Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CC1(Cc2ccc(C)cc2)CCCN(C(C)=O)C1
InChiKey
YGKQEFJLHDTTLM-UHFFFAOYSA-N
Route Content Hash
577221c0c0d6026456932dd61b0ecd6603f6002e983d20dc558a4975c3ebae04
Route Signature
65f7cd2f19a5fd550c7137d1ed8207ed3e4fce09c1640da6d6f1ecb8b1f8ed47
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": "cmisc0alu02nk7qddy3smqkav",
"signature": "65f7cd2f19a5fd550c7137d1ed8207ed3e4fce09c1640da6d6f1ecb8b1f8ed47",
"contentHash": "577221c0c0d6026456932dd61b0ecd6603f6002e983d20dc558a4975c3ebae04",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0alu02nj7qddfm4a2wvi",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03118",
"moleculeId": "ey9vp7jh9p78aaw48j3ergbh",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ey9vp7jh9p78aaw48j3ergbh",
"inchikey": "YGKQEFJLHDTTLM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1(Cc2ccc(C)cc2)CCCN(C(C)=O)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0alu02nl7qdd2jtvyfh2",
"routeId": "cmisc0alu02nk7qddy3smqkav",
"moleculeId": "ey9vp7jh9p78aaw48j3ergbh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06531494B1;;596056\",\"rsmi\":\"[CH3:1][CH2:2][OH:3].[CH:4](=[O:5])[CH2:6][C:7]1([CH2:8][c:9]2[cH:10][cH:11][c:12]([CH3:13])[cH:14][cH:15]2)[CH2:16][CH2:17][CH2:18][N:19]([C:20]([CH3:21])=[O:22])[CH2:23]1>O.O=[N+]([O-])O.[Ag+].[Na+].O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7]1([CH2:8][c:9]2[cH:10][cH:11][c:12]([CH3:13])[cH:14][cH:15]2)[CH2:16][CH2:17][CH2:18][N:19]([C:20]([CH3:21])=[O:22])[CH2:23]1\"}",
"molecule": {
"id": "ey9vp7jh9p78aaw48j3ergbh",
"inchikey": "YGKQEFJLHDTTLM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1(Cc2ccc(C)cc2)CCCN(C(C)=O)C1"
},
"children": [
{
"id": "cmisc0alu02nm7qdd7n765yc3",
"routeId": "cmisc0alu02nk7qddy3smqkav",
"moleculeId": "n486vbfqza7aa2isjibjpj1t",
"parentId": "cmisc0alu02nl7qdd2jtvyfh2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06531494B1;;596055\",\"rsmi\":\"CO[CH2:10][P+](c1ccccc1)(c1ccccc1)c1ccccc1.[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][CH2:7][C:8]([CH:9]=[O:11])([CH2:12][c:13]2[cH:14][cH:15][c:16]([CH3:17])[cH:18][cH:19]2)[CH2:20]1>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.Cl.O=C(O)O.Cl.[K+].[K+].[Li+]>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][CH2:7][C:8]([CH2:9][CH:10]=[O:11])([CH2:12][c:13]2[cH:14][cH:15][c:16]([CH3:17])[cH:18][cH:19]2)[CH2:20]1\"}",
"molecule": {
"id": "n486vbfqza7aa2isjibjpj1t",
"inchikey": "DCFVBCLAHYGEII-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCCC(CC=O)(Cc2ccc(C)cc2)C1"
},
"children": [
{
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"moleculeId": "eev03svs2yi8esp3c9qpxe2z",
"parentId": "cmisc0alu02nm7qdd7n765yc3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06531494B1;;596054\",\"rsmi\":\"[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][CH2:7][C:8]([CH2:9][OH:10])([CH2:11][c:12]2[cH:13][cH:14][c:15]([CH3:16])[cH:17][cH:18]2)[CH2:19]1>CCC[N+](CCC)(CCC)CCC.C[N+]1([O-])CCOCC1.ClCCl.O=[Ru](=O)(=O)O>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][CH2:7][C:8]([CH:9]=[O:10])([CH2:11][c:12]2[cH:13][cH:14][c:15]([CH3:16])[cH:17][cH:18]2)[CH2:19]1\"}",
"molecule": {
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"inchikey": "BQEZDRYGCALAIA-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCCC(C=O)(Cc2ccc(C)cc2)C1"
},
"children": [
{
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"parentId": "cmisc0alv02no7qddn7edbpe3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06531494B1;;596053\",\"rsmi\":\"CC(=O)OC(=O)[CH3:1].CC(C)(C)O[C:2](=[O:3])[N:4]1[CH2:5][CH2:6][CH2:7][C:8]([CH2:9][OH:10])([CH2:11][c:12]2[cH:13][cH:14][c:15]([CH3:16])[cH:17][cH:18]2)[CH2:19]1>CCN(CC)CC.CN(C)c1ccccn1.ClCCl.O=C(O)C(F)(F)F>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][CH2:7][C:8]([CH2:9][OH:10])([CH2:11][c:12]2[cH:13][cH:14][c:15]([CH3:16])[cH:17][cH:18]2)[CH2:19]1\"}",
"molecule": {
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"inchikey": "PFENOKZLWGPOPN-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCCC(CO)(Cc2ccc(C)cc2)C1"
},
"children": [
{
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"moleculeId": "m90p2lk96ygqofdrus740mq1",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc0alv02ns7qddpkfab8zv",
"routeId": "cmisc0alu02nk7qddy3smqkav",
"moleculeId": "qe45srexi8wukokrl1pcq5to",
"parentId": "cmisc0alv02nq7qddp6ri52vk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06531494B1;;596052\",\"rsmi\":\"CCO[C:8]([C:7]1([CH2:6][c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:23][cH:22]2)[CH2:10][CH2:11][CH2:12][N:13]([C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[CH2:21]1)=[O:9]>C1CCOC1.CC(C)C[Al+]CC(C)C.CCOCC.[HH]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][C:7]2([CH2:8][OH:9])[CH2:10][CH2:11][CH2:12][N:13]([C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[CH2:21]2)[cH:22][cH:23]1\"}",
"molecule": {
"id": "qe45srexi8wukokrl1pcq5to",
"inchikey": "OKYNJCQBCZZCET-UHFFFAOYSA-N",
"smiles": "Cc1ccc(CC2(CO)CCCN(C(=O)OC(C)(C)C)C2)cc1"
},
"children": [
{
"id": "cmisc0alv02nt7qddmi4tzzvd",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "usycn2e0u45shvyeupmtntqs",
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"smiles": "CCOC(=O)C1(Cc2ccc(C)cc2)CCCN(C(=O)OC(C)(C)C)C1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0alv02np7qddzki0wi44",
"routeId": "cmisc0alu02nk7qddy3smqkav",
"moleculeId": "i09eoiu320x9wgtnasdkpv6f",
"parentId": "cmisc0alu02nm7qdd7n765yc3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i09eoiu320x9wgtnasdkpv6f",
"inchikey": "SDMCZCALYDCRBH-UHFFFAOYSA-N",
"smiles": "COC[P+](c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc0alv02nn7qddherfrreu",
"routeId": "cmisc0alu02nk7qddy3smqkav",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisc0alu02nl7qdd2jtvyfh2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
}
]
}
}