Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)CCCCN(C)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)OCC1CC21
InChiKey
OMOSQIAXBHOKHD-UHFFFAOYSA-N
Route Content Hash
b68e81051aa8e578be7382f62ebc8ae86a969f747dc3c79ddd08ce64d60f17a0
Route Signature
3aa4fd98015d37923210d6456d22c211575c69c3258fec0197d97da4ef520f08
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": "cmisc07pa00m65iddtl1n9wwr",
"signature": "3aa4fd98015d37923210d6456d22c211575c69c3258fec0197d97da4ef520f08",
"contentHash": "b68e81051aa8e578be7382f62ebc8ae86a969f747dc3c79ddd08ce64d60f17a0",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07pa00m55iddaym1bfbt",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01649",
"moleculeId": "d3cnm1m5lg3ftwjttw6njbok",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "d3cnm1m5lg3ftwjttw6njbok",
"inchikey": "OMOSQIAXBHOKHD-UHFFFAOYSA-N",
"smiles": "CN(C)CCCCN(C)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)OCC1CC21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07pb00m75idd7nlg21up",
"routeId": "cmisc07pa00m65iddtl1n9wwr",
"moleculeId": "d3cnm1m5lg3ftwjttw6njbok",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160058731A1;0391;1845482\",\"rsmi\":\"F[c:10]1[c:11]([S:12](=[O:13])(=[O:14])[NH:15][c:16]2[cH:17][cH:18][c:19]3[c:20]([c:21]2[C:22](=[O:23])[OH:24])[O:25][CH2:26][CH:27]2[CH2:28][CH:29]32)[cH:30][cH:31][cH:32][cH:33]1.[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][CH2:6][CH2:7][NH:8][CH3:9]>CCN(CC)CC.CN1CCCC1=O>[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][CH2:6][CH2:7][N:8]([CH3:9])[c:10]1[c:11]([S:12](=[O:13])(=[O:14])[NH:15][c:16]2[cH:17][cH:18][c:19]3[c:20]([c:21]2[C:22](=[O:23])[OH:24])[O:25][CH2:26][CH:27]2[CH2:28][CH:29]32)[cH:30][cH:31][cH:32][cH:33]1\"}",
"molecule": {
"id": "d3cnm1m5lg3ftwjttw6njbok",
"inchikey": "OMOSQIAXBHOKHD-UHFFFAOYSA-N",
"smiles": "CN(C)CCCCN(C)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)OCC1CC21"
},
"children": [
{
"id": "cmisc07pb00m85iddrfmrvsx3",
"routeId": "cmisc07pa00m65iddtl1n9wwr",
"moleculeId": "e5vi5aq5nae6chipwxjgqhjk",
"parentId": "cmisc07pb00m75idd7nlg21up",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160058731A1;0793;1845584\",\"rsmi\":\"O=[CH:1][NH:2][CH2:3][CH2:4][CH2:5][CH2:6][N:7]([CH3:8])[CH3:9]>C1CCOC1.CCO.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][NH:2][CH2:3][CH2:4][CH2:5][CH2:6][N:7]([CH3:8])[CH3:9]\"}",
"molecule": {
"id": "e5vi5aq5nae6chipwxjgqhjk",
"inchikey": "UOTKNWSJLVKOJR-UHFFFAOYSA-N",
"smiles": "CNCCCCN(C)C"
},
"children": [
{
"id": "cmisc07pc00ma5iddgza8xi17",
"routeId": "cmisc07pa00m65iddtl1n9wwr",
"moleculeId": "bb9o2h8toe5e1lwavplajx4s",
"parentId": "cmisc07pb00m85iddrfmrvsx3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160058731A1;0796;1845585\",\"rsmi\":\"CCO[CH:9]=[O:10].[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][CH2:6][CH2:7][NH2:8]>>[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][CH2:6][CH2:7][NH:8][CH:9]=[O:10]\"}",
"molecule": {
"id": "bb9o2h8toe5e1lwavplajx4s",
"inchikey": "MPLDPQVXQGUBKN-UHFFFAOYSA-N",
"smiles": "CN(C)CCCCNC=O"
},
"children": [
{
"id": "cmisc07pc00mc5iddhyvepz3k",
"routeId": "cmisc07pa00m65iddtl1n9wwr",
"moleculeId": "cuiadp29jbpawmdjwzd2ntep",
"parentId": "cmisc07pc00ma5iddgza8xi17",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cuiadp29jbpawmdjwzd2ntep",
"inchikey": "WBJINCZRORDGAQ-UHFFFAOYSA-N",
"smiles": "CCOC=O"
},
"children": []
},
{
"id": "cmisc07pc00md5iddsz1ynwe5",
"routeId": "cmisc07pa00m65iddtl1n9wwr",
"moleculeId": "i7tv4un25zo2ua2keyjryvbn",
"parentId": "cmisc07pc00ma5iddgza8xi17",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i7tv4un25zo2ua2keyjryvbn",
"inchikey": "GCOWZPRIMFGIDQ-UHFFFAOYSA-N",
"smiles": "CN(C)CCCCN"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07pc00m95iddkgm9y6kx",
"routeId": "cmisc07pa00m65iddtl1n9wwr",
"moleculeId": "h27sq8w277gct09yyog7rd62",
"parentId": "cmisc07pb00m75idd7nlg21up",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160058731A1;0761;1845574\",\"rsmi\":\"C[O:3][C:2](=[O:1])[c:4]1[c:5]2[c:11]([cH:12][cH:13][c:14]1[NH:15][S:16](=[O:17])(=[O:18])[c:19]1[c:20]([F:21])[cH:22][cH:23][cH:24][cH:25]1)[CH:10]1[CH:8]([CH2:7][O:6]2)[CH2:9]1>C1COCCO1.O.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]2[c:11]([cH:12][cH:13][c:14]1[NH:15][S:16](=[O:17])(=[O:18])[c:19]1[c:20]([F:21])[cH:22][cH:23][cH:24][cH:25]1)[CH:10]1[CH:8]([CH2:7][O:6]2)[CH2:9]1\"}",
"molecule": {
"id": "h27sq8w277gct09yyog7rd62",
"inchikey": "APRLRDKBPDDFSD-UHFFFAOYSA-N",
"smiles": "O=C(O)c1c(NS(=O)(=O)c2ccccc2F)ccc2c1OCC1CC21"
},
"children": [
{
"id": "cmisc07pc00mb5iddkz4h1poa",
"routeId": "cmisc07pa00m65iddtl1n9wwr",
"moleculeId": "xrqletcmx16qlkwibudfm6ye",
"parentId": "cmisc07pc00m95iddkgm9y6kx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xrqletcmx16qlkwibudfm6ye",
"inchikey": "GPNWWUFZVLZTIE-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(NS(=O)(=O)c2ccccc2F)ccc2c1OCC1CC21"
},
"children": []
}
]
}
]
}
}