Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nn(C)c(-c2ccc(O)c(CCN(C)C)c2)c1C
InChiKey
GAEJIRUUZOACPW-UHFFFAOYSA-N
Route Content Hash
31de963401f95d5ffb22a289ea47a7da88d66ed19220143ae1295afe8aaebe35
Route Signature
af2db831669c75cc8ff8caa3f093930096638031a2b7ef673def95a62710efa9
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a5c00z57qddpuawsru7",
"signature": "af2db831669c75cc8ff8caa3f093930096638031a2b7ef673def95a62710efa9",
"contentHash": "31de963401f95d5ffb22a289ea47a7da88d66ed19220143ae1295afe8aaebe35",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a5b00z47qddcrq8rot3",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04585",
"moleculeId": "cxwa4uq62pkivzthms76d9wl",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cxwa4uq62pkivzthms76d9wl",
"inchikey": "GAEJIRUUZOACPW-UHFFFAOYSA-N",
"smiles": "Cc1nn(C)c(-c2ccc(O)c(CCN(C)C)c2)c1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a5d00z67qddaihte7gx",
"routeId": "cmisc0a5c00z57qddpuawsru7",
"moleculeId": "cxwa4uq62pkivzthms76d9wl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120322842A1;0161;1312781\",\"rsmi\":\"C[O:16][c:15]1[c:9]([CH2:10][CH2:11][N:12]([CH3:13])[CH3:14])[cH:8][c:7](-[c:6]2[n:4]([CH3:5])[n:3][c:2]([CH3:1])[c:19]2[CH3:20])[cH:18][cH:17]1>BrB(Br)Br.CO.ClCCl>[CH3:1][c:2]1[n:3][n:4]([CH3:5])[c:6](-[c:7]2[cH:8][c:9]([CH2:10][CH2:11][N:12]([CH3:13])[CH3:14])[c:15]([OH:16])[cH:17][cH:18]2)[c:19]1[CH3:20]\"}",
"molecule": {
"id": "cxwa4uq62pkivzthms76d9wl",
"inchikey": "GAEJIRUUZOACPW-UHFFFAOYSA-N",
"smiles": "Cc1nn(C)c(-c2ccc(O)c(CCN(C)C)c2)c1C"
},
"children": [
{
"id": "cmisc0a5d00z77qddhil3avr9",
"routeId": "cmisc0a5c00z57qddpuawsru7",
"moleculeId": "ieuu07gc4k0f1kxe473pfj59",
"parentId": "cmisc0a5d00z67qddaihte7gx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120322842A1;0159;1312780\",\"rsmi\":\"CC1(C)OB([c:11]2[cH:10][c:4]([CH2:5][CH2:6][N:7]([CH3:8])[CH3:9])[c:3]([O:2][CH3:1])[cH:21][cH:20]2)OC1(C)C.O=S(=O)(O[c:12]1[c:13]([CH3:14])[c:15]([CH3:16])[n:17][n:18]1[CH3:19])C(F)(F)F>COCCOC.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[c:4]([CH2:5][CH2:6][N:7]([CH3:8])[CH3:9])[cH:10][c:11](-[c:12]2[c:13]([CH3:14])[c:15]([CH3:16])[n:17][n:18]2[CH3:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "ieuu07gc4k0f1kxe473pfj59",
"inchikey": "ALDZVUPUVREUQG-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2c(C)c(C)nn2C)cc1CCN(C)C"
},
"children": [
{
"id": "cmisc0a5d00z87qddrq4xnhiz",
"routeId": "cmisc0a5c00z57qddpuawsru7",
"moleculeId": "zkwiz7ocq9qgc7e1c9qzi221",
"parentId": "cmisc0a5d00z77qddhil3avr9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120322842A1;0150;1312778\",\"rsmi\":\"Br[c:11]1[cH:10][c:4]([CH2:5][CH2:6][N:7]([CH3:8])[CH3:9])[c:3]([O:2][CH3:1])[cH:22][cH:21]1.CC(C)O[B:12]1[O:13][C:14]([CH3:15])([CH3:16])[C:17]([CH3:18])([CH3:19])[O:20]1>C1CCOC1.[Li]CCCC>[CH3:1][O:2][c:3]1[c:4]([CH2:5][CH2:6][N:7]([CH3:8])[CH3:9])[cH:10][c:11]([B:12]2[O:13][C:14]([CH3:15])([CH3:16])[C:17]([CH3:18])([CH3:19])[O:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "zkwiz7ocq9qgc7e1c9qzi221",
"inchikey": "PWEUFUXULMVQPC-UHFFFAOYSA-N",
"smiles": "COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CCN(C)C"
},
"children": [
{
"id": "cmisc0a5e00za7qdd7oqz9h43",
"routeId": "cmisc0a5c00z57qddpuawsru7",
"moleculeId": "d4f5z66c4n489ug0ou9bnvm0",
"parentId": "cmisc0a5d00z87qddrq4xnhiz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d4f5z66c4n489ug0ou9bnvm0",
"inchikey": "MRWWWZLJWNIEEJ-UHFFFAOYSA-N",
"smiles": "CC(C)OB1OC(C)(C)C(C)(C)O1"
},
"children": []
},
{
"id": "cmisc0a5e00zb7qdd8s4lls04",
"routeId": "cmisc0a5c00z57qddpuawsru7",
"moleculeId": "fvov4pqgveth7id7y23hftrx",
"parentId": "cmisc0a5d00z87qddrq4xnhiz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fvov4pqgveth7id7y23hftrx",
"inchikey": "MKEVRVXKHZKTSM-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)cc1CCN(C)C"
},
"children": []
}
]
},
{
"id": "cmisc0a5d00z97qdd6d4uhbun",
"routeId": "cmisc0a5c00z57qddpuawsru7",
"moleculeId": "vp33j5s5f0et9rdula746jey",
"parentId": "cmisc0a5d00z77qddhil3avr9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vp33j5s5f0et9rdula746jey",
"inchikey": "LONSSJBNBWNHJE-UHFFFAOYSA-N",
"smiles": "Cc1nn(C)c(OS(=O)(=O)C(F)(F)F)c1C"
},
"children": []
}
]
}
]
}
}