Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCC(C)(N2CCC(N[C@H]3CCCC[C@@H]3N)CC2)CC1
InChiKey
AIEGTZZPMNTVBM-OALUTQOASA-N
Route Content Hash
9c5735e6c70e7d677071229467e28ba18bef4dc7457ab45d76ecf69d14e3166d
Route Signature
43739b8cf6dd74f63d9b1284c4f166c2b3915ff38184115c747e885f4bd0bc01
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a2k00p07qddq0yh837k",
"signature": "43739b8cf6dd74f63d9b1284c4f166c2b3915ff38184115c747e885f4bd0bc01",
"contentHash": "9c5735e6c70e7d677071229467e28ba18bef4dc7457ab45d76ecf69d14e3166d",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a2k00oz7qdd9adz0drd",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08155",
"moleculeId": "ya90lrme2gsrhh6kxllufb4v",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ya90lrme2gsrhh6kxllufb4v",
"inchikey": "AIEGTZZPMNTVBM-OALUTQOASA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C)(N2CCC(N[C@H]3CCCC[C@@H]3N)CC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a2l00p17qddm0pmdlqj",
"routeId": "cmisc0a2k00p07qddq0yh837k",
"moleculeId": "ya90lrme2gsrhh6kxllufb4v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090076078A1;0190;681187\",\"rsmi\":\"O=[C:16]1[CH2:15][CH2:14][N:13]([C:11]2([CH3:12])[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:28][CH2:27]2)[CH2:26][CH2:25]1.[NH2:17][C@H:18]1[CH2:19][CH2:20][CH2:21][CH2:22][C@@H:23]1[NH2:24]>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCl.O=C(O)O.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([CH3:12])([N:13]2[CH2:14][CH2:15][CH:16]([NH:17][C@H:18]3[CH2:19][CH2:20][CH2:21][CH2:22][C@@H:23]3[NH2:24])[CH2:25][CH2:26]2)[CH2:27][CH2:28]1\"}",
"molecule": {
"id": "ya90lrme2gsrhh6kxllufb4v",
"inchikey": "AIEGTZZPMNTVBM-OALUTQOASA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C)(N2CCC(N[C@H]3CCCC[C@@H]3N)CC2)CC1"
},
"children": [
{
"id": "cmisc0a2l00p27qdd88i6d24j",
"routeId": "cmisc0a2k00p07qddq0yh837k",
"moleculeId": "ob3vrp2w1tw36xfr0qjnevwu",
"parentId": "cmisc0a2l00p17qddm0pmdlqj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090076078A1;0189;681186\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([CH3:12])([N:13]2[CH2:14][CH2:15][CH:16]([OH:17])[CH2:18][CH2:19]2)[CH2:20][CH2:21]1>CCN(CC)CC.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([CH3:12])([N:13]2[CH2:14][CH2:15][C:16](=[O:17])[CH2:18][CH2:19]2)[CH2:20][CH2:21]1\"}",
"molecule": {
"id": "ob3vrp2w1tw36xfr0qjnevwu",
"inchikey": "QDPUXYAYDGHACK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C)(N2CCC(=O)CC2)CC1"
},
"children": [
{
"id": "cmisc0a2l00p47qdd5u28vuqg",
"routeId": "cmisc0a2k00p07qddq0yh837k",
"moleculeId": "z1b2zkick2g6w5n42b9v3tyo",
"parentId": "cmisc0a2l00p27qdd88i6d24j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090076078A1;0187;681185\",\"rsmi\":\"N#[C:12][C:11]1([N:13]2[CH2:14][CH2:15][CH:16]([OH:17])[CH2:18][CH2:19]2)[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:21][CH2:20]1>C1CCOC1.C1CCOC1.C[Mg+].Cc1ccccc1.Br>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([CH3:12])([N:13]2[CH2:14][CH2:15][CH:16]([OH:17])[CH2:18][CH2:19]2)[CH2:20][CH2:21]1\"}",
"molecule": {
"id": "z1b2zkick2g6w5n42b9v3tyo",
"inchikey": "YZDIPJNYADNKAX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C)(N2CCC(O)CC2)CC1"
},
"children": [
{
"id": "cmisc0a2l00p57qdda9ys7lid",
"routeId": "cmisc0a2k00p07qddq0yh837k",
"moleculeId": "cfvxet7dbb8uoojzubheeu4a",
"parentId": "cmisc0a2l00p47qdd5u28vuqg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cfvxet7dbb8uoojzubheeu4a",
"inchikey": "SAXCOPHNOZELEQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C#N)(N2CCC(O)CC2)CC1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a2l00p37qddm8qhrunp",
"routeId": "cmisc0a2k00p07qddq0yh837k",
"moleculeId": "j23m9bklekiprcj5kdetz4yd",
"parentId": "cmisc0a2l00p17qddm0pmdlqj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j23m9bklekiprcj5kdetz4yd",
"inchikey": "SSJXIUAHEKJCMH-WDSKDSINSA-N",
"smiles": "N[C@H]1CCCC[C@@H]1N"
},
"children": []
}
]
}
}