Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C)cc(C(c2cc(C)cc(C)c2)n2cccc(C(=O)O)c2=O)c1
InChiKey
CXAWSWUAQGCNAR-UHFFFAOYSA-N
Route Content Hash
a6fde476a6c2460a6e70268ac1222fa64135d5684fb66c232279f73d262d4a69
Route Signature
c58524020941e970ba8aa6a3e53a82c5eb3850d6d87a188cdd5cc1ebed4eaf2f
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": "cmisc0ac001me7qdd3mri6crj",
"signature": "c58524020941e970ba8aa6a3e53a82c5eb3850d6d87a188cdd5cc1ebed4eaf2f",
"contentHash": "a6fde476a6c2460a6e70268ac1222fa64135d5684fb66c232279f73d262d4a69",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0ac001md7qdduc59gwm0",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04827",
"moleculeId": "nwiyt1xhnwrm1obdxoopnsrx",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nwiyt1xhnwrm1obdxoopnsrx",
"inchikey": "CXAWSWUAQGCNAR-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)cc(C(c2cc(C)cc(C)c2)n2cccc(C(=O)O)c2=O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ac101mf7qdd3tmbaaq1",
"routeId": "cmisc0ac001me7qdd3mri6crj",
"moleculeId": "nwiyt1xhnwrm1obdxoopnsrx",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080188528A1;0483;598301\",\"rsmi\":\"C[O:24][C:22]([c:21]1[cH:20][cH:19][cH:18][n:17]([CH:8]([c:7]2[cH:6][c:4]([CH3:5])[cH:3][c:2]([CH3:1])[cH:27]2)[c:9]2[cH:10][c:11]([CH3:12])[cH:13][c:14]([CH3:15])[cH:16]2)[c:25]1=[O:26])=[O:23]>CO.[Na+].O>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[cH:6][c:7]([CH:8]([c:9]2[cH:10][c:11]([CH3:12])[cH:13][c:14]([CH3:15])[cH:16]2)[n:17]2[cH:18][cH:19][cH:20][c:21]([C:22](=[O:23])[OH:24])[c:25]2=[O:26])[cH:27]1\"}",
"molecule": {
"id": "nwiyt1xhnwrm1obdxoopnsrx",
"inchikey": "CXAWSWUAQGCNAR-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)cc(C(c2cc(C)cc(C)c2)n2cccc(C(=O)O)c2=O)c1"
},
"children": [
{
"id": "cmisc0ac101mg7qdd90flv95b",
"routeId": "cmisc0ac001me7qdd3mri6crj",
"moleculeId": "kjpa0jgscw80nep09nhxmlbq",
"parentId": "cmisc0ac101mf7qdd3tmbaaq1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080188528A1;0483;598300\",\"rsmi\":\"Br[CH:10]([c:11]1[cH:12][c:13]([CH3:14])[cH:15][c:16]([CH3:17])[cH:18]1)[c:19]1[cH:20][c:21]([CH3:22])[cH:23][c:24]([CH3:25])[cH:26]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][nH:9][c:27]1=[O:28]>CN(C)C=O.Cl.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][n:9]([CH:10]([c:11]2[cH:12][c:13]([CH3:14])[cH:15][c:16]([CH3:17])[cH:18]2)[c:19]2[cH:20][c:21]([CH3:22])[cH:23][c:24]([CH3:25])[cH:26]2)[c:27]1=[O:28]\"}",
"molecule": {
"id": "kjpa0jgscw80nep09nhxmlbq",
"inchikey": "LXBRFNSRCRMHJB-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccn(C(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1=O"
},
"children": [
{
"id": "cmisc0ac101mh7qddvsy17r47",
"routeId": "cmisc0ac001me7qdd3mri6crj",
"moleculeId": "zcoyykscrd1228n3cayn5f8j",
"parentId": "cmisc0ac101mg7qdd90flv95b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zcoyykscrd1228n3cayn5f8j",
"inchikey": "SILBTMNCGYLTOK-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccnc1O"
},
"children": []
},
{
"id": "cmisc0ac101mi7qdd3kyrn95f",
"routeId": "cmisc0ac001me7qdd3mri6crj",
"moleculeId": "cxp1kj8317w6bi2imkxn1t8e",
"parentId": "cmisc0ac101mg7qdd90flv95b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080188528A1;0483;598299\",\"rsmi\":\"O[CH:8]([c:7]1[cH:6][c:4]([CH3:5])[cH:3][c:2]([CH3:1])[cH:18]1)[c:10]1[cH:11][c:12]([CH3:13])[cH:14][c:15]([CH3:16])[cH:17]1.[BrH:9]>CC(=O)O>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[cH:6][c:7]([CH:8]([Br:9])[c:10]2[cH:11][c:12]([CH3:13])[cH:14][c:15]([CH3:16])[cH:17]2)[cH:18]1\"}",
"molecule": {
"id": "cxp1kj8317w6bi2imkxn1t8e",
"inchikey": "DYTKIPKWLRLBOV-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)cc(C(Br)c2cc(C)cc(C)c2)c1"
},
"children": [
{
"id": "cmisc0ac201mj7qddtwqiqm0k",
"routeId": "cmisc0ac001me7qdd3mri6crj",
"moleculeId": "drktij7mo22reftheexe6y48",
"parentId": "cmisc0ac101mi7qdd3kyrn95f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "drktij7mo22reftheexe6y48",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"children": []
},
{
"id": "cmisc0ac201mk7qddb5pyndzh",
"routeId": "cmisc0ac001me7qdd3mri6crj",
"moleculeId": "nn3xlzcerm4nwfhpb17614dr",
"parentId": "cmisc0ac101mi7qdd3kyrn95f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080188528A1;0483;598298\",\"rsmi\":\"Br[c:7]1[cH:6][c:4]([CH3:5])[cH:3][c:2]([CH3:1])[cH:18]1.[CH:8](=[O:9])[c:10]1[cH:11][c:12]([CH3:13])[cH:14][c:15]([CH3:16])[cH:17]1>C1CCOC1.[Li]CCCC>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[cH:6][c:7]([CH:8]([OH:9])[c:10]2[cH:11][c:12]([CH3:13])[cH:14][c:15]([CH3:16])[cH:17]2)[cH:18]1\"}",
"molecule": {
"id": "nn3xlzcerm4nwfhpb17614dr",
"inchikey": "YWJAKFCLJVEZLB-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)cc(C(O)c2cc(C)cc(C)c2)c1"
},
"children": [
{
"id": "cmisc0ac201ml7qdds1up7jvz",
"routeId": "cmisc0ac001me7qdd3mri6crj",
"moleculeId": "lh6xdy17wtihznd52bhtbqzm",
"parentId": "cmisc0ac201mk7qddb5pyndzh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lh6xdy17wtihznd52bhtbqzm",
"inchikey": "LMFRTSBQRLSJHC-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)cc(Br)c1"
},
"children": []
},
{
"id": "cmisc0ac201mm7qdd8xmthrk6",
"routeId": "cmisc0ac001me7qdd3mri6crj",
"moleculeId": "jm4sy0vy0ka2p4yac4vurf18",
"parentId": "cmisc0ac201mk7qddb5pyndzh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jm4sy0vy0ka2p4yac4vurf18",
"inchikey": "NBEFMISJJNGCIZ-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)cc(C=O)c1"
},
"children": []
}
]
}
]
}
]
}
]
}
}