Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1coc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(OC)c2)n1
InChiKey
WLFRWUYWTYPAOJ-SFHVURJKSA-N
Route Content Hash
b08c4e63161522758e70ded370a968b10c69bb70994d41203582e5c6d2f6ca15
Route Signature
81a59b96cd4cbc501588f0773b4559054107cccafb75e82c9e8ecff7e032c55b
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc081t01xh5iddsfgsz9qw",
"signature": "81a59b96cd4cbc501588f0773b4559054107cccafb75e82c9e8ecff7e032c55b",
"contentHash": "b08c4e63161522758e70ded370a968b10c69bb70994d41203582e5c6d2f6ca15",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc081t01xg5iddld4urg3r",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01179",
"moleculeId": "fjifnsuwp4aj7aezz5s00fec",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "fjifnsuwp4aj7aezz5s00fec",
"inchikey": "WLFRWUYWTYPAOJ-SFHVURJKSA-N",
"smiles": "CCc1coc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(OC)c2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc081u01xi5iddjsdc98zg",
"routeId": "cmisc081t01xh5iddsfgsz9qw",
"moleculeId": "fjifnsuwp4aj7aezz5s00fec",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060084680A1;0501;343452\",\"rsmi\":\"CC[O:30][C:28]([CH2:27][C@H:26]1[c:21]2[cH:20][cH:19][c:18]([O:17][CH2:16][CH2:15][CH2:14][O:13][c:12]3[c:9]([O:10][CH3:11])[cH:8][c:7](-[c:6]4[o:5][cH:4][c:3]([CH2:2][CH3:1])[n:33]4)[cH:32][cH:31]3)[cH:23][c:22]2[CH2:24][CH2:25]1)=[O:29]>C1CCOC1.CCO.O.[Li+].O>[CH3:1][CH2:2][c:3]1[cH:4][o:5][c:6](-[c:7]2[cH:8][c:9]([O:10][CH3:11])[c:12]([O:13][CH2:14][CH2:15][CH2:16][O:17][c:18]3[cH:19][cH:20][c:21]4[c:22]([cH:23]3)[CH2:24][CH2:25][C@H:26]4[CH2:27][C:28](=[O:29])[OH:30])[cH:31][cH:32]2)[n:33]1\"}",
"molecule": {
"id": "fjifnsuwp4aj7aezz5s00fec",
"inchikey": "WLFRWUYWTYPAOJ-SFHVURJKSA-N",
"smiles": "CCc1coc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(OC)c2)n1"
},
"children": [
{
"id": "cmisc081u01xj5iddwgpilr12",
"routeId": "cmisc081t01xh5iddsfgsz9qw",
"moleculeId": "v1z93f3hl261riz3maaj22ur",
"parentId": "cmisc081u01xi5iddjsdc98zg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060084680A1;0499;343451\",\"rsmi\":\"Br[CH2:16][CH2:15][CH2:14][O:13][c:12]1[cH:11][c:10]2[c:35]([cH:34][cH:33]1)[C@H:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:8][CH2:9]2.[OH:17][c:18]1[c:19]([O:20][CH3:21])[cH:22][c:23](-[c:24]2[n:25][c:26]([CH2:27][CH3:28])[cH:29][o:30]2)[cH:31][cH:32]1>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C@@H:7]1[CH2:8][CH2:9][c:10]2[cH:11][c:12]([O:13][CH2:14][CH2:15][CH2:16][O:17][c:18]3[c:19]([O:20][CH3:21])[cH:22][c:23](-[c:24]4[n:25][c:26]([CH2:27][CH3:28])[cH:29][o:30]4)[cH:31][cH:32]3)[cH:33][cH:34][c:35]21\"}",
"molecule": {
"id": "v1z93f3hl261riz3maaj22ur",
"inchikey": "NZEAYHVHEKKTCH-FQEVSTJZSA-N",
"smiles": "CCOC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4nc(CC)co4)cc3OC)ccc21"
},
"children": [
{
"id": "cmisc081u01xk5iddp3zwkl2b",
"routeId": "cmisc081t01xh5iddsfgsz9qw",
"moleculeId": "vj9y4gimvq8n65mtpe9f3gwn",
