Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1nc2c(cc1C(=O)NCc1ccc(Oc3ccccc3)s1)CCC2
InChiKey
KEKKNJPFCHIXDZ-UHFFFAOYSA-N
Route Content Hash
aa6b8ba4e67aa546ef73cee33a9c085cd1519dcc842ddff814dae4ce9968c062
Route Signature
399d8234299e9d988f2a3aff39c0ad4181d23bb9a6c119de00300989f71fa413
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": "cmisc07it001h5iddgqxmdvli",
"signature": "399d8234299e9d988f2a3aff39c0ad4181d23bb9a6c119de00300989f71fa413",
"contentHash": "aa6b8ba4e67aa546ef73cee33a9c085cd1519dcc842ddff814dae4ce9968c062",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07it001g5idd4xhvomue",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08540",
"moleculeId": "a92sx3yaognys15q103z2p5g",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "a92sx3yaognys15q103z2p5g",
"inchikey": "KEKKNJPFCHIXDZ-UHFFFAOYSA-N",
"smiles": "Nc1nc2c(cc1C(=O)NCc1ccc(Oc3ccccc3)s1)CCC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07iu001i5iddnyej9jdb",
"routeId": "cmisc07it001h5iddgqxmdvli",
"moleculeId": "a92sx3yaognys15q103z2p5g",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07932272B2;1475;1071484\",\"rsmi\":\"O[C:4]([c:3]1[c:2]([NH2:1])[n:26][c:25]2[c:21]([cH:20]1)[CH2:22][CH2:23][CH2:24]2)=[O:5].[NH2:6][CH2:7][c:8]1[cH:9][cH:10][c:11]([O:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[s:19]1>CCN(CC)CC.CN(C)C=O.CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C.F[PH](F)(F)(F)(F)F.O.Cl.[Na+]>[NH2:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][c:11]([O:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[s:19]2)[cH:20][c:21]2[c:25]([n:26]1)[CH2:24][CH2:23][CH2:22]2\"}",
"molecule": {
"id": "a92sx3yaognys15q103z2p5g",
"inchikey": "KEKKNJPFCHIXDZ-UHFFFAOYSA-N",
"smiles": "Nc1nc2c(cc1C(=O)NCc1ccc(Oc3ccccc3)s1)CCC2"
},
"children": [
{
"id": "cmisc07iu001j5iddvttmo5kw",
"routeId": "cmisc07it001h5iddgqxmdvli",
"moleculeId": "i37293616lm3jj1llydj7lw2",
"parentId": "cmisc07iu001i5iddnyej9jdb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07932272B2;0768;1071325\",\"rsmi\":\"[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([O:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[s:14]1>C1CCOC1.CCOC(C)=O.O.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[NH2:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([O:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[s:14]1\"}",
"molecule": {
"id": "i37293616lm3jj1llydj7lw2",
"inchikey": "ZPCIJXWCMBOREK-UHFFFAOYSA-N",
"smiles": "NCc1ccc(Oc2ccccc2)s1"
},
"children": [
{
"id": "cmisc07iu001l5iddps454p07",
"routeId": "cmisc07it001h5iddgqxmdvli",
"moleculeId": "x5dt3nmo1gkaftxuwzdy2w15",
"parentId": "cmisc07iu001j5iddvttmo5kw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x5dt3nmo1gkaftxuwzdy2w15",
"inchikey": "YMHQYQQZFQKWGE-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(Oc2ccccc2)s1"
},
"children": []
}
]
},
{
"id": "cmisc07iu001k5iddn31ik9of",
"routeId": "cmisc07it001h5iddgqxmdvli",
"moleculeId": "aiyp8hq5plpgqgjtox9vp7n9",
"parentId": "cmisc07iu001i5iddnyej9jdb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07932272B2;0563;1071235\",\"rsmi\":\"CC[O:6][C:4]([c:3]1[c:2]([NH2:1])[n:13][c:12]2[c:8]([cH:7]1)[CH2:9][CH2:10][CH2:11]2)=[O:5]>CCO.Cl.[Na+].O>[NH2:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][c:8]2[c:12]([n:13]1)[CH2:11][CH2:10][CH2:9]2\"}",
"molecule": {
"id": "aiyp8hq5plpgqgjtox9vp7n9",
"inchikey": "PMRJJSHCLCZUSH-UHFFFAOYSA-N",
"smiles": "Nc1nc2c(cc1C(=O)O)CCC2"
},
"children": [
{
"id": "cmisc07iu001m5idd4bd1o7x4",
"routeId": "cmisc07it001h5iddgqxmdvli",
"moleculeId": "rmdlw65k1339h1reyv2gt07g",
"parentId": "cmisc07iu001k5iddn31ik9of",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rmdlw65k1339h1reyv2gt07g",
"inchikey": "CIYMIKKUVCWXKU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2c(nc1N)CCC2"
},
"children": []
}
]
}
]
}
}