15]([CH2:16][CH2:17][OH:18])[S:19](=[O:20])(=[O:21])[c:22]3[cH:23][cH:24][cH:25][cH:26][cH:27]3)[cH:28]2)[cH:29][cH:30]1\"}",
"molecule": {
"id": "vhoh59gjttq8vwte5f2agb4a",
"inchikey": "AKFVSEBMPWRGQL-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(CCOc2cccc(N(CCO)S(=O)(=O)c3ccccc3)c2)cc1"
},
"children": [
{
"id": "cmisc004901py19ddzk2tl2m1",
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"moleculeId": "kgah0e33b61i0dmmjfbhbthq",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020040043A1;0179;19144\",\"rsmi\":\"Cl[S:16](=[O:17])(=[O:18])[c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1.[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][O:9][c:10]2[cH:11][cH:12][cH:13][c:14]([NH2:15])[cH:25]2)[cH:26][cH:27]1>Cl.O.c1ccncc1>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][O:9][c:10]2[cH:11][cH:12][cH:13][c:14]([NH:15][S:16](=[O:17])(=[O:18])[c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[cH:25]2)[cH:26][cH:27]1\"}",
"molecule": {
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"inchikey": "HPZGABMELSCHDK-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(CCOc2cccc(NS(=O)(=O)c3ccccc3)c2)cc1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020040043A1;0200;19146\",\"rsmi\":\"O=[N+:15]([O-])[c:14]1[cH:13][cH:12][cH:11][c:10]([O:9][CH2:8][CH2:7][c:6]2[cH:5][cH:4][c:3]([C:2]#[N:1])[cH:18][cH:17]2)[cH:16]1>CCO.O.Cl.[Fe].N>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][O:9][c:10]2[cH:11][cH:12][cH:13][c:14]([NH2:15])[cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
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"inchikey": "YJCILSAVOPYSRB-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(CCOc2cccc(N)c2)cc1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020040043A1;0198;19145\",\"rsmi\":\"O[c:10]1[cH:11][cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18]1.[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][OH:9])[cH:19][cH:20]1>C1CCOC1.CCOC(=O)/N=N/C(=O)OCC.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][O:9][c:10]2[cH:11][cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
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"inchikey": "WYTCGJWZRTZGFU-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(CCOc2cccc([N+](=O)[O-])c2)cc1"
},
"children": [
{
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"routeId": "cmisc004901pw19dd7thnyb3t",
"moleculeId": "yx81yt04zt48s0j30itkmjgr",
"parentId": "cmisc004a01q219dd07o78hcz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yx81yt04zt48s0j30itkmjgr",
"inchikey": "RBSJBNYPTGMZIH-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(CCO)cc1"
},
"children": []
},
{
"id": "cmisc004a01q419ddy4rtn3pu",
"routeId": "cmisc004901pw19dd7thnyb3t",
"moleculeId": "i9dkzdrywbts6got3fi896xr",
"parentId": "cmisc004a01q219dd07o78hcz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i9dkzdrywbts6got3fi896xr",
"inchikey": "RTZZCYNQPHTPPL-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cccc(O)c1"
},
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}
]
}
]
},
{
"id": "cmisc004a01q119dd4y3y3vix",
"routeId": "cmisc004901pw19dd7thnyb3t",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hwi42jl6mj55r02m3fwao26w",
"inchikey": "CSKNSYBAZOQPLR-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc004901pz19ddjhvr84qx",
"routeId": "cmisc004901pw19dd7thnyb3t",
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"isLeaf": true,
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"molecule": {
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"inchikey": "SZIFAVKTNFCBPC-UHFFFAOYSA-N",
"smiles": "OCCCl"
},
"children": []
}
]
}
}