Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(N[C@@H]1CCC[C@H](O)C1)c1cc(-c2ccc(C(F)(F)F)cc2)no1
InChiKey
AWFQXHULAPJOAM-OLZOCXBDSA-N
Route Content Hash
a342bf3a48998cd632f77c176455a63cb93c818c5f13c638c6cb59be92ec1284
Route Signature
4b20b1f909717ea27abdf2a0d94153509412afa9aa877254f50fef90b84e7dc3
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": "cmisc009y02cl19dd7tud3osy",
"signature": "4b20b1f909717ea27abdf2a0d94153509412afa9aa877254f50fef90b84e7dc3",
"contentHash": "a342bf3a48998cd632f77c176455a63cb93c818c5f13c638c6cb59be92ec1284",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d2101f2a8ddv5m1k0wr",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03575",
"moleculeId": "ihafhw8z17efkcnv9kb9tyos",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ihafhw8z17efkcnv9kb9tyos",
"inchikey": "AWFQXHULAPJOAM-OLZOCXBDSA-N",
"smiles": "O=C(N[C@@H]1CCC[C@H](O)C1)c1cc(-c2ccc(C(F)(F)F)cc2)no1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc009z02cm19ddily9jtr2",
"routeId": "cmisc009y02cl19dd7tud3osy",
"moleculeId": "ihafhw8z17efkcnv9kb9tyos",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120095002A1;0104;1202503\",\"rsmi\":\"O[C:2](=[O:1])[c:11]1[cH:12][c:13](-[c:14]2[cH:15][cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]2)[n:24][o:25]1.[NH2:3][C@@H:4]1[CH2:5][CH2:6][CH2:7][C@H:8]([OH:9])[CH2:10]1>CCN(C(C)C)C(C)C.CCOC(C)=O.ClCCl>[O:1]=[C:2]([NH:3][C@@H:4]1[CH2:5][CH2:6][CH2:7][C@H:8]([OH:9])[CH2:10]1)[c:11]1[cH:12][c:13](-[c:14]2[cH:15][cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]2)[n:24][o:25]1\"}",
"molecule": {
"id": "ihafhw8z17efkcnv9kb9tyos",
"inchikey": "AWFQXHULAPJOAM-OLZOCXBDSA-N",
"smiles": "O=C(N[C@@H]1CCC[C@H](O)C1)c1cc(-c2ccc(C(F)(F)F)cc2)no1"
},
"children": [
{
"id": "cmisc009z02cn19ddugqixzbz",
"routeId": "cmisc009y02cl19dd7tud3osy",
"moleculeId": "wn2bnltqm4vx3a5nwwbg66kc",
"parentId": "cmisc009z02cm19ddily9jtr2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wn2bnltqm4vx3a5nwwbg66kc",
"inchikey": "NIQIPYGXPZUDDP-RITPCOANSA-N",
"smiles": "N[C@@H]1CCC[C@H](O)C1"
},
"children": []
},
{
"id": "cmisc009z02co19ddils4gjup",
"routeId": "cmisc009y02cl19dd7tud3osy",
"moleculeId": "zsgzci094umj1r44gxkolu4o",
"parentId": "cmisc009z02cm19ddily9jtr2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120095002A1;0103;1202502\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[n:17][o:18]1>C1CCOC1.Cl.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[n:17][o:18]1\"}",
"molecule": {
"id": "zsgzci094umj1r44gxkolu4o",
"inchikey": "WICSYMYKLPSQHW-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)no1"
},
"children": [
{
"id": "cmisc009z02cp19dd92jwyfr2",
"routeId": "cmisc009y02cl19dd7tud3osy",
"moleculeId": "u5gxs7iu8z33ay7nee7yzork",
"parentId": "cmisc009z02co19ddils4gjup",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120095002A1;0102;1202501\",\"rsmi\":\"Cl[C:8]([c:9]1[cH:10][cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]1)=[N:19][OH:20].[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]#[CH:7]>CCN(CC)CC.Cc1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8](-[c:9]2[cH:10][cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]2)[n:19][o:20]1\"}",
"molecule": {
"id": "u5gxs7iu8z33ay7nee7yzork",
"inchikey": "PUQFOKCVRRVDTK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)no1"
},
"children": [
{
"id": "cmisc009z02cq19ddi5fz6yjr",
"routeId": "cmisc009y02cl19dd7tud3osy",
"moleculeId": "kipvhqfrise37sw9mbjni30r",
"parentId": "cmisc009z02cp19dd92jwyfr2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kipvhqfrise37sw9mbjni30r",
"inchikey": "FMVJYQGSRWVMQV-UHFFFAOYSA-N",
"smiles": "C#CC(=O)OCC"
},
"children": []
},
{
"id": "cmisc009z02cr19ddl00rg8pr",
"routeId": "cmisc009y02cl19dd7tud3osy",
"moleculeId": "yyw71mmoshm8f5g4pi0ws05u",
"parentId": "cmisc009z02cp19dd92jwyfr2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120095002A1;0101;1202500\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:4].[OH:1][N:2]=[CH:3][c:5]1[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]1>CCOCC.CN(C)C=O.Cl.NC(=O)CCC(=O)NCl>[OH:1][N:2]=[C:3]([Cl:4])[c:5]1[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "yyw71mmoshm8f5g4pi0ws05u",
"inchikey": "YALQVNZAQRGNQE-UHFFFAOYSA-N",
"smiles": "ON=C(Cl)c1ccc(C(F)(F)F)cc1"
},
"children": [
{
"id": "cmisc00a002cs19ddkgtziwqq",
"routeId": "cmisc009y02cl19dd7tud3osy",
"moleculeId": "vox5yuq59rybvkh246qo7jdj",
"parentId": "cmisc009z02cr19ddl00rg8pr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vox5yuq59rybvkh246qo7jdj",
"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"children": []
},
{
"id": "cmisc00a002ct19dd6ao3dx3p",
"routeId": "cmisc009y02cl19dd7tud3osy",
"moleculeId": "nkdfmuph6gn1nxlxfaixbjqh",
"parentId": "cmisc009z02cr19ddl00rg8pr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120095002A1;0100;1202499\",\"rsmi\":\"O=[CH:3][c:4]1[cH:5][cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13]1.[OH:1][NH2:2]>CCO.Cl.O.[K+].O>[OH:1][N:2]=[CH:3][c:4]1[cH:5][cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "nkdfmuph6gn1nxlxfaixbjqh",
"inchikey": "MNDYDYTXPOFXLS-UHFFFAOYSA-N",
"smiles": "ON=Cc1ccc(C(F)(F)F)cc1"
},
"children": [
{
"id": "cmisc00a002cu19ddfpqbq885",
"routeId": "cmisc009y02cl19dd7tud3osy",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc00a002ct19dd6ao3dx3p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
},
{
"id": "cmisc00a002cv19dduj4cxcwm",
"routeId": "cmisc009y02cl19dd7tud3osy",
"moleculeId": "nahpqa36wjue8kix0ql8qxnc",
"parentId": "cmisc00a002ct19dd6ao3dx3p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nahpqa36wjue8kix0ql8qxnc",
"inchikey": "BEOBZEOPTQQELP-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(C(F)(F)F)cc1"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}