Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCNc1nc(N)c2[nH]c(=O)n(CCC3CCCCO3)c2n1
InChiKey
AIUOYOQDUJBSLH-UHFFFAOYSA-N
Route Signature
e48f4016b437122475cd9c5c4ab9431937ef5d511d065f1f0425d78b45085911
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e9e3be82004bdbb2b4963aec",
"signature": "e48f4016b437122475cd9c5c4ab9431937ef5d511d065f1f0425d78b45085911",
"contentHash": "2c4cf8ab85310dab2545370b5e9c8cff7ea78eca62ba548d8abeeb0841809ec3",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_e035dcc00a563eb1b9bc749e",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-03677",
"moleculeId": "sa_9c8c54a1423058710a70edd1",
"smiles": "CCCCNc1nc(N)c2[nH]c(=O)n(CCC3CCCCO3)c2n1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_9c8c54a1423058710a70edd1",
"inchikey": "AIUOYOQDUJBSLH-UHFFFAOYSA-N",
"smiles": "CCCCNc1nc(N)c2[nH]c(=O)n(CCC3CCCCO3)c2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15215",
"routeId": "sa_e9e3be82004bdbb2b4963aec",
"moleculeId": "sa_9c8c54a1423058710a70edd1",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_9c8c54a1423058710a70edd1",
"inchikey": "AIUOYOQDUJBSLH-UHFFFAOYSA-N",
"smiles": "CCCCNc1nc(N)c2[nH]c(=O)n(CCC3CCCCO3)c2n1"
},
"smiles": "CCCCNc1nc(N)c2[nH]c(=O)n(CCC3CCCCO3)c2n1",
"reactionStepId": "sa_76dd074eaf540d98731a7ba6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07977344B2;1802;1091529\",\"rsmi\":\"C[O:13][c:12]1[n:11][c:10]2[c:8]([NH2:9])[n:7][c:6]([NH:5][CH2:4][CH2:3][CH2:2][CH3:1])[n:24][c:23]2[n:14]1[CH2:15][CH2:16][CH:17]1[CH2:18][CH2:19][CH2:20][CH2:21][O:22]1>C1=COC=CO1.CO.Cl.O.O=C(O)O.[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][c:6]1[n:7][c:8]([NH2:9])[c:10]2[nH:11][c:12](=[O:13])[n:14]([CH2:15][CH2:16][CH:17]3[CH2:18][CH2:19][CH2:20][CH2:21][O:22]3)[c:23]2[n:24]1\"},\"mapped_reaction_smiles\":\"C[O:13][c:12]1[n:11][c:10]2[c:8]([NH2:9])[n:7][c:6]([NH:5][CH2:4][CH2:3][CH2:2][CH3:1])[n:24][c:23]2[n:14]1[CH2:15][CH2:16][CH:17]1[CH2:18][CH2:19][CH2:20][CH2:21][O:22]1>C1=COC=CO1.CO.Cl.O.O=C(O)O.[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][c:6]1[n:7][c:8]([NH2:9])[c:10]2[nH:11][c:12](=[O:13])[n:14]([CH2:15][CH2:16][CH:17]3[CH2:18][CH2:19][CH2:20][CH2:21][O:22]3)[c:23]2[n:24]1\"}",
"reactionStep": {
"id": "sa_76dd074eaf540d98731a7ba6",
"reactionHash": "8d02346b9de48ea63e73f254b7654791185e146bac9df9399e58384ec4cab1d1"
},
"children": [
{
"id": "15216",
"routeId": "sa_e9e3be82004bdbb2b4963aec",
"moleculeId": "sa_7b860eb8b2f39262ee350f6a",
"parentId": "15215",
"isLeaf": false,
"molecule": {
"id": "sa_7b860eb8b2f39262ee350f6a",
"inchikey": "VGGYORLSBXZOHE-UHFFFAOYSA-N",
"smiles": "CCCCNc1nc(N)c2nc(OC)n(CCC3CCCCO3)c2n1"
},
"smiles": "CCCCNc1nc(N)c2nc(OC)n(CCC3CCCCO3)c2n1",
"reactionStepId": "sa_34b522d6677446a85889eec0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07977344B2;0894;1091348\",\"rsmi\":\"CS(=O)(=O)O[CH2:16][CH2:17][CH:18]1[CH2:19][CH2:20][CH2:21][CH2:22][O:23]1.[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][c:6]1[n:7][c:8]([NH2:9])[c:10]2[n:11][c:12]([O:13][CH3:14])[nH:15][c:24]2[n:25]1>CN(C)C=O.O=C(O)C(F)(F)F.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][c:6]1[n:7][c:8]([NH2:9])[c:10]2[n:11][c:12]([O:13][CH3:14])[n:15]([CH2:16][CH2:17][CH:18]3[CH2:19][CH2:20][CH2:21][CH2:22][O:23]3)[c:24]2[n:25]1\"},\"mapped_reaction_smiles\":\"CS(=O)(=O)O[CH2:16][CH2:17][CH:18]1[CH2:19][CH2:20][CH2:21][CH2:22][O:23]1.[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][c:6]1[n:7][c:8]([NH2:9])[c:10]2[n:11][c:12]([O:13][CH3:14])[nH:15][c:24]2[n:25]1>CN(C)C=O.O=C(O)C(F)(F)F.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][c:6]1[n:7][c:8]([NH2:9])[c:10]2[n:11][c:12]([O:13][CH3:14])[n:15]([CH2:16][CH2:17][CH:18]3[CH2:19][CH2:20][CH2:21][CH2:22][O:23]3)[c:24]2[n:25]1\"}",
