Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(CC)CCCc1ccc2[nH]c(C=C3C(=O)Nc4cc(-c5ccccc5)ccc43)cc2c1
InChiKey
QDAFQIXTHAJZKA-UHFFFAOYSA-N
Route Content Hash
1fc30eee9c8e46f726a249e48d08a1e7c311781f2ecccd180f360c84e06667db
Route Signature
f31435a341888d83ba63c227127490f0b6c89dec568fa07f8767f64af6d19ec9
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07ph00n15idda204rzcy",
"signature": "f31435a341888d83ba63c227127490f0b6c89dec568fa07f8767f64af6d19ec9",
"contentHash": "1fc30eee9c8e46f726a249e48d08a1e7c311781f2ecccd180f360c84e06667db",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07ph00n05idd1dz7i0op",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01871",
"moleculeId": "bf7cnlt0ukfbijtke0qt17rg",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "bf7cnlt0ukfbijtke0qt17rg",
"inchikey": "QDAFQIXTHAJZKA-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCCc1ccc2[nH]c(C=C3C(=O)Nc4cc(-c5ccccc5)ccc43)cc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07pj00n25idda0xmwpco",
"routeId": "cmisc07ph00n15idda204rzcy",
"moleculeId": "bf7cnlt0ukfbijtke0qt17rg",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06706709B2;;641055\",\"rsmi\":\"O=[CH:15][c:14]1[nH:13][c:12]2[cH:11][cH:10][c:9]([CH2:8][CH2:7][CH2:6][N:3]([CH2:2][CH3:1])[CH2:4][CH3:5])[cH:34][c:33]2[cH:32]1.[CH2:16]1[C:17](=[O:18])[NH:19][c:20]2[cH:21][c:22](-[c:23]3[cH:24][cH:25][cH:26][cH:27][cH:28]3)[cH:29][cH:30][c:31]21>C1CCNCC1.CCO>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][CH2:8][c:9]1[cH:10][cH:11][c:12]2[nH:13][c:14]([CH:15]=[C:16]3[C:17](=[O:18])[NH:19][c:20]4[cH:21][c:22](-[c:23]5[cH:24][cH:25][cH:26][cH:27][cH:28]5)[cH:29][cH:30][c:31]43)[cH:32][c:33]2[cH:34]1\"}",
"molecule": {
"id": "bf7cnlt0ukfbijtke0qt17rg",
"inchikey": "QDAFQIXTHAJZKA-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCCc1ccc2[nH]c(C=C3C(=O)Nc4cc(-c5ccccc5)ccc43)cc2c1"
},
"children": [
{
"id": "cmisc07pj00n35idd17pfte18",
"routeId": "cmisc07ph00n15idda204rzcy",
"moleculeId": "akfip51tnm8wljkr5k2hrsvy",
"parentId": "cmisc07pj00n25idda0xmwpco",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06706709B2;;641047\",\"rsmi\":\"[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][CH2:8][c:9]1[cH:10][cH:11][c:12]2[nH:13][c:14]([CH2:15][OH:16])[cH:17][c:18]2[cH:19]1>ClCCl.[Mn+2].[O-2]>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][CH2:8][c:9]1[cH:10][cH:11][c:12]2[nH:13][c:14]([CH:15]=[O:16])[cH:17][c:18]2[cH:19]1\"}",
"molecule": {
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"inchikey": "FPCLFYDTIDQYPP-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCCc1ccc2[nH]c(C=O)cc2c1"
},
"children": [
{
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"routeId": "cmisc07ph00n15idda204rzcy",
"moleculeId": "dghpl8xo7d9omdwxay4ocs5x",
"parentId": "cmisc07pj00n35idd17pfte18",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06706709B2;;641046\",\"rsmi\":\"CCO[C:15]([c:14]1[nH:13][c:12]2[cH:11][cH:10][c:9]([CH2:8][CH2:7][CH2:6][N:3]([CH2:2][CH3:1])[CH2:4][CH3:5])[cH:19][c:18]2[cH:17]1)=[O:16]>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][CH2:8][c:9]1[cH:10][cH:11][c:12]2[nH:13][c:14]([CH2:15][OH:16])[cH:17][c:18]2[cH:19]1\"}",
"molecule": {
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"inchikey": "IMCZJSISEOMDFG-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCCc1ccc2[nH]c(CO)cc2c1"
},
"children": [
{
"id": "cmisc07pk00n75iddvvpmvcdx",
"routeId": "cmisc07ph00n15idda204rzcy",
"moleculeId": "b4qoboywaj9hstjac3xaz32w",
"parentId": "cmisc07pj00n55idd0l9a492v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b4qoboywaj9hstjac3xaz32w",
"inchikey": "LPXQPTIKEAVZQN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2cc(CCCN(CC)CC)ccc2[nH]1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07pj00n45iddggl7l1ej",
"routeId": "cmisc07ph00n15idda204rzcy",
"moleculeId": "l4kunfeo7y2gfjeymwwpzku5",
"parentId": "cmisc07pj00n25idda0xmwpco",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06706709B2;;641119\",\"rsmi\":\"O=[N+:16]([O-])[c:15]1[c:4]([CH2:3][C:2](O)=[O:1])[cH:5][cH:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14]1>CC(=O)O.[Fe]>[O:1]=[C:2]1[CH2:3][c:4]2[cH:5][cH:6][c:7](-[c:8]3[cH:9][cH:10][cH:11][cH:12][cH:13]3)[cH:14][c:15]2[NH:16]1\"}",
"molecule": {
"id": "l4kunfeo7y2gfjeymwwpzku5",
"inchikey": "BRTXRFCARXOWJV-UHFFFAOYSA-N",
"smiles": "O=C1Cc2ccc(-c3ccccc3)cc2N1"
},
"children": [
{
"id": "cmisc07pk00n65iddigk552nq",
"routeId": "cmisc07ph00n15idda204rzcy",
"moleculeId": "jibnjpf7qk0944pei1apnzly",
"parentId": "cmisc07pj00n45iddggl7l1ej",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06706709B2;;641118\",\"rsmi\":\"COC(=O)[CH:4]([C:2](=[O:1])[O:3]C)[c:5]1[c:6]([N+:7](=[O:8])[O-:9])[cH:10][c:11](-[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1>Cl>[O:1]=[C:2]([OH:3])[CH2:4][c:5]1[c:6]([N+:7](=[O:8])[O-:9])[cH:10][c:11](-[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1\"}",
"molecule": {
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"inchikey": "PBPINVZBVWMQCT-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1ccc(-c2ccccc2)cc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc07pk00n85iddmvnf6cty",
"routeId": "cmisc07ph00n15idda204rzcy",
"moleculeId": "exmukm58l525haox11wugvi4",
"parentId": "cmisc07pk00n65iddigk552nq",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "exmukm58l525haox11wugvi4",
"inchikey": "FSADKQTZVABRCO-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C(=O)OC)c1ccc(-c2ccccc2)cc1[N+](=O)[O-]"
},
"children": []
}
]
}
]
}
]
}
}