"parentId": "cmisc081u01xj5iddwgpilr12",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060084680A1;0341;343413\",\"rsmi\":\"Br[CH2:14][CH2:15][CH2:16][Br:17].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C@@H:7]1[CH2:8][CH2:9][c:10]2[cH:11][c:12]([OH:13])[cH:18][cH:19][c:20]21>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C@@H:7]1[CH2:8][CH2:9][c:10]2[cH:11][c:12]([O:13][CH2:14][CH2:15][CH2:16][Br:17])[cH:18][cH:19][c:20]21\"}",
"molecule": {
"id": "vj9y4gimvq8n65mtpe9f3gwn",
"inchikey": "UMJWTDFEXILUNE-ZDUSSCGKSA-N",
"smiles": "CCOC(=O)C[C@@H]1CCc2cc(OCCCBr)ccc21"
},
"children": [
{
"id": "cmisc081u01xm5iddhpghks3q",
"routeId": "cmisc081t01xh5iddsfgsz9qw",
"moleculeId": "b65wmc7pks9epalhpcb9xwn2",
"parentId": "cmisc081u01xk5iddp3zwkl2b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b65wmc7pks9epalhpcb9xwn2",
"inchikey": "VEFLKXRACNJHOV-UHFFFAOYSA-N",
"smiles": "BrCCCBr"
},
"children": []
},
{
"id": "cmisc081u01xn5iddl2vtds5i",
"routeId": "cmisc081t01xh5iddsfgsz9qw",
"moleculeId": "mbju7wbdqzkxue3o1y1ycbis",
"parentId": "cmisc081u01xk5iddp3zwkl2b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060084680A1;0272;343389\",\"rsmi\":\"C[O:13][c:12]1[cH:11][c:10]2[c:16]([cH:15][cH:14]1)[C@H:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:8][CH2:9]2>CCS.ClCCl.[Al+3].Cl.Cl.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C@@H:7]1[CH2:8][CH2:9][c:10]2[cH:11][c:12]([OH:13])[cH:14][cH:15][c:16]21\"}",
"molecule": {
"id": "mbju7wbdqzkxue3o1y1ycbis",
"inchikey": "KCIMHLFQVFKWQS-JTQLQIEISA-N",
"smiles": "CCOC(=O)C[C@@H]1CCc2cc(O)ccc21"
},
"children": [
{
"id": "cmisc081v01xq5iddnu5leqzf",
"routeId": "cmisc081t01xh5iddsfgsz9qw",
"moleculeId": "jdrot2a29umgfjwxk7rej9be",
"parentId": "cmisc081u01xn5iddl2vtds5i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jdrot2a29umgfjwxk7rej9be",
"inchikey": "OBJUZSOKYJHLAB-NSHDSACASA-N",
"smiles": "CCOC(=O)C[C@@H]1CCc2cc(OC)ccc21"
},
"children": []
}
]
}
]
},
{
"id": "cmisc081u01xl5idde985oyye",
"routeId": "cmisc081t01xh5iddsfgsz9qw",
"moleculeId": "jp8ktp3flyh8xvbe1dvmst1j",
"parentId": "cmisc081u01xj5iddwgpilr12",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060084680A1;0497;343450\",\"rsmi\":\"O=[C:3]([CH2:2][CH3:1])[CH2:4]Br.[O:5]=[C:6]([c:7]1[cH:8][c:9]([O:10][CH3:11])[c:12]([OH:13])[cH:14][cH:15]1)[NH2:16]>C1COCCO1.Cc1ccccc1>[CH3:1][CH2:2][c:3]1[cH:4][o:5][c:6](-[c:7]2[cH:8][c:9]([O:10][CH3:11])[c:12]([OH:13])[cH:14][cH:15]2)[n:16]1\"}",
"molecule": {
"id": "jp8ktp3flyh8xvbe1dvmst1j",
"inchikey": "PKMMNSUQTUVRBO-UHFFFAOYSA-N",
"smiles": "CCc1coc(-c2ccc(O)c(OC)c2)n1"
},
"children": [
{
"id": "cmisc081u01xo5iddl6hiaqkf",
"routeId": "cmisc081t01xh5iddsfgsz9qw",
"moleculeId": "rxe1dftyxah1lfjdxgyqxuzg",
"parentId": "cmisc081u01xl5idde985oyye",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rxe1dftyxah1lfjdxgyqxuzg",
"inchikey": "CCXQVBSQUQCEEO-UHFFFAOYSA-N",
"smiles": "CCC(=O)CBr"
},
"children": []
},
{
"id": "cmisc081u01xp5idd371o4yra",
"routeId": "cmisc081t01xh5iddsfgsz9qw",
"moleculeId": "keuuhxk0obuw5vldqmwt82yu",
"parentId": "cmisc081u01xl5idde985oyye",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "keuuhxk0obuw5vldqmwt82yu",
"inchikey": "TZZAKSLHHIJRLL-UHFFFAOYSA-N",
"smiles": "COc1cc(C(N)=O)ccc1O"
},
"children": []
}
]
}
]
}
]
}
}