Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)OCc1cnc(Nc2ccccc2)nc1
InChiKey
QKFRMHNJVGDMNA-UHFFFAOYSA-N
Route Content Hash
26aa9d8ceca1d294605564395fd2f5cc21222c0f4f8b28863e8e9623c26a618f
Route Signature
73879c9802abce38cf692bd471867dd92f7624b76d8395537d12c39748d4c177
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": "cmisbzzz5017719dd0zxnxp3p",
"signature": "73879c9802abce38cf692bd471867dd92f7624b76d8395537d12c39748d4c177",
"contentHash": "26aa9d8ceca1d294605564395fd2f5cc21222c0f4f8b28863e8e9623c26a618f",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cw500rca8dd179egufy",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07954",
"moleculeId": "xkekfrlno0axcqmhm9lfpqfk",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xkekfrlno0axcqmhm9lfpqfk",
"inchikey": "QKFRMHNJVGDMNA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1cnc(Nc2ccccc2)nc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzz6017819dd02c4nwfn",
"routeId": "cmisbzzz5017719dd0zxnxp3p",
"moleculeId": "xkekfrlno0axcqmhm9lfpqfk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213361A1;0862;494851\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][c:10]1[cH:11][n:12][c:13]([NH:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[n:21][cH:22]1>CCOC(C)=O.CN(C)C=O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][n:12][c:13]([NH:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[n:21][cH:22]1\"}",
"molecule": {
"id": "xkekfrlno0axcqmhm9lfpqfk",
"inchikey": "QKFRMHNJVGDMNA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1cnc(Nc2ccccc2)nc1"
},
"children": [
{
"id": "cmisbzzz7017919ddefts255n",
"routeId": "cmisbzzz5017719dd0zxnxp3p",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzzz6017819dd02c4nwfn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzzz7017a19ddqbazzveq",
"routeId": "cmisbzzz5017719dd0zxnxp3p",
"moleculeId": "v38yu2qktb98mbcdxuxo8n2t",
"parentId": "cmisbzzz6017819dd02c4nwfn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213361A1;0859;494850\",\"rsmi\":\"CCO[C:2](=[O:1])[c:3]1[cH:4][n:5][c:6]([NH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:14][cH:15]1>CC(C)C[Al+]CC(C)C.CCOC(C)=O.Cc1ccccc1.Cc1ccccc1.[HH]>[OH:1][CH2:2][c:3]1[cH:4][n:5][c:6]([NH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:14][cH:15]1\"}",
"molecule": {
"id": "v38yu2qktb98mbcdxuxo8n2t",
"inchikey": "IQMKUEYDTWZFSH-UHFFFAOYSA-N",
"smiles": "OCc1cnc(Nc2ccccc2)nc1"
},
"children": [
{
"id": "cmisbzzz7017b19ddsuozwbt5",
"routeId": "cmisbzzz5017719dd0zxnxp3p",
"moleculeId": "w7652e2dyiozojf2t18ns17r",
"parentId": "cmisbzzz7017a19ddqbazzveq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213361A1;0856;494849\",\"rsmi\":\"CS[c:9]1[n:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:18][n:17]1.[NH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1>CCOC(C)=O.ClCCl.O=C(OO)c1cccc(Cl)c1.O=C(O)C(O)C(O)C(=O)O.[K+].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([NH:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[n:17][cH:18]1\"}",
"molecule": {
"id": "w7652e2dyiozojf2t18ns17r",
"inchikey": "VDFXHOLXBPOFSI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(Nc2ccccc2)nc1"
},
"children": [
{
"id": "cmisbzzz7017c19dd9bv1nmcz",
"routeId": "cmisbzzz5017719dd0zxnxp3p",
"moleculeId": "ldsd6hxtt0szb2dfs88catb8",
"parentId": "cmisbzzz7017b19ddsuozwbt5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ldsd6hxtt0szb2dfs88catb8",
"inchikey": "LVNRRUKCFUSBDL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(SC)nc1"
},
"children": []
},
{
"id": "cmisbzzz8017d19ddas4n8uzm",
"routeId": "cmisbzzz5017719dd0zxnxp3p",
"moleculeId": "zh1bm7hn74vn13855grxmwmq",
"parentId": "cmisbzzz7017b19ddsuozwbt5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zh1bm7hn74vn13855grxmwmq",
"inchikey": "PAYRUJLWNCNPSJ-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}