Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(c5nnnn5-c5ccccc5)CC4)c[nH]c23)n1
InChiKey
DFEUKUSUMPSATM-UHFFFAOYSA-N
Route Content Hash
056ca255c4a0a98b33cda8f059eca42c6f3463dd15b14e8eebcb961bf6bf6d35
Route Signature
7d8073f8f28ff1ddd39c8cff6847e2744c4edb749de2b030cc32560e9f2dbef9
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a0400g67qdda5yoeob8",
"signature": "7d8073f8f28ff1ddd39c8cff6847e2744c4edb749de2b030cc32560e9f2dbef9",
"contentHash": "056ca255c4a0a98b33cda8f059eca42c6f3463dd15b14e8eebcb961bf6bf6d35",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0a0400g57qddp9q837bh",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09465",
"moleculeId": "pql1alithplaex9svv9k5sdu",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pql1alithplaex9svv9k5sdu",
"inchikey": "DFEUKUSUMPSATM-UHFFFAOYSA-N",
"smiles": "Cc1ccn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(c5nnnn5-c5ccccc5)CC4)c[nH]c23)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a0500g77qddv8z2z1k1",
"routeId": "cmisc0a0400g67qdda5yoeob8",
"moleculeId": "pql1alithplaex9svv9k5sdu",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07807676B2;0320;1018721\",\"rsmi\":\"Br[c:5]1[c:6]2[nH:7][cH:8][c:9]([C:10](=[O:11])[C:12](=[O:13])[N:14]3[CH2:15][CH2:16][N:17]([c:18]4[n:19][n:20][n:21][n:22]4-[c:23]4[cH:24][cH:25][cH:26][cH:27][cH:28]4)[CH2:29][CH2:30]3)[c:31]2[c:32]([F:33])[cH:34][n:35]1.[CH3:1][c:2]1[n:3][nH:4][cH:36][cH:37]1>CN1CCCC1=O.CO.O=C(O)O.[Cu].[K+].[K+]>[CH3:1][c:2]1[n:3][n:4](-[c:5]2[c:6]3[nH:7][cH:8][c:9]([C:10](=[O:11])[C:12](=[O:13])[N:14]4[CH2:15][CH2:16][N:17]([c:18]5[n:19][n:20][n:21][n:22]5-[c:23]5[cH:24][cH:25][cH:26][cH:27][cH:28]5)[CH2:29][CH2:30]4)[c:31]3[c:32]([F:33])[cH:34][n:35]2)[cH:36][cH:37]1\"}",
"molecule": {
"id": "pql1alithplaex9svv9k5sdu",
"inchikey": "DFEUKUSUMPSATM-UHFFFAOYSA-N",
"smiles": "Cc1ccn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(c5nnnn5-c5ccccc5)CC4)c[nH]c23)n1"
},
"children": [
{
"id": "cmisc0a0500g87qdd1hm5turl",
"routeId": "cmisc0a0400g67qdda5yoeob8",
"moleculeId": "pgj0qvpcscz4qe893c4i3vgf",
"parentId": "cmisc0a0500g77qddv8z2z1k1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pgj0qvpcscz4qe893c4i3vgf",
"inchikey": "XKVUYEYANWFIJX-UHFFFAOYSA-N",
"smiles": "Cc1cc[nH]n1"
},
"children": []
},
{
"id": "cmisc0a0500g97qddwdk4igdu",
"routeId": "cmisc0a0400g67qdda5yoeob8",
"moleculeId": "igbwqt37p9pfs4czs75xps1z",
"parentId": "cmisc0a0500g77qddv8z2z1k1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07807676B2;0318;1018720\",\"rsmi\":\"O[C:3]([C:2](=[O:1])[c:22]1[cH:23][nH:24][c:25]2[c:26]([Br:27])[n:28][cH:29][c:30]([F:31])[c:32]12)=[O:4].[NH:5]1[CH2:6][CH2:7][N:8]([c:9]2[n:10][n:11][n:12][n:13]2-[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[CH2:20][CH2:21]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[B-](F)(F)F>[O:1]=[C:2]([C:3](=[O:4])[N:5]1[CH2:6][CH2:7][N:8]([c:9]2[n:10][n:11][n:12][n:13]2-[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[CH2:20][CH2:21]1)[c:22]1[cH:23][nH:24][c:25]2[c:26]([Br:27])[n:28][cH:29][c:30]([F:31])[c:32]12\"}",
"molecule": {
"id": "igbwqt37p9pfs4czs75xps1z",
"inchikey": "VGTAXUWLRKSWSD-UHFFFAOYSA-N",
"smiles": "O=C(C(=O)N1CCN(c2nnnn2-c2ccccc2)CC1)c1c[nH]c2c(Br)ncc(F)c12"
},
"children": [
{
"id": "cmisc0a0500ga7qddlyicee6p",
"routeId": "cmisc0a0400g67qdda5yoeob8",
"moleculeId": "qkyu9x6c4pymr87wpl3u92xu",
"parentId": "cmisc0a0500g97qddwdk4igdu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qkyu9x6c4pymr87wpl3u92xu",
"inchikey": "UQZYOOVMSWTBBJ-UHFFFAOYSA-N",
"smiles": "O=C(O)C(=O)c1c[nH]c2c(Br)ncc(F)c12"
},
"children": []
},
{
"id": "cmisc0a0500gb7qdd2ifwcxw0",
"routeId": "cmisc0a0400g67qdda5yoeob8",
"moleculeId": "g3348uxfunbu4mox1ktnscb6",
"parentId": "cmisc0a0500g97qddwdk4igdu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "g3348uxfunbu4mox1ktnscb6",
"inchikey": "YEJXVAVZMPQAIT-UHFFFAOYSA-N",
"smiles": "c1ccc(-n2nnnc2N2CCNCC2)cc1"
},
"children": []
}
]
}
]
}
}