Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CC(=O)c1cc(C)c(F)c([N+](=O)[O-])c1Cl
InChiKey
GGIRJYGNGPVRES-UHFFFAOYSA-N
Route Content Hash
4d0b40f123becdfd280d689cd02d90dc34762da04f1fbd7607e5484022deafb7
Route Signature
2f18fe6944742d4ba0e5bb73534771268e66567dd70cbfa23b07717579cfb5fd
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d890286a8ddz3ef3jrb",
"signature": "d5b12682b14e154c18c4103aa65ebd29789ae276313ad9120ed8dcc7c7b26c93",
"contentHash": "9ff58dff97cb37061c2643e0417a03ad53be380dfabed78ccb9c32088c23bc45",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0d88027wa8ddfb3hvjad",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00700",
"moleculeId": "mzcuzxdexpq1q5phh9j4s0oy",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mzcuzxdexpq1q5phh9j4s0oy",
"inchikey": "GGIRJYGNGPVRES-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)c1cc(C)c(F)c([N+](=O)[O-])c1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 5
},
"rootNode": {
"id": "cmisc0d8a0287a8dd3crfhi49",
"routeId": "cmisc0d890286a8ddz3ef3jrb",
"moleculeId": "mzcuzxdexpq1q5phh9j4s0oy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06136823;;489372\",\"rsmi\":\"O=C(O)[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].O[C:7](=[O:8])[c:9]1[c:10]([Cl:11])[c:12]([N+:13](=[O:14])[O-:15])[c:16]([F:17])[c:18]([CH3:19])[cH:20]1>C1CCOC1.CCO.CN(C)C=O.ClC(Cl)(Cl)Cl.ClCCl.O=C(Cl)C(=O)Cl.[Mg]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[c:9]1[c:10]([Cl:11])[c:12]([N+:13](=[O:14])[O-:15])[c:16]([F:17])[c:18]([CH3:19])[cH:20]1\"}",
"molecule": {
"id": "mzcuzxdexpq1q5phh9j4s0oy",
"inchikey": "GGIRJYGNGPVRES-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)c1cc(C)c(F)c([N+](=O)[O-])c1Cl"
},
"children": [
{
"id": "cmisc0d8a0288a8ddfxm8ldf6",
"routeId": "cmisc0d890286a8ddz3ef3jrb",
"moleculeId": "p8c1ry08lr451cjmvp1g34ou",
"parentId": "cmisc0d8a0287a8dd3crfhi49",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p8c1ry08lr451cjmvp1g34ou",
"inchikey": "HGINADPHJQTSKN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)O"
},
"children": []
},
{
"id": "cmisc0d8a0289a8ddz0mgczjr",
"routeId": "cmisc0d890286a8ddz3ef3jrb",
"moleculeId": "i1gqitwlp1muxqclvcj99ez3",
"parentId": "cmisc0d8a0287a8dd3crfhi49",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06136823;;489371\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[OH:7])[c:8]([Cl:9])[cH:10][c:14]1[F:15].O[N+:11](=[O:12])[O-:13]>O=S(=O)(O)O.[K+]>[CH3:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[OH:7])[c:8]([Cl:9])[c:10]([N+:11](=[O:12])[O-:13])[c:14]1[F:15]\"}",
"molecule": {
"id": "i1gqitwlp1muxqclvcj99ez3",
"inchikey": "USHXJAXMOKEHIU-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)O)c(Cl)c([N+](=O)[O-])c1F"
},
"children": [
{
"id": "cmisc0d8a028aa8dd3mhric0c",
"routeId": "cmisc0d890286a8ddz3ef3jrb",
"moleculeId": "wn9ljxqm9x0pepa45n2epyp0",
"parentId": "cmisc0d8a0289a8ddz0mgczjr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06136823;;489369\",\"rsmi\":\"Br[c:4]1[cH:3][c:2]([CH3:1])[c:11]([F:12])[cH:10][c:8]1[Cl:9].[C:5](=[O:6])=[O:7]>CCOCC.O.[Li]CCCC>[CH3:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[OH:7])[c:8]([Cl:9])[cH:10][c:11]1[F:12]\"}",
"molecule": {
"id": "wn9ljxqm9x0pepa45n2epyp0",
"inchikey": "MAPVKGJYOAKBDD-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)O)c(Cl)cc1F"
},
"children": [
{
"id": "cmisc0d8a028ca8ddbhpmi44q",
"routeId": "cmisc0d890286a8ddz3ef3jrb",
"moleculeId": "ptez80ktxn2cfuy8uzm522wh",
"parentId": "cmisc0d8a028aa8dd3mhric0c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ptez80ktxn2cfuy8uzm522wh",
"inchikey": "DNHPIRQSZOBOQL-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)c(Cl)cc1F"
},
"children": []
},
{
"id": "cmisc0d8b028da8ddeiqdiyhn",
"routeId": "cmisc0d890286a8ddz3ef3jrb",
"moleculeId": "jb21py9e5oqxathkgo36y0v8",
"parentId": "cmisc0d8a028aa8dd3mhric0c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jb21py9e5oqxathkgo36y0v8",
"inchikey": "CURLTUGMZLYLDI-UHFFFAOYSA-N",
"smiles": "O=C=O"
},
"children": []
}
]
},
{
"id": "cmisc0d8a028ba8ddpv5xzdqi",
"routeId": "cmisc0d890286a8ddz3ef3jrb",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc0d8a0289a8ddz0mgczjr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
}
}