Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cccc(N2CCN(C(=O)c3cc[nH]c3-c3ccccc3)CC2)c1
InChiKey
RYUWWELMYPXZKJ-UHFFFAOYSA-N
Route Content Hash
93868488259a080603f2080d3ec9de09bfcee9cf1353e437c8255be9406aceea
Route Signature
53175cec467ff3f006a60c8ce88d8aa7d3e51ca11fff27812bc8e84cc2aa6040
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07n600f05iddgdfytks7",
"signature": "53175cec467ff3f006a60c8ce88d8aa7d3e51ca11fff27812bc8e84cc2aa6040",
"contentHash": "93868488259a080603f2080d3ec9de09bfcee9cf1353e437c8255be9406aceea",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07n600ez5iddnpezdcyl",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07603",
"moleculeId": "sgpvcipd74n9pl93zxo0ccrt",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "sgpvcipd74n9pl93zxo0ccrt",
"inchikey": "RYUWWELMYPXZKJ-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(N2CCN(C(=O)c3cc[nH]c3-c3ccccc3)CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07n700f15iddeg85g97x",
"routeId": "cmisc07n600f05iddgdfytks7",
"moleculeId": "sgpvcipd74n9pl93zxo0ccrt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050014765A1;0365;221385\",\"rsmi\":\"O[C:10](=[O:11])[c:12]1[c:13](-[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[nH:20][cH:21][cH:22]1.[N:1]#[C:2][c:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][NH:9][CH2:23][CH2:24]2)[cH:25][cH:26][cH:27]1>CCN(CC)CC.CCN=C=NCCCN(C)C.Cl.Cl.Cl.ClCCl.O.On1nnc2ccccc21>[N:1]#[C:2][c:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][N:9]([C:10](=[O:11])[c:12]3[c:13](-[c:14]4[cH:15][cH:16][cH:17][cH:18][cH:19]4)[nH:20][cH:21][cH:22]3)[CH2:23][CH2:24]2)[cH:25][cH:26][cH:27]1\"}",
"molecule": {
"id": "sgpvcipd74n9pl93zxo0ccrt",
"inchikey": "RYUWWELMYPXZKJ-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(N2CCN(C(=O)c3cc[nH]c3-c3ccccc3)CC2)c1"
},
"children": [
{
"id": "cmisc07n700f25iddhz3j5zg4",
"routeId": "cmisc07n600f05iddgdfytks7",
"moleculeId": "yszxgl6a1zflds8qma605kl7",
"parentId": "cmisc07n700f15iddeg85g97x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050014765A1;0359;221382\",\"rsmi\":\"CC(C)(C)OC(=O)[N:9]1[CH2:8][CH2:7][N:6]([c:5]2[cH:4][c:3]([C:2]#[N:1])[cH:14][cH:13][cH:12]2)[CH2:11][CH2:10]1>C1COCCO1.Cl>[N:1]#[C:2][c:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][NH:9][CH2:10][CH2:11]2)[cH:12][cH:13][cH:14]1\"}",
"molecule": {
"id": "yszxgl6a1zflds8qma605kl7",
"inchikey": "LJUHEEFEADORHV-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(N2CCNCC2)c1"
},
"children": [
{
"id": "cmisc07n700f45iddulussbg5",
"routeId": "cmisc07n600f05iddgdfytks7",
"moleculeId": "i9i15inszjoslzmz7pxaja2b",
"parentId": "cmisc07n700f25iddhz3j5zg4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i9i15inszjoslzmz7pxaja2b",
"inchikey": "CAHGMTOVXFIRAF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2cccc(C#N)c2)CC1"
},
"children": []
}
]
},
{
"id": "cmisc07n700f35iddis9h1eho",
"routeId": "cmisc07n600f05iddgdfytks7",
"moleculeId": "feo9chv266ycchr0ijkaracl",
"parentId": "cmisc07n700f15iddeg85g97x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050014765A1;0139;221339\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[c:5](-[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[nH:12][cH:13][cH:14]1>CCO.[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5](-[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[nH:12][cH:13][cH:14]1\"}",
"molecule": {
"id": "feo9chv266ycchr0ijkaracl",
"inchikey": "OEUUDKWBUGDTGL-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc[nH]c1-c1ccccc1"
},
"children": [
{
"id": "cmisc07n700f55iddecul2caq",
"routeId": "cmisc07n600f05iddgdfytks7",
"moleculeId": "ssdjjwab91qfnf2zg85tvddi",
"parentId": "cmisc07n700f35iddis9h1eho",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ssdjjwab91qfnf2zg85tvddi",
"inchikey": "JXBFCSVZYAPKSV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc[nH]c1-c1ccccc1"
},
"children": []
}
]
}
]
}
}