Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCc1[nH]nc(C(N)=O)c1N
InChiKey
WIQCYTPFBIQRBN-UHFFFAOYSA-N
Route Signature
422d6cf49351a35c4f5e7dbe15ba622e129373949c2865e64c1ef2f95ec27e58
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_87145f3f86ac004ce8c36245",
"signature": "422d6cf49351a35c4f5e7dbe15ba622e129373949c2865e64c1ef2f95ec27e58",
"contentHash": "c2d1747e4e28effb0dd2fc723d5449d8dfcb526a9c44084081b10e202e123cf8",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_dc753d2f79220d8f4fffe956",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-03005",
"moleculeId": "sa_61b718a33820a29884343a7a",
"smiles": "CCCCc1[nH]nc(C(N)=O)c1N",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_61b718a33820a29884343a7a",
"inchikey": "WIQCYTPFBIQRBN-UHFFFAOYSA-N",
"smiles": "CCCCc1[nH]nc(C(N)=O)c1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "6636",
"routeId": "sa_87145f3f86ac004ce8c36245",
"moleculeId": "sa_61b718a33820a29884343a7a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_61b718a33820a29884343a7a",
"inchikey": "WIQCYTPFBIQRBN-UHFFFAOYSA-N",
"smiles": "CCCCc1[nH]nc(C(N)=O)c1N"
},
"smiles": "CCCCc1[nH]nc(C(N)=O)c1N",
"reactionStepId": "sa_2c5b0341952a125f3162f318",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050070557A1;0255;239625\",\"rsmi\":\"O=[N+:7]([O-])[c:6]1[c:5]([CH2:4][CH2:3][CH2:2][CH3:1])[nH:13][n:12][c:8]1[C:9]([NH2:10])=[O:11]>CCO.[Pd]>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[c:6]([NH2:7])[c:8]([C:9]([NH2:10])=[O:11])[n:12][nH:13]1\"},\"mapped_reaction_smiles\":\"O=[N+:7]([O-])[c:6]1[c:5]([CH2:4][CH2:3][CH2:2][CH3:1])[nH:13][n:12][c:8]1[C:9]([NH2:10])=[O:11]>CCO.[Pd]>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[c:6]([NH2:7])[c:8]([C:9]([NH2:10])=[O:11])[n:12][nH:13]1\"}",
"reactionStep": {
"id": "sa_2c5b0341952a125f3162f318",
"reactionHash": "4053a26e7a84d0c8a76cbce0245869a47860e2b73518d23446ba62c0db682ed4"
},
"children": [
{
"id": "6637",
"routeId": "sa_87145f3f86ac004ce8c36245",
"moleculeId": "sa_eb498edbf41c1045714510ba",
"parentId": "6636",
"isLeaf": false,
"molecule": {
"id": "sa_eb498edbf41c1045714510ba",
"inchikey": "XELMEYYDWVXIMJ-UHFFFAOYSA-N",
"smiles": "CCCCc1[nH]nc(C(N)=O)c1[N+](=O)[O-]"
},
"smiles": "CCCCc1[nH]nc(C(N)=O)c1[N+](=O)[O-]",
"reactionStepId": "sa_1051d44ddf1847f0f6158755",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050070557A1;0253;239624\",\"rsmi\":\"C[N:12](C)C=O.O[C:11]([c:10]1[c:6]([N+:7](=[O:8])[O-:9])[c:5]([CH2:4][CH2:3][CH2:2][CH3:1])[nH:15][n:14]1)=[O:13]>ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[c:6]([N+:7](=[O:8])[O-:9])[c:10]([C:11]([NH2:12])=[O:13])[n:14][nH:15]1\"},\"mapped_reaction_smiles\":\"C[N:12](C)C=O.O[C:11]([c:10]1[c:6]([N+:7](=[O:8])[O-:9])[c:5]([CH2:4][CH2:3][CH2:2][CH3:1])[nH:15][n:14]1)=[O:13]>ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[c:6]([N+:7](=[O:8])[O-:9])[c:10]([C:11]([NH2:12])=[O:13])[n:14][nH:15]1\"}",
"reactionStep": {
"id": "sa_1051d44ddf1847f0f6158755",
"reactionHash": "8c251310bd1ca28259ef9f26859e1bdea370873672d39c86dfdc340881985a5a"
},
"children": [
{
"id": "6638",
"routeId": "sa_87145f3f86ac004ce8c36245",
