Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChiKey
SQJDLYFEJSIHPR-UHFFFAOYSA-N
Route Content Hash
9db52e42fbd607b17219c07c623c94bee6cd90f5ddfbdc75ae9e460c9d3063aa
Route Signature
cb14d544c71ee328899ff0c5e02c49f1fa55c38e4efdff4c35e521f77b6c08ff
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwp4003vzfddw9nq25u1",
"signature": "cb14d544c71ee328899ff0c5e02c49f1fa55c38e4efdff4c35e521f77b6c08ff",
"contentHash": "9db52e42fbd607b17219c07c623c94bee6cd90f5ddfbdc75ae9e460c9d3063aa",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc0fo0004ibodd74emj9xa",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-08549",
"moleculeId": "idyvlxdv7v3rrf98nz5zv2l1",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "idyvlxdv7v3rrf98nz5zv2l1",
"inchikey": "SQJDLYFEJSIHPR-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzwp4003wzfddbue3gd2s",
"routeId": "cmisbzwp4003vzfddw9nq25u1",
"moleculeId": "idyvlxdv7v3rrf98nz5zv2l1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140066434A1;0305;1496818\",\"rsmi\":\"I[c:3]1[c:2]([CH3:1])[cH:39][cH:38][c:16]([NH:17][C:18](=[O:19])[c:20]2[cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[c:27]([CH2:28][N:29]3[CH2:30][CH2:31][N:32]([CH3:33])[CH2:34][CH2:35]3)[cH:36][cH:37]2)[cH:15]1.[CH:4]#[C:5][c:6]1[cH:7][n:8][c:9]2[cH:10][cH:11][cH:12][n:13][n:14]12>>[CH3:1][c:2]1[c:3]([C:4]#[C:5][c:6]2[cH:7][n:8][c:9]3[cH:10][cH:11][cH:12][n:13][n:14]23)[cH:15][c:16]([NH:17][C:18](=[O:19])[c:20]2[cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[c:27]([CH2:28][N:29]3[CH2:30][CH2:31][N:32]([CH3:33])[CH2:34][CH2:35]3)[cH:36][cH:37]2)[cH:38][cH:39]1\"}",
"molecule": {
"id": "idyvlxdv7v3rrf98nz5zv2l1",
"inchikey": "SQJDLYFEJSIHPR-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"
},
"children": [
{
"id": "cmisbzwp4003xzfddxnfd86cg",
"routeId": "cmisbzwp4003vzfddw9nq25u1",
"moleculeId": "eab3kgv2ng0eofzbj2hs8lp7",
"parentId": "cmisbzwp4003wzfddbue3gd2s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140066434A1;0297;1496815\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[cH:4][n:5][c:6]2[cH:7][cH:8][cH:9][n:10][n:11]12>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[CH:1]#[C:2][c:3]1[cH:4][n:5][c:6]2[cH:7][cH:8][cH:9][n:10][n:11]12\"}",
"molecule": {
"id": "eab3kgv2ng0eofzbj2hs8lp7",
"inchikey": "VYOHSFQVMLAURO-UHFFFAOYSA-N",
"smiles": "C#Cc1cnc2cccnn12"
},
"children": [
{
"id": "cmisbzwp5003zzfddr4ye4wad",
"routeId": "cmisbzwp4003vzfddw9nq25u1",
"moleculeId": "kmz85wkekzpyms9x0pmofxgb",
"parentId": "cmisbzwp4003xzfddxnfd86cg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kmz85wkekzpyms9x0pmofxgb",
"inchikey": "AUMLXDLZHWMUCA-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)C#Cc1cnc2cccnn12"
},
"children": []
}
]
},
{
"id": "cmisbzwp4003yzfdd0p1b78v1",
"routeId": "cmisbzwp4003vzfddw9nq25u1",
"moleculeId": "n4zy03h9uat7fisi6rnd5vme",
"parentId": "cmisbzwp4003wzfddbue3gd2s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140066434A1;0306;1496819\",\"rsmi\":\"O[C:8](=[O:9])[c:10]1[cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[c:17]([CH2:18][N:19]2[CH2:20][CH2:21][N:22]([CH3:23])[CH2:24][CH2:25]2)[cH:26][cH:27]1.[CH3:1][c:2]1[c:3]([I:4])[cH:5][c:6]([NH2:7])[cH:28][cH:29]1>CCN(CC)CC.CCN=C=NCCCN(C)C.Cl.ClCCl.O.On1nnc2ccccc21>[CH3:1][c:2]1[c:3]([I:4])[cH:5][c:6]([NH:7][C:8](=[O:9])[c:10]2[cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[c:17]([CH2:18][N:19]3[CH2:20][CH2:21][N:22]([CH3:23])[CH2:24][CH2:25]3)[cH:26][cH:27]2)[cH:28][cH:29]1\"}",
"molecule": {
"id": "n4zy03h9uat7fisi6rnd5vme",
"inchikey": "IRMIZKUDLZDCTM-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1I"
},
"children": [
{
"id": "cmisbzwp50040zfddbtec3n1s",
"routeId": "cmisbzwp4003vzfddw9nq25u1",
"moleculeId": "hfxjoj45bj36jqol9c2hs6w3",
"parentId": "cmisbzwp4003yzfdd0p1b78v1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hfxjoj45bj36jqol9c2hs6w3",
"inchikey": "ZCQQMOIFWQOICM-UHFFFAOYSA-N",
"smiles": "CN1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1"
},
"children": []
},
{
"id": "cmisbzwp50041zfddcbx1huwl",
"routeId": "cmisbzwp4003vzfddw9nq25u1",
"moleculeId": "dnu9kccg4mvuork8wh97aq25",
"parentId": "cmisbzwp4003yzfdd0p1b78v1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dnu9kccg4mvuork8wh97aq25",
"inchikey": "RRUDMHNAMZFNEK-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)cc1I"
},
"children": []
}
]
}
]
}
}