Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)n1cccc1-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1
InChiKey
SAOHOXWCOCZCPH-UHFFFAOYSA-N
Route Content Hash
60a54d97b3a9cb24438db5ba16c1016e71686655562a3a9f154fccfc29266162
Route Signature
6460fbe80b6aa8fb0de37d4e6d415c98c0ef1a9717ea284b7a3bee57f0fd5aee
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": "cmisc0a3r00t07qddh4ruboqv",
"signature": "6460fbe80b6aa8fb0de37d4e6d415c98c0ef1a9717ea284b7a3bee57f0fd5aee",
"contentHash": "60a54d97b3a9cb24438db5ba16c1016e71686655562a3a9f154fccfc29266162",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a3r00sz7qddwo1g7t0o",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02729",
"moleculeId": "dckaqb8rt79y60lkwcev6fgg",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dckaqb8rt79y60lkwcev6fgg",
"inchikey": "SAOHOXWCOCZCPH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)n1cccc1-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a3r00t17qddntehs5qv",
"routeId": "cmisc0a3r00t07qddh4ruboqv",
"moleculeId": "dckaqb8rt79y60lkwcev6fgg",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060111351A1;0656;351528\",\"rsmi\":\"Br[c:13]1[cH:14][cH:15][c:16]([S:17](=[O:18])(=[O:19])[NH:20][c:21]2[c:22]([C:23](=[O:24])[c:25]3[cH:26][cH:27][n:28][cH:29][cH:30]3)[cH:31][c:32]([Cl:33])[cH:34][cH:35]2)[cH:36][cH:37]1.OB(O)[c:12]1[n:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:9][cH:10][cH:11]1>CN(C)C=O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[n:8]1[cH:9][cH:10][cH:11][c:12]1-[c:13]1[cH:14][cH:15][c:16]([S:17](=[O:18])(=[O:19])[NH:20][c:21]2[c:22]([C:23](=[O:24])[c:25]3[cH:26][cH:27][n:28][cH:29][cH:30]3)[cH:31][c:32]([Cl:33])[cH:34][cH:35]2)[cH:36][cH:37]1\"}",
"molecule": {
"id": "dckaqb8rt79y60lkwcev6fgg",
"inchikey": "SAOHOXWCOCZCPH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)n1cccc1-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1"
},
"children": [
{
"id": "cmisc0a3s00t27qddehdz9h6r",
"routeId": "cmisc0a3r00t07qddh4ruboqv",
"moleculeId": "k8opbf8qe8l9djihqzv0p4fq",
"parentId": "cmisc0a3r00t17qddntehs5qv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k8opbf8qe8l9djihqzv0p4fq",
"inchikey": "ZWGMJLNXIVRFRJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)n1cccc1B(O)O"
},
"children": []
},
{
"id": "cmisc0a3s00t37qddg18u1w7f",
"routeId": "cmisc0a3r00t07qddh4ruboqv",
"moleculeId": "njax83k3yg887hz2a1rnsgva",
"parentId": "cmisc0a3r00t17qddntehs5qv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060111351A1;0586;351505\",\"rsmi\":\"Cl[S:12](=[O:13])(=[O:14])[c:15]1[cH:16][cH:17][c:18]([Br:19])[cH:20][cH:21]1.[O:1]=[C:2]([c:3]1[cH:4][cH:5][n:6][cH:7][cH:8]1)[c:9]1[c:10]([NH2:11])[cH:22][cH:23][c:24]([Cl:25])[cH:26]1>c1ccncc1>[O:1]=[C:2]([c:3]1[cH:4][cH:5][n:6][cH:7][cH:8]1)[c:9]1[c:10]([NH:11][S:12](=[O:13])(=[O:14])[c:15]2[cH:16][cH:17][c:18]([Br:19])[cH:20][cH:21]2)[cH:22][cH:23][c:24]([Cl:25])[cH:26]1\"}",
"molecule": {
"id": "njax83k3yg887hz2a1rnsgva",
"inchikey": "NEMWBDKWYAQBHE-UHFFFAOYSA-N",
"smiles": "O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Br)cc1"
},
"children": [
{
"id": "cmisc0a3s00t47qdd33o9v7l1",
"routeId": "cmisc0a3r00t07qddh4ruboqv",
"moleculeId": "j75vc3mlpf202czrpoksx1qn",
"parentId": "cmisc0a3s00t37qddg18u1w7f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060111351A1;0395;351474\",\"rsmi\":\"N#[C:4][c:6]1[cH:7][cH:8][n:9][cH:10][cH:11]1.[NH2:1][c:2]1[cH:3][cH:12][c:13]([Cl:14])[cH:15][cH:16]1.[OH2:5]>Cl.ClB(Cl)Cl.ClCCl.[Al+3].Cl.Cl.Cl.[Na+].O>[NH2:1][c:2]1[c:3]([C:4](=[O:5])[c:6]2[cH:7][cH:8][n:9][cH:10][cH:11]2)[cH:12][c:13]([Cl:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "j75vc3mlpf202czrpoksx1qn",
"inchikey": "FPRZFKUEVICJMQ-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cl)cc1C(=O)c1ccncc1"
},
"children": [
{
"id": "cmisc0a3s00t67qddcrrqst0t",
"routeId": "cmisc0a3r00t07qddh4ruboqv",
"moleculeId": "e4lx2kquffkjmyonl2z4bu8h",
"parentId": "cmisc0a3s00t47qdd33o9v7l1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e4lx2kquffkjmyonl2z4bu8h",
"inchikey": "GPHQHTOMRSGBNZ-UHFFFAOYSA-N",
"smiles": "N#Cc1ccncc1"
},
"children": []
},
{
"id": "cmisc0a3s00t77qddv510l3x6",
"routeId": "cmisc0a3r00t07qddh4ruboqv",
"moleculeId": "msyqi30rdiseswt3wksz2e6c",
"parentId": "cmisc0a3s00t47qdd33o9v7l1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "msyqi30rdiseswt3wksz2e6c",
"inchikey": "QSNSCYSYFYORTR-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cl)cc1"
},
"children": []
},
{
"id": "cmisc0a3s00t87qddj3uhgvob",
"routeId": "cmisc0a3r00t07qddh4ruboqv",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc0a3s00t47qdd33o9v7l1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
},
{
"id": "cmisc0a3s00t57qdd0xu0ks4m",
"routeId": "cmisc0a3r00t07qddh4ruboqv",
"moleculeId": "m3kai5369mbi8txq1d98w6s0",
"parentId": "cmisc0a3s00t37qddg18u1w7f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m3kai5369mbi8txq1d98w6s0",
"inchikey": "KMMHZIBWCXYAAH-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccc(Br)cc1"
},
"children": []
}
]
}
]
}
}