Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChiKey
UHTHHESEBZOYNR-UHFFFAOYSA-N
Route Content Hash
dbd778c0ab4951274eeaa17d7b1c8d3b3c551abd61a24be9bc607dae3c74aa30
Route Signature
81a6650e6825c440991f1481ebeae7f6ae910bc42e4520cc1b667a9ef9b6dec3
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwu100l4zfddanit0qdy",
"signature": "81a6650e6825c440991f1481ebeae7f6ae910bc42e4520cc1b667a9ef9b6dec3",
"contentHash": "dbd778c0ab4951274eeaa17d7b1c8d3b3c551abd61a24be9bc607dae3c74aa30",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc0fsn00mpbodd80ayiium",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-08852",
"moleculeId": "m7najsgfjowk7e97wqus7y0a",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "m7najsgfjowk7e97wqus7y0a",
"inchikey": "UHTHHESEBZOYNR-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 5
},
"rootNode": {
"id": "cmisbzwu100l5zfdd1gasbtdr",
"routeId": "cmisbzwu100l4zfddanit0qdy",
"moleculeId": "m7najsgfjowk7e97wqus7y0a",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160130249A1;0208;1874700\",\"rsmi\":\"CC(C)(C)O[C:11](=O)[N:10]1[CH2:9][CH2:8][CH:7]([CH2:6][O:5][c:4]2[c:3]([O:2][CH3:1])[cH:30][c:29]3[c:15]([cH:14]2)[n:16][cH:17][n:18][c:19]3[NH:20][c:21]2[c:22]([F:23])[cH:24][c:25]([Br:26])[cH:27][cH:28]2)[CH2:13][CH2:12]1>C=O.O=CO>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9][N:10]([CH3:11])[CH2:12][CH2:13]2)[cH:14][c:15]2[n:16][cH:17][n:18][c:19]([NH:20][c:21]3[c:22]([F:23])[cH:24][c:25]([Br:26])[cH:27][cH:28]3)[c:29]2[cH:30]1\"}",
"molecule": {
"id": "m7najsgfjowk7e97wqus7y0a",
"inchikey": "UHTHHESEBZOYNR-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1"
},
"children": [
{
"id": "cmisbzwu200l6zfdd4spkrcr9",
"routeId": "cmisbzwu100l4zfddanit0qdy",
"moleculeId": "a5vko6voei52nrt39at2mll2",
"parentId": "cmisbzwu100l5zfdd1gasbtdr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160130249A1;0201;1874699\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:6][CH:7]2[CH2:8][CH2:9][N:10]([C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[CH2:18][CH2:19]2)cc1.[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:20][c:21]2[n:22][cH:23][n:24][c:25]([NH:26][c:27]3[c:28]([F:29])[cH:30][c:31]([Br:32])[cH:33][cH:34]3)[c:35]2[cH:36]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9][N:10]([C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[CH2:18][CH2:19]2)[cH:20][c:21]2[n:22][cH:23][n:24][c:25]([NH:26][c:27]3[c:28]([F:29])[cH:30][c:31]([Br:32])[cH:33][cH:34]3)[c:35]2[cH:36]1\"}",
"molecule": {
"id": "a5vko6voei52nrt39at2mll2",
"inchikey": "DJQLEEANCWENKG-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)OC(C)(C)C)CC1"
},
"children": [
{
"id": "cmisbzwu200l7zfdd951yw94v",
"routeId": "cmisbzwu100l4zfddanit0qdy",
"moleculeId": "re7mtf3svq9qmhr3q67v4t4g",
"parentId": "cmisbzwu200l6zfdd4spkrcr9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160130249A1;0191;1874697\",\"rsmi\":\"c1ccc(C[O:5][c:4]2[c:3]([O:2][CH3:1])[cH:22][c:21]3[c:7]([cH:6]2)[n:8][cH:9][n:10][c:11]3[NH:12][c:13]2[c:14]([F:15])[cH:16][c:17]([Br:18])[cH:19][cH:20]2)cc1>Cl.O=C(O)C(F)(F)F>[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:6][c:7]2[n:8][cH:9][n:10][c:11]([NH:12][c:13]3[c:14]([F:15])[cH:16][c:17]([Br:18])[cH:19][cH:20]3)[c:21]2[cH:22]1\"}",
"molecule": {
"id": "re7mtf3svq9qmhr3q67v4t4g",
"inchikey": "XIHOMGRMQWNHHB-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1O"
},
"children": [
{
"id": "cmisbzwu200l9zfddcbro6edq",
"routeId": "cmisbzwu100l4zfddanit0qdy",
"moleculeId": "ldny4ellqhu3h7ary5fxgdnr",
"parentId": "cmisbzwu200l7zfdd951yw94v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ldny4ellqhu3h7ary5fxgdnr",
"inchikey": "UPEHYJHYPMGWJC-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCc1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisbzwu200l8zfddsxs5qpg7",
"routeId": "cmisbzwu100l4zfddanit0qdy",
"moleculeId": "u3yho49gz2br07wb2iwbbv9d",
"parentId": "cmisbzwu200l6zfdd4spkrcr9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160130249A1;0199;1874698\",\"rsmi\":\"Cl[S:6]([c:5]1[c:2]([CH3:1])[cH:3][cH:4][cH:25][cH:24]1)(=[O:7])=[O:8].[OH:9][CH2:10][CH:11]1[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22][CH2:23]1>C1CN2CCN1CC2.CCOCC.COC(C)(C)C>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[O:9][CH2:10][CH:11]2[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22][CH2:23]2)[cH:24][cH:25]1\"}",
"molecule": {
"id": "u3yho49gz2br07wb2iwbbv9d",
"inchikey": "DARTVAOOTJKHQW-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1"
},
"children": [
{
"id": "cmisbzwu200lazfdddxam6pj6",
"routeId": "cmisbzwu100l4zfddanit0qdy",
"moleculeId": "oy2pqpkqiq9cb36a0og96pz0",
"parentId": "cmisbzwu200l8zfddsxs5qpg7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oy2pqpkqiq9cb36a0og96pz0",
"inchikey": "CTEDVGRUGMPBHE-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(CO)CC1"
},
"children": []
},
{
"id": "cmisbzwu200lbzfdd134zhm6z",
"routeId": "cmisbzwu100l4zfddanit0qdy",
"moleculeId": "ni3k5n0ply5y5j8q4d8zip97",
"parentId": "cmisbzwu200l8zfddsxs5qpg7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ni3k5n0ply5y5j8q4d8zip97",
"inchikey": "HDECRAPHCDXMIJ-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1S(=O)(=O)Cl"
},
"children": []
}
]
}
]
}
]
}
}