Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
c1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(C2CC2)c1
InChiKey
LXJFPOARVXFOMO-UHFFFAOYSA-N
Route Content Hash
77c01af44d176aa3cb61fbda1419d8bc214b2a196b0aa05aa8ac853be47fa1b6
Route Signature
f58f8ec80fbfeced9c85a4ddde4e87ee29a6086827ee89600b9244c6175647ba
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07o200i45iddt18wbrnw",
"signature": "f58f8ec80fbfeced9c85a4ddde4e87ee29a6086827ee89600b9244c6175647ba",
"contentHash": "77c01af44d176aa3cb61fbda1419d8bc214b2a196b0aa05aa8ac853be47fa1b6",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07o200i35idd38aefcd9",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03969",
"moleculeId": "f2j9ujmwuvpuyufbn2kgx2yr",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "f2j9ujmwuvpuyufbn2kgx2yr",
"inchikey": "LXJFPOARVXFOMO-UHFFFAOYSA-N",
"smiles": "c1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(C2CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07o300i55iddtjujsufq",
"routeId": "cmisc07o200i45iddt18wbrnw",
"moleculeId": "f2j9ujmwuvpuyufbn2kgx2yr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08759532B2;0888;1473931\",\"rsmi\":\"F[c:4]1[n:3][cH:2][cH:1][cH:26][c:22]1[CH:23]1[CH2:24][CH2:25]1.[OH:5][c:6]1[cH:7][cH:8][c:9]([NH:10][c:11]2[n:12][c:13]3[c:14]([cH:15][cH:16][cH:17][cH:18]3)[s:19]2)[cH:20][cH:21]1>CCOC(C)=O.CS(C)=O.O=C(O)O.[Cs+].[Cs+]>[cH:1]1[cH:2][n:3][c:4]([O:5][c:6]2[cH:7][cH:8][c:9]([NH:10][c:11]3[n:12][c:13]4[c:14]([cH:15][cH:16][cH:17][cH:18]4)[s:19]3)[cH:20][cH:21]2)[c:22]([CH:23]2[CH2:24][CH2:25]2)[cH:26]1\"}",
"molecule": {
"id": "f2j9ujmwuvpuyufbn2kgx2yr",
"inchikey": "LXJFPOARVXFOMO-UHFFFAOYSA-N",
"smiles": "c1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(C2CC2)c1"
},
"children": [
{
"id": "cmisc07o300i65iddzicwoh6b",
"routeId": "cmisc07o200i45iddt18wbrnw",
"moleculeId": "zmd979xfe1cn0c73lnzffdxk",
"parentId": "cmisc07o300i55iddtjujsufq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08759532B2;0886;1473930\",\"rsmi\":\"Br[c:7]1[c:2]([F:1])[n:3][cH:4][cH:5][cH:6]1.OB(O)[CH:8]1[CH2:9][CH2:10]1>C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(=O)O.CC(=O)O.Cc1ccccc1.O.O=P(O)(O)O.[K+].[K+].[K+].[Pd+2]>[F:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1[CH:8]1[CH2:9][CH2:10]1\"}",
"molecule": {
"id": "zmd979xfe1cn0c73lnzffdxk",
"inchikey": "VVFSMQRQXSDRMJ-UHFFFAOYSA-N",
"smiles": "Fc1ncccc1C1CC1"
},
"children": [
{
"id": "cmisc07o300i85idd3vytfqqd",
"routeId": "cmisc07o200i45iddt18wbrnw",
"moleculeId": "banmr3r1ii4l4my7h6q87f6m",
"parentId": "cmisc07o300i65iddzicwoh6b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "banmr3r1ii4l4my7h6q87f6m",
"inchikey": "KESUTBOSNOHAMK-UHFFFAOYSA-N",
"smiles": "Fc1ncccc1Br"
},
"children": []
},
{
"id": "cmisc07o300i95iddogjhwdhs",
"routeId": "cmisc07o200i45iddt18wbrnw",
"moleculeId": "prxy1iya6ey7gnuprlbh4f77",
"parentId": "cmisc07o300i65iddzicwoh6b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "prxy1iya6ey7gnuprlbh4f77",
"inchikey": "WLVKDFJTYKELLQ-UHFFFAOYSA-N",
"smiles": "OB(O)C1CC1"
},
"children": []
}
]
},
{
"id": "cmisc07o300i75iddvo6h38ei",
"routeId": "cmisc07o200i45iddt18wbrnw",
"moleculeId": "h2zlo4wyag8tb8t2e0q7v1yt",
"parentId": "cmisc07o300i55iddtjujsufq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08759532B2;0884;1473929\",\"rsmi\":\"Cl[c:7]1[n:8][c:9]2[c:10]([cH:11][cH:12][cH:13][cH:14]2)[s:15]1.[OH:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:16][cH:17]1>CN1CCCC1=O>[OH:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[n:8][c:9]3[c:10]([cH:11][cH:12][cH:13][cH:14]3)[s:15]2)[cH:16][cH:17]1\"}",
"molecule": {
"id": "h2zlo4wyag8tb8t2e0q7v1yt",
"inchikey": "UDMCMTZJPDRNDO-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Nc2nc3ccccc3s2)cc1"
},
"children": [
{
"id": "cmisc07o300ia5iddgi9tr55j",
"routeId": "cmisc07o200i45iddt18wbrnw",
"moleculeId": "iu1feevoq85a3dsq8u638lnf",
"parentId": "cmisc07o300i75iddvo6h38ei",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iu1feevoq85a3dsq8u638lnf",
"inchikey": "BSQLQMLFTHJVKS-UHFFFAOYSA-N",
"smiles": "Clc1nc2ccccc2s1"
},
"children": []
},
{
"id": "cmisc07o400ib5iddefz033b0",
"routeId": "cmisc07o200i45iddt18wbrnw",
"moleculeId": "s7fmel9v926a9n3cjwenpukr",
"parentId": "cmisc07o300i75iddvo6h38ei",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s7fmel9v926a9n3cjwenpukr",
"inchikey": "PLIKAWJENQZMHA-UHFFFAOYSA-N",
"smiles": "Nc1ccc(O)cc1"
},
"children": []
}
]
}
]
}
}