Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)CN(Cc1cccc(Cl)c1C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1
InChiKey
JGFCGOMSABGRKF-UHFFFAOYSA-N
Route Content Hash
e6b9e5247ba595f57216f37684d9253fdfe21c7c18bcc32b9098086b9f94b489
Route Signature
bfb77dd225e0652f5f15ce45fdf31be9605e55a074fad3df354f58ae36e72626
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": "cmisc07lg009e5iddry9g6b6q",
"signature": "bfb77dd225e0652f5f15ce45fdf31be9605e55a074fad3df354f58ae36e72626",
"contentHash": "e6b9e5247ba595f57216f37684d9253fdfe21c7c18bcc32b9098086b9f94b489",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07lg009d5idd006ad4i3",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07036",
"moleculeId": "fvgwveviwg2t1cv2d0hv4a78",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "fvgwveviwg2t1cv2d0hv4a78",
"inchikey": "JGFCGOMSABGRKF-UHFFFAOYSA-N",
"smiles": "CC(C)CN(Cc1cccc(Cl)c1C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07lh009f5iddcnd6qc5e",
"routeId": "cmisc07lg009e5iddry9g6b6q",
"moleculeId": "fvgwveviwg2t1cv2d0hv4a78",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060079554A1;0690;340526\",\"rsmi\":\"Br[CH2:6][c:7]1[c:8]([C:9]([F:10])([F:11])[F:12])[c:13]([Cl:14])[cH:15][cH:16][cH:17]1.[CH3:1][CH:2]([CH3:3])[CH2:4][NH:5][CH:18]1[CH2:19][CH2:20][N:21]([C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[CH2:29][CH2:30]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH:2]([CH3:3])[CH2:4][N:5]([CH2:6][c:7]1[c:8]([C:9]([F:10])([F:11])[F:12])[c:13]([Cl:14])[cH:15][cH:16][cH:17]1)[CH:18]1[CH2:19][CH2:20][N:21]([C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[CH2:29][CH2:30]1\"}",
"molecule": {
"id": "fvgwveviwg2t1cv2d0hv4a78",
"inchikey": "JGFCGOMSABGRKF-UHFFFAOYSA-N",
"smiles": "CC(C)CN(Cc1cccc(Cl)c1C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1"
},
"children": [
{
"id": "cmisc07lh009g5iddmrssaszi",
"routeId": "cmisc07lg009e5iddry9g6b6q",
"moleculeId": "okpfvwnww3whtr7fecqjpq52",
"parentId": "cmisc07lh009f5iddcnd6qc5e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060079554A1;0342;340493\",\"rsmi\":\"O=[C:6]1[CH2:7][CH2:8][N:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[CH2:17][CH2:18]1.[CH3:1][CH:2]([CH3:3])[CH2:4][NH2:5]>CCO.[H][H].[Pd]>[CH3:1][CH:2]([CH3:3])[CH2:4][NH:5][CH:6]1[CH2:7][CH2:8][N:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[CH2:17][CH2:18]1\"}",
"molecule": {
"id": "okpfvwnww3whtr7fecqjpq52",
"inchikey": "XTHUDKQRZVVDNY-UHFFFAOYSA-N",
"smiles": "CC(C)CNC1CCN(C(=O)OC(C)(C)C)CC1"
},
"children": [
{
"id": "cmisc07lh009i5iddvxou294c",
"routeId": "cmisc07lg009e5iddry9g6b6q",
"moleculeId": "tg4wct363kt2a9sqmp9ecixu",
"parentId": "cmisc07lh009g5iddmrssaszi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tg4wct363kt2a9sqmp9ecixu",
"inchikey": "ROUYFJUVMYHXFJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(=O)CC1"
},
"children": []
},
{
"id": "cmisc07li009j5idd03jajdh2",
"routeId": "cmisc07lg009e5iddry9g6b6q",
"moleculeId": "ler9qk53ocwco7wrz7845ks5",
"parentId": "cmisc07lh009g5iddmrssaszi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ler9qk53ocwco7wrz7845ks5",
"inchikey": "KDSNLYIMUZNERS-UHFFFAOYSA-N",
"smiles": "CC(C)CN"
},
"children": []
}
]
},
{
"id": "cmisc07lh009h5iddxlazaujf",
"routeId": "cmisc07lg009e5iddry9g6b6q",
"moleculeId": "o39jv9i4acxq8nqozg5bbn2x",
"parentId": "cmisc07lh009f5iddcnd6qc5e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060079554A1;0689;340525\",\"rsmi\":\"O=C1CCC(=O)N1[Br:8].[F:1][C:2]([F:3])([F:4])[c:5]1[c:6]([CH3:7])[cH:9][cH:10][cH:11][c:12]1[Cl:13]>ClC(Cl)(Cl)Cl.ClCCl.O.O=C(OOC(=O)c1ccccc1)c1ccccc1>[F:1][C:2]([F:3])([F:4])[c:5]1[c:6]([CH2:7][Br:8])[cH:9][cH:10][cH:11][c:12]1[Cl:13]\"}",
"molecule": {
"id": "o39jv9i4acxq8nqozg5bbn2x",
"inchikey": "UOAPQLRYIMMXGT-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1c(Cl)cccc1CBr"
},
"children": [
{
"id": "cmisc07li009k5idd0a1tq6w9",
"routeId": "cmisc07lg009e5iddry9g6b6q",
"moleculeId": "v31chmvswbg1esqouad9s7oy",
"parentId": "cmisc07lh009h5iddxlazaujf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v31chmvswbg1esqouad9s7oy",
"inchikey": "DRFZWZZCMLHZDO-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Cl)c1C(F)(F)F"
},
"children": []
},
{
"id": "cmisc07li009l5idd295jqj0l",
"routeId": "cmisc07lg009e5iddry9g6b6q",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc07lh009h5iddxlazaujf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
}
}