Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cccc(C)c1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C)c1
InChiKey
LPMCAZOLVBREKD-UHFFFAOYSA-N
Route Content Hash
5322e1ea8f8a52be5c73232065c99cb8c580c89eb2d1ed08e2da6ca1e184af50
Route Signature
99bc5117dbe30a5f0ccbf7ee14c90e34def6aceb89c2ef420d6ba2e728dad721
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": "cmisc085w02cx5idd3nje0e56",
"signature": "99bc5117dbe30a5f0ccbf7ee14c90e34def6aceb89c2ef420d6ba2e728dad721",
"contentHash": "5322e1ea8f8a52be5c73232065c99cb8c580c89eb2d1ed08e2da6ca1e184af50",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc085w02cw5iddcvqzh8m8",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00174",
"moleculeId": "i7yxi13o1irivxtxwnxnio7v",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "i7yxi13o1irivxtxwnxnio7v",
"inchikey": "LPMCAZOLVBREKD-UHFFFAOYSA-N",
"smiles": "COc1cccc(C)c1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc085x02cy5iddx3s3dpzp",
"routeId": "cmisc085w02cx5idd3nje0e56",
"moleculeId": "i7yxi13o1irivxtxwnxnio7v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140031348A1;0771;1480720\",\"rsmi\":\"COC[N:14]([c:13]1[c:7]([C:5]([c:4]2[c:3]([O:2][CH3:1])[cH:30][cH:29][cH:28][c:26]2[CH3:27])=[O:6])[n:8][cH:9][c:10]([Cl:11])[cH:12]1)[S:15](=[O:16])(=[O:17])[c:18]1[cH:19][c:20]([CH3:21])[c:22]([Cl:23])[cH:24][cH:25]1>C1COCCO1.Cl.O>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[c:7]2[n:8][cH:9][c:10]([Cl:11])[cH:12][c:13]2[NH:14][S:15](=[O:16])(=[O:17])[c:18]2[cH:19][c:20]([CH3:21])[c:22]([Cl:23])[cH:24][cH:25]2)[c:26]([CH3:27])[cH:28][cH:29][cH:30]1\"}",
"molecule": {
"id": "i7yxi13o1irivxtxwnxnio7v",
"inchikey": "LPMCAZOLVBREKD-UHFFFAOYSA-N",
"smiles": "COc1cccc(C)c1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C)c1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140031348A1;0769;1480719\",\"rsmi\":\"Br[c:11]1[c:5]([N:4]([CH2:3][O:2][CH3:1])[S:23](=[O:24])(=[O:25])[c:26]2[cH:27][c:28]([CH3:29])[c:30]([Cl:31])[cH:32][cH:33]2)[cH:6][c:7]([Cl:8])[cH:9][n:10]1.CON(C)[C:12](=[O:13])[c:14]1[c:15]([O:16][CH3:17])[cH:18][cH:19][cH:20][c:21]1[CH3:22]>>[CH3:1][O:2][CH2:3][N:4]([c:5]1[cH:6][c:7]([Cl:8])[cH:9][n:10][c:11]1[C:12](=[O:13])[c:14]1[c:15]([O:16][CH3:17])[cH:18][cH:19][cH:20][c:21]1[CH3:22])[S:23](=[O:24])(=[O:25])[c:26]1[cH:27][c:28]([CH3:29])[c:30]([Cl:31])[cH:32][cH:33]1\"}",
"molecule": {
"id": "rmqvyd1c5o9nrkvt6osezgd1",
"inchikey": "KEBCHNFBBLJBDC-UHFFFAOYSA-N",
"smiles": "COCN(c1cc(Cl)cnc1C(=O)c1c(C)cccc1OC)S(=O)(=O)c1ccc(Cl)c(C)c1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140031348A1;0763;1480716\",\"rsmi\":\"Cl[CH2:3][O:2][CH3:1].[NH:4]([c:5]1[cH:6][c:7]([Cl:8])[cH:9][n:10][c:11]1[Br:12])[S:13](=[O:14])(=[O:15])[c:16]1[cH:17][c:18]([CH3:19])[c:20]([Cl:21])[cH:22][cH:23]1>C1CCOC1.O=C(O)O.[K+].[K+]>[CH3:1][O:2][CH2:3][N:4]([c:5]1[cH:6][c:7]([Cl:8])[cH:9][n:10][c:11]1[Br:12])[S:13](=[O:14])(=[O:15])[c:16]1[cH:17][c:18]([CH3:19])[c:20]([Cl:21])[cH:22][cH:23]1\"}",
"molecule": {
"id": "zfdrukyeyoj37jrkt2eildk1",
"inchikey": "QKDCHBUFECEIKU-UHFFFAOYSA-N",