"moleculeId": "sa_efba3efe29fbd9808939300d",
"parentId": "6637",
"isLeaf": false,
"molecule": {
"id": "sa_efba3efe29fbd9808939300d",
"inchikey": "UFCMUDVSJAUBEC-UHFFFAOYSA-N",
"smiles": "CCCCc1[nH]nc(C(=O)O)c1[N+](=O)[O-]"
},
"smiles": "CCCCc1[nH]nc(C(=O)O)c1[N+](=O)[O-]",
"reactionStepId": "sa_5221947f01f7f6b401b17902",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050070557A1;0251;239623\",\"rsmi\":\"O[N+:7](=[O:8])[O-:9].[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[cH:6][c:10]([C:11](=[O:12])[OH:13])[n:14][nH:15]1>O=S(=O)(O)O>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[c:6]([N+:7](=[O:8])[O-:9])[c:10]([C:11](=[O:12])[OH:13])[n:14][nH:15]1\"},\"mapped_reaction_smiles\":\"O[N+:7](=[O:8])[O-:9].[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[cH:6][c:10]([C:11](=[O:12])[OH:13])[n:14][nH:15]1>O=S(=O)(O)O>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[c:6]([N+:7](=[O:8])[O-:9])[c:10]([C:11](=[O:12])[OH:13])[n:14][nH:15]1\"}",
"reactionStep": {
"id": "sa_5221947f01f7f6b401b17902",
"reactionHash": "6b56861dfd63f6bdcad35868b6d8ba3d490d5b3b777aa8d654b1143e8ce118f1"
},
"children": [
{
"id": "6639",
"routeId": "sa_87145f3f86ac004ce8c36245",
"moleculeId": "sa_edac0a7fd043198784a28dd9",
"parentId": "6638",
"isLeaf": true,
"molecule": {
"id": "sa_edac0a7fd043198784a28dd9",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"smiles": "O=[N+]([O-])O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6640",
"routeId": "sa_87145f3f86ac004ce8c36245",
"moleculeId": "sa_39442e591ff02f47d5d58054",
"parentId": "6638",
"isLeaf": false,
"molecule": {
"id": "sa_39442e591ff02f47d5d58054",
"inchikey": "ZJTXSGLJNBAMJS-UHFFFAOYSA-N",
"smiles": "CCCCc1cc(C(=O)O)n[nH]1"
},
"smiles": "CCCCc1cc(C(=O)O)n[nH]1",
"reactionStepId": "sa_88bb7066fbbb55b32e6161db",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050070557A1;0249;239622\",\"rsmi\":\"CC[O:10][C:8]([c:7]1[cH:6][c:5]([CH2:4][CH2:3][CH2:2][CH3:1])[nH:12][n:11]1)=[O:9]>C1COCCO1.Cl.[Na+].O>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[n:11][nH:12]1\"},\"mapped_reaction_smiles\":\"CC[O:10][C:8]([c:7]1[cH:6][c:5]([CH2:4][CH2:3][CH2:2][CH3:1])[nH:12][n:11]1)=[O:9]>C1COCCO1.Cl.[Na+].O>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[n:11][nH:12]1\"}",
"reactionStep": {
"id": "sa_88bb7066fbbb55b32e6161db",
"reactionHash": "aa929edd7af9bfc609025b12c6115bf76b2206d57ca2d464eeb106b54a5858be"
},
"children": [
{
"id": "6641",
"routeId": "sa_87145f3f86ac004ce8c36245",
"moleculeId": "sa_8a44c1a46fe12179b03f462f",
"parentId": "6640",
"isLeaf": true,
"molecule": {
"id": "sa_8a44c1a46fe12179b03f462f",
"inchikey": "ABVBXYCVSKUFHO-UHFFFAOYSA-N",
"smiles": "CCCCc1cc(C(=O)OCC)n[nH]1"
},
"smiles": "CCCCc1cc(C(=O)OCC)n[nH]1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "6642",
"routeId": "sa_87145f3f86ac004ce8c36245",
"moleculeId": "sa_e0b5e93d36242e79e81ef68c",
"parentId": "6637",
"isLeaf": true,
"molecule": {
"id": "sa_e0b5e93d36242e79e81ef68c",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"smiles": "CN(C)C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}