Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(c1ccc(Nc2nc3cc(Cl)ccn3n2)c(OCC(F)(F)F)c1)N1CC(F)C1
InChiKey
USQYZXUZSCUOMW-UHFFFAOYSA-N
Route Content Hash
762a5d7c61546addfd3e9d29750cd6dcd5e8543a9a0e9ef3acfd6c5746849466
Route Signature
4e8407e1624783b153a807d3ea9d7e0ec7b40267f4ea15ae91872473706ad82d
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": "cmisc07tp01315idd764d8k2x",
"signature": "4e8407e1624783b153a807d3ea9d7e0ec7b40267f4ea15ae91872473706ad82d",
"contentHash": "762a5d7c61546addfd3e9d29750cd6dcd5e8543a9a0e9ef3acfd6c5746849466",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07tp01305iddgcjvbi0z",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07787",
"moleculeId": "tej81zbdksp9b5pcs9n1q1ec",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "tej81zbdksp9b5pcs9n1q1ec",
"inchikey": "USQYZXUZSCUOMW-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(Nc2nc3cc(Cl)ccn3n2)c(OCC(F)(F)F)c1)N1CC(F)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07tp01325iddnq6yqsi4",
"routeId": "cmisc07tp01315idd764d8k2x",
"moleculeId": "tej81zbdksp9b5pcs9n1q1ec",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160207928A1;0688;1909736\",\"rsmi\":\"Br[c:12]1[c:5]([O:6][CH2:7][C:8]([F:9])([F:10])[F:11])[cH:4][c:3]([C:2](=[O:1])[N:26]2[CH2:27][CH:28]([F:29])[CH2:30]2)[cH:25][cH:24]1.[NH2:13][c:14]1[n:15][n:16]2[cH:17][cH:18][c:19]([Cl:20])[cH:21][c:22]2[n:23]1>>[O:1]=[C:2]([c:3]1[cH:4][c:5]([O:6][CH2:7][C:8]([F:9])([F:10])[F:11])[c:12]([NH:13][c:14]2[n:15][n:16]3[cH:17][cH:18][c:19]([Cl:20])[cH:21][c:22]3[n:23]2)[cH:24][cH:25]1)[N:26]1[CH2:27][CH:28]([F:29])[CH2:30]1\"}",
"molecule": {
"id": "tej81zbdksp9b5pcs9n1q1ec",
"inchikey": "USQYZXUZSCUOMW-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(Nc2nc3cc(Cl)ccn3n2)c(OCC(F)(F)F)c1)N1CC(F)C1"
},
"children": [
{
"id": "cmisc07tq01335idd1bmxlue8",
"routeId": "cmisc07tp01315idd764d8k2x",
"moleculeId": "ed1ijih1tfa6pacau154rgok",
"parentId": "cmisc07tp01325iddnq6yqsi4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160207928A1;0675;1909733\",\"rsmi\":\"CCOC(=O)[NH:1][C:2](=S)[NH:11][c:10]1[n:4][cH:5][cH:6][c:7]([Cl:8])[cH:9]1.O[NH2:3]>CCN(C(C)C)C(C)C.CCO.CO.Cl>[NH2:1][c:2]1[n:3][n:4]2[cH:5][cH:6][c:7]([Cl:8])[cH:9][c:10]2[n:11]1\"}",
"molecule": {
"id": "ed1ijih1tfa6pacau154rgok",
"inchikey": "GZDFHYMMHZAWSN-UHFFFAOYSA-N",
"smiles": "Nc1nc2cc(Cl)ccn2n1"
},
"children": [
{
"id": "cmisc07tq01355iddiwqwatev",
"routeId": "cmisc07tp01315idd764d8k2x",
"moleculeId": "dtk4969a5gbpxkydarsvy39q",
"parentId": "cmisc07tq01335idd1bmxlue8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dtk4969a5gbpxkydarsvy39q",
"inchikey": "ZFHHOZNZAFCDBP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)NC(=S)Nc1cc(Cl)ccn1"
},
"children": []
},
{
"id": "cmisc07tq01365iddgbu6jd3a",
"routeId": "cmisc07tp01315idd764d8k2x",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc07tq01335idd1bmxlue8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
},
{
"id": "cmisc07tq01345iddwfyms5fo",
"routeId": "cmisc07tp01315idd764d8k2x",
"moleculeId": "stmbj8b40mdf4bwfsbtdutfw",
"parentId": "cmisc07tp01325iddnq6yqsi4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160207928A1;0745;1909754\",\"rsmi\":\"O[C:2](=[O:1])[c:3]1[cH:4][c:5]([O:6][CH2:7][C:8]([F:9])([F:10])[F:11])[c:12]([Br:13])[cH:14][cH:15]1.[NH:16]1[CH2:17][CH:18]([F:19])[CH2:20]1>Cl>[O:1]=[C:2]([c:3]1[cH:4][c:5]([O:6][CH2:7][C:8]([F:9])([F:10])[F:11])[c:12]([Br:13])[cH:14][cH:15]1)[N:16]1[CH2:17][CH:18]([F:19])[CH2:20]1\"}",
"molecule": {
"id": "stmbj8b40mdf4bwfsbtdutfw",
"inchikey": "QQZKRNFQLGYWJR-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(Br)c(OCC(F)(F)F)c1)N1CC(F)C1"
},
"children": [
{
"id": "cmisc07tq01375iddd4qhhrif",
"routeId": "cmisc07tp01315idd764d8k2x",
"moleculeId": "jotx594mspha1ca1muy13ktr",
"parentId": "cmisc07tq01345iddwfyms5fo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jotx594mspha1ca1muy13ktr",
"inchikey": "WQYAZBFZFIUIPL-UHFFFAOYSA-N",
"smiles": "FC1CNC1"
},
"children": []
},
{
"id": "cmisc07tq01385iddoyfnjjkr",
"routeId": "cmisc07tp01315idd764d8k2x",
"moleculeId": "wo98oct2v2ohr0q9bkw5udh5",
"parentId": "cmisc07tq01345iddwfyms5fo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160207928A1;0739;1909752\",\"rsmi\":\"C[O:3][C:2](=[O:1])[c:4]1[cH:5][c:6]([O:7][CH2:8][C:9]([F:10])([F:11])[F:12])[c:13]([Br:14])[cH:15][cH:16]1>C1CCOC1.CO.Cl.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]([O:7][CH2:8][C:9]([F:10])([F:11])[F:12])[c:13]([Br:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "wo98oct2v2ohr0q9bkw5udh5",
"inchikey": "RMYYCPPLIIKPBI-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(Br)c(OCC(F)(F)F)c1"
},
"children": [
{
"id": "cmisc07tq01395iddryn8b3mf",
"routeId": "cmisc07tp01315idd764d8k2x",
"moleculeId": "c3ltr4kayru31x770z2edida",
"parentId": "cmisc07tq01385iddoyfnjjkr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c3ltr4kayru31x770z2edida",
"inchikey": "KIUAWNHTCCQVBP-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Br)c(OCC(F)(F)F)c1"
},
"children": []
}
]
}
]
}
]
}
}