"smiles": "COCN(c1cc(Cl)cnc1Br)S(=O)(=O)c1ccc(Cl)c(C)c1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y4jy7z9mxpps4g7s3hzy3y7c",
"inchikey": "XJUZRXYOEPSWMB-UHFFFAOYSA-N",
"smiles": "COCCl"
},
"children": []
},
{
"id": "cmisc085x02d35iddwh1mx57a",
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"moleculeId": "es8cidt090ef479z3ly77ste",
"parentId": "cmisc085x02d05idd7osrgekn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140031348A1;0762;1480715\",\"rsmi\":\"Cl[S:8]([c:7]1[cH:6][cH:5][c:3]([Cl:4])[c:2]([CH3:1])[cH:20]1)(=[O:9])=[O:10].[NH2:11][c:12]1[cH:13][c:14]([Cl:15])[cH:16][n:17][c:18]1[Br:19]>c1ccncc1>[CH3:1][c:2]1[c:3]([Cl:4])[cH:5][cH:6][c:7]([S:8](=[O:9])(=[O:10])[NH:11][c:12]2[cH:13][c:14]([Cl:15])[cH:16][n:17][c:18]2[Br:19])[cH:20]1\"}",
"molecule": {
"id": "es8cidt090ef479z3ly77ste",
"inchikey": "HEVJZMXKCYPFDD-UHFFFAOYSA-N",
"smiles": "Cc1cc(S(=O)(=O)Nc2cc(Cl)cnc2Br)ccc1Cl"
},
"children": [
{
"id": "cmisc085y02d45idd1ip8m269",
"routeId": "cmisc085w02cx5idd3nje0e56",
"moleculeId": "rgrbitcvgbvu2j4lhue0lze9",
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"metadata": "{\"ID\":\"US20140031348A1;0757;1480712\",\"rsmi\":\"N[c:7]1[cH:6][cH:5][c:3]([Cl:4])[c:2]([CH3:1])[cH:12]1.[ClH:11].[S:8](=[O:9])=[O:10]>CC(=O)O.Cl.O=NO.[Na+]>[CH3:1][c:2]1[c:3]([Cl:4])[cH:5][cH:6][c:7]([S:8](=[O:9])(=[O:10])[Cl:11])[cH:12]1\"}",
"molecule": {
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"inchikey": "WEPYREBDJIVOHD-UHFFFAOYSA-N",
"smiles": "Cc1cc(S(=O)(=O)Cl)ccc1Cl"
},
"children": [
{
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"molecule": {
"id": "ydl2cao106zz2k7owydqle0d",
"inchikey": "HIHCTGNZNHSZPP-UHFFFAOYSA-N",
"smiles": "Cc1cc(N)ccc1Cl"
},
"children": []
},
{
"id": "cmisc085y02d75iddjh9q6w96",
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"molecule": {
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"smiles": "Cl"
},
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},
{
"id": "cmisc085z02d85iddlakradws",
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"molecule": {
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"smiles": "O=S=O"
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}
]
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{
"id": "cmisc085y02d55iddrqtvgurr",
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"moleculeId": "eou0sj71qyvlrvc3wwwfophy",
"parentId": "cmisc085x02d35iddwh1mx57a",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20140031348A1;0611;1480668\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([Cl:5])[cH:6][n:7][c:8]1[Br:9]>CCOCC.Cl.Cl[Sn]Cl.O.O>[NH2:1][c:2]1[cH:3][c:4]([Cl:5])[cH:6][n:7][c:8]1[Br:9]\"}",
"molecule": {
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"smiles": "Nc1cc(Cl)cnc1Br"
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},
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}
]
}
]
}
]
},
{
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"smiles": "COc1cccc(C)c1C(=O)N(C)OC"
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}
]
}
]
}
}