Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1cnc2c(C#N)nc(-c3ccc(OCCOS(C)(=O)=O)c(C(F)(F)F)c3)cc21
InChiKey
JZUVNIKDGCTGJB-UHFFFAOYSA-N
Route Content Hash
f604dc46ba8da9acab2e2ce0ee3e3429041e0f72d6832b273199567b8ab93268
Route Signature
cd5b74a48175045d5c5cd3dbc5c344db07647c9bd0cc448a119a46893e4a0065
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc08a702u55iddmt1xxv2x",
"signature": "cd5b74a48175045d5c5cd3dbc5c344db07647c9bd0cc448a119a46893e4a0065",
"contentHash": "f604dc46ba8da9acab2e2ce0ee3e3429041e0f72d6832b273199567b8ab93268",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08a702u45idd3gr7sj8h",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02447",
"moleculeId": "cwx26huxgoh6mc03z73sebtn",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "cwx26huxgoh6mc03z73sebtn",
"inchikey": "JZUVNIKDGCTGJB-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(C#N)nc(-c3ccc(OCCOS(C)(=O)=O)c(C(F)(F)F)c3)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08a802u65iddeagvn37q",
"routeId": "cmisc08a702u55iddmt1xxv2x",
"moleculeId": "cwx26huxgoh6mc03z73sebtn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100184761A1;0159;914978\",\"rsmi\":\"Cl[S:21]([CH3:22])(=[O:23])=[O:24].[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[cH:7][c:8](-[c:9]1[cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[c:16]([O:17][CH2:18][CH2:19][OH:20])[cH:25][cH:26]1)[n:27][c:28]2[C:29]#[N:30]>CCN(C(C)C)C(C)C.CN1CCCC1=O.O>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[cH:7][c:8](-[c:9]1[cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[c:16]([O:17][CH2:18][CH2:19][O:20][S:21]([CH3:22])(=[O:23])=[O:24])[cH:25][cH:26]1)[n:27][c:28]2[C:29]#[N:30]\"}",
"molecule": {
"id": "cwx26huxgoh6mc03z73sebtn",
"inchikey": "JZUVNIKDGCTGJB-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(C#N)nc(-c3ccc(OCCOS(C)(=O)=O)c(C(F)(F)F)c3)cc21"
},
"children": [
{
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"molecule": {
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"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
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"metadata": "{\"ID\":\"US20100184761A1;0157;914977\",\"rsmi\":\"Cl[c:8]1[cH:7][c:6]2[n:2]([CH3:1])[cH:3][n:4][c:5]2[c:24]([C:25]#[N:26])[n:23]1.OB(O)[c:9]1[cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[c:16]([O:17][CH2:18][CH2:19][OH:20])[cH:21][cH:22]1>C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1COCCO1.CCOC(C)=O.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=P(O)(O)O.[K+].[K+].[K+].[Pd].[Pd]>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[cH:7][c:8](-[c:9]1[cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[c:16]([O:17][CH2:18][CH2:19][OH:20])[cH:21][cH:22]1)[n:23][c:24]2[C:25]#[N:26]\"}",
"molecule": {
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"inchikey": "COODJZOSFKXJEK-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(C#N)nc(-c3ccc(OCCO)c(C(F)(F)F)c3)cc21"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100184761A1;0097;914960\",\"rsmi\":\"CCO[CH:3](OCC)OCC.[CH3:1][NH:2][c:6]1[c:5]([NH2:4])[c:11]([C:12]#[N:13])[n:10][c:8]([Cl:9])[cH:7]1>CC(=O)O.CCOC(C)=O.ClCCl>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[cH:7][c:8]([Cl:9])[n:10][c:11]2[C:12]#[N:13]\"}",
"molecule": {
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"smiles": "Cn1cnc2c(C#N)nc(Cl)cc21"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"smiles": "CCOC(OCC)OCC"
},
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},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100184761A1;0096;914959\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([NH:2][CH3:1])[cH:12][c:10]([Cl:11])[n:9][c:6]1[C:7]#[N:8]>CCO.CCOC(C)=O.Cl[Sn]Cl.O.O.N.O>[CH3:1][NH:2][c:3]1[c:4]([NH2:5])[c:6]([C:7]#[N:8])[n:9][c:10]([Cl:11])[cH:12]1\"}",
"molecule": {
"id": "cbyz914kwfzputgpqj4i5jj9",
"inchikey": "XIZOPJUMQDTYRX-UHFFFAOYSA-N",
"smiles": "CNc1cc(Cl)nc(C#N)c1N"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100184761A1;0094;914958\",\"rsmi\":\"I[CH3:1].[NH2:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[c:8]([C:9]#[N:10])[n:11][c:12]([Cl:13])[cH:14]1>CC#N.CCOC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][NH:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[c:8]([C:9]#[N:10])[n:11][c:12]([Cl:13])[cH:14]1\"}",
"molecule": {
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"smiles": "CNc1cc(Cl)nc(C#N)c1[N+](=O)[O-]"
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"molecule": {
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"smiles": "CI"
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},
{
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"molecule": {
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"smiles": "N#Cc1nc(Cl)cc(N)c1[N+](=O)[O-]"
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},
{
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"metadata": "{\"ID\":\"US20100184761A1;0155;914976\",\"rsmi\":\"C1CCC([O:1][CH2:2][CH2:3][O:4][c:5]2[c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][c:12]([B:13]([OH:14])[OH:15])[cH:16][cH:17]2)OC1>Cl>[OH:1][CH2:2][CH2:3][O:4][c:5]1[c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][c:12]([B:13]([OH:14])[OH:15])[cH:16][cH:17]1\"}",
"molecule": {
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{
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}
}