Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NCC1CCN(CCNS(=O)(=O)C2CC2)CC1
InChiKey
JNMGSSDXXLFQAJ-UHFFFAOYSA-N
Route Signature
08c24a7ff2e96c6b54b229c0d447f3a8e902cd0170057f366d87b3ddd6345a31
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a2r00p87qddxbzpbudb",
"signature": "08c24a7ff2e96c6b54b229c0d447f3a8e902cd0170057f366d87b3ddd6345a31",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a2q00p77qddzcz16k7q",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05782",
"moleculeId": "zh88fu90c1fngkp9waohptc5",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zh88fu90c1fngkp9waohptc5",
"inchikey": "JNMGSSDXXLFQAJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(CCNS(=O)(=O)C2CC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a2r00p97qddlqpiqsoo",
"routeId": "cmisc0a2r00p87qddxbzpbudb",
"moleculeId": "zh88fu90c1fngkp9waohptc5",
"parentId": null,
"reactionStepId": "cuiwirmsmbj67u73lii69d7x",
"isLeaf": false,
"molecule": {
"id": "zh88fu90c1fngkp9waohptc5",
"inchikey": "JNMGSSDXXLFQAJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(CCNS(=O)(=O)C2CC2)CC1"
},
"reactionStep": {
"id": "cuiwirmsmbj67u73lii69d7x",
"reactionHash": "f2b177de9a61198cd1a25e888c5ea0cf3a1a01fc88299fd68eb74cd42a5ab249",
"template": null,
"metadata": "{\"ID\":\"US20160175315A1;0130;1894426\",\"rsmi\":\"Cl[S:17](=[O:18])(=[O:19])[CH:20]1[CH2:21][CH2:22]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][CH2:15][NH2:16])[CH2:23][CH2:24]1>CCN(C(C)C)C(C)C.ClCCl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][CH2:15][NH:16][S:17](=[O:18])(=[O:19])[CH:20]2[CH2:21][CH2:22]2)[CH2:23][CH2:24]1\"}"
},
"children": [
{
"id": "cmisc0a2r00pa7qddlanr29ii",
"routeId": "cmisc0a2r00p87qddxbzpbudb",
"moleculeId": "oyp9w8bya8ygr1hldf2g3g9c",
"parentId": "cmisc0a2r00p97qddlqpiqsoo",
"reactionStepId": "m811hsxnzqleizk2d1kjdfn3",
"isLeaf": false,
"molecule": {
"id": "oyp9w8bya8ygr1hldf2g3g9c",
"inchikey": "TTWADLIWBCFERQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NCC1CCN(CCN)CC1"
},
"reactionStep": {
"id": "m811hsxnzqleizk2d1kjdfn3",
"reactionHash": "ec7af08f9a928b0d05c95492fb928229ad8869db0d61fa7cfb90b4142a300aaf",
"template": null,
"metadata": "{\"ID\":\"US20160175315A1;0128;1894425\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][C:15]#[N:16])[CH2:17][CH2:18]1>CO.[Ni]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][CH2:15][NH2:16])[CH2:17][CH2:18]1\"}"
},
"children": [
{
"id": "cmisc0a2s00pc7qddb3c97ssa",
"routeId": "cmisc0a2r00p87qddxbzpbudb",
"moleculeId": "g10fgc4xzfa4g5yfe8hkv85f",
"parentId": "cmisc0a2r00pa7qddlanr29ii",
"reactionStepId": "oebh9hrdm2hiulumyeh12z6c",
"isLeaf": false,
"molecule": {
"id": "g10fgc4xzfa4g5yfe8hkv85f",
"inchikey": "MCBLOYMIEZRLES-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCN(CC#N)CC1"
},
"reactionStep": {
"id": "oebh9hrdm2hiulumyeh12z6c",
"reactionHash": "1507bef14db8aaa0350ce6ee7946347d30ecaecf6d02bf076f16a18e833cc923",
"template": null,
"metadata": "{\"ID\":\"US20160175315A1;0126;1894424\",\"rsmi\":\"Br[CH2:14][C:15]#[N:16].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][NH:13][CH2:17][CH2:18]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:11][CH2:12][N:13]([CH2:14][C:15]#[N:16])[CH2:17][CH2:18]1\"}"
},
"children": [
{
"id": "cmisc0a2s00pd7qdd7bif802m",
"routeId": "cmisc0a2r00p87qddxbzpbudb",
"moleculeId": "ovaxlcggepf489sc2vmejmns",
"parentId": "cmisc0a2s00pc7qddb3c97ssa",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ovaxlcggepf489sc2vmejmns",
"inchikey": "VHYXAWLOJGIJPC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1CCNCC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a2s00pe7qdd6qo5vq7s",
"routeId": "cmisc0a2r00p87qddxbzpbudb",
"moleculeId": "tfenkkatwbxqdt23b7jr23bb",
"parentId": "cmisc0a2s00pc7qddb3c97ssa",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "tfenkkatwbxqdt23b7jr23bb",
"inchikey": "REXUYBKPWIPONM-UHFFFAOYSA-N",
"smiles": "N#CCBr"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0a2r00pb7qddwxmuo0es",
"routeId": "cmisc0a2r00p87qddxbzpbudb",
"moleculeId": "seq7c8zeqnceoh1m8arfviwx",
"parentId": "cmisc0a2r00p97qddlqpiqsoo",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "seq7c8zeqnceoh1m8arfviwx",
"inchikey": "PFWWSGFPICCWGU-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)C1CC1"
},
"reactionStep": null,
"children": []
}
]
}
}