Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)C(C)(C)c1cc(Br)c(O)c(C=O)c1
InChiKey
FEZUXVFZPSXSNI-UHFFFAOYSA-N
Route Content Hash
81e7fbe128a61270f412edda5c1971530230b10a46cf8fd5573d6b8540ab377e
Route Signature
fd8f67064937594bc13ca1d1a4a1c98a02c4672145c4b819a9ac3f302bc00678
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00cn02nq19dd45imbr9j",
"signature": "fd8f67064937594bc13ca1d1a4a1c98a02c4672145c4b819a9ac3f302bc00678",
"contentHash": "81e7fbe128a61270f412edda5c1971530230b10a46cf8fd5573d6b8540ab377e",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d4501oua8ddhxnkmry0",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00494",
"moleculeId": "p8tc7csn6xiqr8ub89jpfrhw",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "p8tc7csn6xiqr8ub89jpfrhw",
"inchikey": "FEZUXVFZPSXSNI-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)c1cc(Br)c(O)c(C=O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc00cn02nr19ddnavoxsz2",
"routeId": "cmisc00cn02nq19dd45imbr9j",
"moleculeId": "p8tc7csn6xiqr8ub89jpfrhw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080242644A1;0088;614336\",\"rsmi\":\"O=C1CCC(=O)N1[Br:16].[CH3:1][O:2][C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]1[cH:9][c:10]([CH:11]=[O:12])[c:13]([OH:14])[cH:15][cH:17]1>CC(C)O.CCOCC.CN(C)C=O>[CH3:1][O:2][C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]1[cH:9][c:10]([CH:11]=[O:12])[c:13]([OH:14])[c:15]([Br:16])[cH:17]1\"}",
"molecule": {
"id": "p8tc7csn6xiqr8ub89jpfrhw",
"inchikey": "FEZUXVFZPSXSNI-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)c1cc(Br)c(O)c(C=O)c1"
},
"children": [
{
"id": "cmisc00co02ns19ddlr0q57nv",
"routeId": "cmisc00cn02nq19dd45imbr9j",
"moleculeId": "ayasjc37xvex7makew3pqc7l",
"parentId": "cmisc00cn02nr19ddnavoxsz2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080242644A1;0086;614334\",\"rsmi\":\"[CH2:11]=[O:12].[CH3:1][O:2][C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]1[cH:9][cH:10][c:13]([OH:14])[cH:15][cH:16]1>CC#N.CCN(CC)CC.CCOCC.Cl.Cl.[Mg+2]>[CH3:1][O:2][C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]1[cH:9][c:10]([CH:11]=[O:12])[c:13]([OH:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "ayasjc37xvex7makew3pqc7l",
"inchikey": "ZKXFIGCCMCSNJU-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)c1ccc(O)c(C=O)c1"
},
"children": [
{
"id": "cmisc00co02nu19ddtcego1ik",
"routeId": "cmisc00cn02nq19dd45imbr9j",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisc00co02ns19ddlr0q57nv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"children": []
},
{
"id": "cmisc00co02nv19ddrh2utbt3",
"routeId": "cmisc00cn02nq19dd45imbr9j",
"moleculeId": "itywldt495f9soa8wow68yxp",
"parentId": "cmisc00co02ns19ddlr0q57nv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080242644A1;0084;614332\",\"rsmi\":\"O[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]1[cH:9][cH:10][c:11]([OH:12])[cH:13][cH:14]1.[CH3:1][OH:2]>O=S(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]1[cH:9][cH:10][c:11]([OH:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "itywldt495f9soa8wow68yxp",
"inchikey": "MNRZNDJHQPESOZ-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)c1ccc(O)cc1"
},
"children": [
{
"id": "cmisc00co02nw19dddzaayjxx",
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"moleculeId": "be5q0zej05q920t5vque2cug",
"parentId": "cmisc00co02nv19ddrh2utbt3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080242644A1;0082;614330\",\"rsmi\":\"C[O:11][c:10]1[cH:9][cH:8][c:7]([C:2]([CH3:1])([CH3:3])[C:4](=[O:5])[OH:6])[cH:13][cH:12]1>Cl.[Na+].O.c1ccncc1>[CH3:1][C:2]([CH3:3])([C:4](=[O:5])[OH:6])[c:7]1[cH:8][cH:9][c:10]([OH:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "be5q0zej05q920t5vque2cug",
"inchikey": "PECVBUCAGSDWKQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C(=O)O)c1ccc(O)cc1"
},
"children": [
{
"id": "cmisc00co02ny19ddism84lc0",
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"moleculeId": "k76pxgssn9lkzfe36ruv2p11",
"parentId": "cmisc00co02nw19dddzaayjxx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080242644A1;0080;614329\",\"rsmi\":\"N#[C:10][C:7]([c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:14][cH:13]1)([CH3:8])[CH3:9].[OH2:11].[OH2:12]>Cl.OCCO.[K+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7]([CH3:8])([CH3:9])[C:10](=[O:11])[OH:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "k76pxgssn9lkzfe36ruv2p11",
"inchikey": "IQJSVQFIOUFWMU-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(C)(C)C(=O)O)cc1"
},
"children": [
{
"id": "cmisc00co02nz19dd0o76ttec",
"routeId": "cmisc00cn02nq19dd45imbr9j",
"moleculeId": "ynzs0m1gqq67fpivkpq8kyvx",
"parentId": "cmisc00co02ny19ddism84lc0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ynzs0m1gqq67fpivkpq8kyvx",
"inchikey": "CDCRUVGWQJYTFO-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(C)(C)C#N)cc1"
},
"children": []
},
{
"id": "cmisc00cp02o019dd478joj7q",
"routeId": "cmisc00cn02nq19dd45imbr9j",
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"parentId": "cmisc00co02ny19ddism84lc0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
},
{
"id": "cmisc00cp02o119ddgv6xpi8y",
"routeId": "cmisc00cn02nq19dd45imbr9j",
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"parentId": "cmisc00co02ny19ddism84lc0",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"smiles": "O"
},
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}
]
}
]
},
{
"id": "cmisc00co02nx19ddykopq36u",
"routeId": "cmisc00cn02nq19dd45imbr9j",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc00co02nv19ddrh2utbt3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00co02nt19ddxrn5caw3",
"routeId": "cmisc00cn02nq19dd45imbr9j",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc00cn02nr19ddnavoxsz2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
}