Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(CC(OC)C(C)(C)C)c2nc(C)nn12
InChiKey
SQRCHZPASCSCHX-UHFFFAOYSA-N
Route Content Hash
bff59e7f93589756e8a0970c4875ebe54b69311c647ce431ca8ce0db0bd9bf0b
Route Signature
99497fb60f35027ccf36ffe0486cca89544cbe74a0d7c9618bbcef6c1e834f58
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": "cmisc0a61011q7qddcw89ws4z",
"signature": "99497fb60f35027ccf36ffe0486cca89544cbe74a0d7c9618bbcef6c1e834f58",
"contentHash": "bff59e7f93589756e8a0970c4875ebe54b69311c647ce431ca8ce0db0bd9bf0b",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a61011p7qddfo7hglqt",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07839",
"moleculeId": "ewzleckmnk8j8wkfoj0hvqcj",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ewzleckmnk8j8wkfoj0hvqcj",
"inchikey": "SQRCHZPASCSCHX-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(CC(OC)C(C)(C)C)c2nc(C)nn12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a62011r7qddkan70d9h",
"routeId": "cmisc0a61011q7qddcw89ws4z",
"moleculeId": "ewzleckmnk8j8wkfoj0hvqcj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09115136B2;2340;1660130\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[c:12]([C:13]#[N:18])[cH:19][cH:20][cH:21][cH:22]3)[cH:23][cH:24]2)[c:25](=[O:26])[n:27]([CH2:28][CH:29]([O:30][CH3:31])[C:32]([CH3:33])([CH3:34])[CH3:35])[c:36]2[n:37][c:38]([CH3:39])[n:40][n:41]12.[NH2:14][OH:15].O[C:16](O)=[O:17]>CCOC(C)=O.CS(C)=O.Cl.[Na+]>[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[c:12](-[c:13]4[n:14][o:15][c:16](=[O:17])[nH:18]4)[cH:19][cH:20][cH:21][cH:22]3)[cH:23][cH:24]2)[c:25](=[O:26])[n:27]([CH2:28][CH:29]([O:30][CH3:31])[C:32]([CH3:33])([CH3:34])[CH3:35])[c:36]2[n:37][c:38]([CH3:39])[n:40][n:41]12\"}",
"molecule": {
"id": "ewzleckmnk8j8wkfoj0hvqcj",
"inchikey": "SQRCHZPASCSCHX-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(CC(OC)C(C)(C)C)c2nc(C)nn12"
},
"children": [
{
"id": "cmisc0a62011s7qddishqn1nh",
"routeId": "cmisc0a61011q7qddcw89ws4z",
"moleculeId": "airsk2ftk5vfzbees8nnf7n4",
"parentId": "cmisc0a62011r7qddkan70d9h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09115136B2;1062;1659659\",\"rsmi\":\"I[CH3:27].[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]3[C:17]#[N:18])[cH:19][cH:20]2)[c:21](=[O:22])[n:23]([CH2:24][CH:25]([OH:26])[C:28]([CH3:29])([CH3:30])[CH3:31])[c:32]2[n:33][c:34]([CH3:35])[n:36][n:37]12>CCOC(C)=O.CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]3[C:17]#[N:18])[cH:19][cH:20]2)[c:21](=[O:22])[n:23]([CH2:24][CH:25]([O:26][CH3:27])[C:28]([CH3:29])([CH3:30])[CH3:31])[c:32]2[n:33][c:34]([CH3:35])[n:36][n:37]12\"}",
"molecule": {
"id": "airsk2ftk5vfzbees8nnf7n4",
"inchikey": "WIEASBQEENFECC-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(CC(OC)C(C)(C)C)c2nc(C)nn12"
},
"children": [
{
"id": "cmisc0a62011v7qddmymrzpsc",
"routeId": "cmisc0a61011q7qddcw89ws4z",
"moleculeId": "hrc8alg62hw6wtvdpnbatnob",
"parentId": "cmisc0a62011s7qddishqn1nh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09115136B2;1060;1659658\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]3[C:17]#[N:18])[cH:19][cH:20]2)[c:21](=[O:22])[n:23]([CH2:24][C:25](=[O:26])[C:27]([CH3:28])([CH3:29])[CH3:30])[c:31]2[n:32][c:33]([CH3:34])[n:35][n:36]12>CO.B.[Na+]>[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([CH2:6][c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]3[C:17]#[N:18])[cH:19][cH:20]2)[c:21](=[O:22])[n:23]([CH2:24][CH:25]([OH:26])[C:27]([CH3:28])([CH3:29])[CH3:30])[c:31]2[n:32][c:33]([CH3:34])[n:35][n:36]12\"}",
"molecule": {
"id": "hrc8alg62hw6wtvdpnbatnob",
"inchikey": "DLEDUUQTHNUMFW-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(CC(O)C(C)(C)C)c2nc(C)nn12"
},
"children": [
{
"id": "cmisc0a62011x7qddxc1r8hle",
"routeId": "cmisc0a61011q7qddcw89ws4z",
"moleculeId": "zwdlsipjg76miakfl8fv5yao",
"parentId": "cmisc0a62011v7qddmymrzpsc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zwdlsipjg76miakfl8fv5yao",
"inchikey": "PIQPJOWDXCEKNP-UHFFFAOYSA-N",
"smiles": "CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(CC(=O)C(C)(C)C)c2nc(C)nn12"
},
"children": []
}
]
},
{
"id": "cmisc0a62011w7qddh8sydi9u",
"routeId": "cmisc0a61011q7qddcw89ws4z",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc0a62011s7qddishqn1nh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
}
]
},
{
"id": "cmisc0a62011t7qdd4b6kqf5t",
"routeId": "cmisc0a61011q7qddcw89ws4z",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc0a62011r7qddkan70d9h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
},
{
"id": "cmisc0a62011u7qdds1f20zaj",
"routeId": "cmisc0a61011q7qddcw89ws4z",
"moleculeId": "tzyep6cd0nlfta4u9d847w6s",
"parentId": "cmisc0a62011r7qddkan70d9h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tzyep6cd0nlfta4u9d847w6s",
"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-N",
"smiles": "O=C(O)O"
},
"children": []
}
]
}
}