"reactionStep": {
"id": "sa_34b522d6677446a85889eec0",
"reactionHash": "1b66ca6f667562ea1915b066880407a0a3932abb1587707c1b2fc593925c72e1"
},
"children": [
{
"id": "15217",
"routeId": "sa_e9e3be82004bdbb2b4963aec",
"moleculeId": "sa_222c3596de3f166e9c6e8144",
"parentId": "15216",
"isLeaf": false,
"molecule": {
"id": "sa_222c3596de3f166e9c6e8144",
"inchikey": "LEIOPBDFZAZNQY-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCCC1CCCCO1"
},
"smiles": "CS(=O)(=O)OCCC1CCCCO1",
"reactionStepId": "sa_c77b8046a510e3494a033f38",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07977344B2;0845;1091337\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][CH2:7][CH:8]1[CH2:9][CH2:10][CH2:11][CH2:12][O:13]1>CCN(CC)CC.ClCCl.O=C(O)O.[Na+]>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][CH2:7][CH:8]1[CH2:9][CH2:10][CH2:11][CH2:12][O:13]1\"},\"mapped_reaction_smiles\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][CH2:7][CH:8]1[CH2:9][CH2:10][CH2:11][CH2:12][O:13]1>CCN(CC)CC.ClCCl.O=C(O)O.[Na+]>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][CH2:7][CH:8]1[CH2:9][CH2:10][CH2:11][CH2:12][O:13]1\"}",
"reactionStep": {
"id": "sa_c77b8046a510e3494a033f38",
"reactionHash": "e537ced7cc9a1888cfe0f19ae4e1e89b2ce3daa06c6e3010062089daa5ed0e0a"
},
"children": [
{
"id": "15218",
"routeId": "sa_e9e3be82004bdbb2b4963aec",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "15217",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15219",
"routeId": "sa_e9e3be82004bdbb2b4963aec",
"moleculeId": "sa_e25195dbca91b8dcb27d0a7b",
"parentId": "15217",
"isLeaf": false,
"molecule": {
"id": "sa_e25195dbca91b8dcb27d0a7b",
"inchikey": "XJBHWDKRZXYEDL-UHFFFAOYSA-N",
"smiles": "OCCC1CCCCO1"
},
"smiles": "OCCC1CCCCO1",
"reactionStepId": "sa_4944dcc94c6aa4f23e300729",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07977344B2;0842;1091336\",\"rsmi\":\"[O:1]=[CH:2][CH2:3][CH:4]1[CH2:5][CH2:6][CH2:7][CH2:8][O:9]1>CCO.B.[Na+]>[OH:1][CH2:2][CH2:3][CH:4]1[CH2:5][CH2:6][CH2:7][CH2:8][O:9]1\"},\"mapped_reaction_smiles\":\"[O:1]=[CH:2][CH2:3][CH:4]1[CH2:5][CH2:6][CH2:7][CH2:8][O:9]1>CCO.B.[Na+]>[OH:1][CH2:2][CH2:3][CH:4]1[CH2:5][CH2:6][CH2:7][CH2:8][O:9]1\"}",
"reactionStep": {
"id": "sa_4944dcc94c6aa4f23e300729",
"reactionHash": "30dbdc8cff705898c17dbd04bb35fa3e5f2e3daed5ba00cf7b304872f804aaa6"
},
"children": [
{
"id": "15220",
"routeId": "sa_e9e3be82004bdbb2b4963aec",
"moleculeId": "sa_503e9cbace9b74d6cac4703f",
"parentId": "15219",
"isLeaf": true,
"molecule": {
"id": "sa_503e9cbace9b74d6cac4703f",
"inchikey": "GILZHONTPSTKOK-UHFFFAOYSA-N",
"smiles": "O=CCC1CCCCO1"
},
"smiles": "O=CCC1CCCCO1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "15221",
"routeId": "sa_e9e3be82004bdbb2b4963aec",
"moleculeId": "sa_11b3cf4cbe7a467b95f580d3",
"parentId": "15216",
"isLeaf": true,
"molecule": {
"id": "sa_11b3cf4cbe7a467b95f580d3",
"inchikey": "RVTDDDHCKKSRED-UHFFFAOYSA-N",
"smiles": "CCCCNc1nc(N)c2nc(OC)[nH]c2n1"
},
"smiles": "CCCCNc1nc(N)c2nc(OC)[nH]c2n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}