Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCCCC1CC1C(=O)NCCCCNC(=N)N
InChiKey
RSELNYOMPNDGRM-UHFFFAOYSA-N
Route Content Hash
571ab7b288aacbccda4aabfa61b6dfd9f6f2f60a244a3925594907ca0f73f5f3
Route Signature
28a3faf347d9758b653ea453b5208fc97599425c7b5e3f4f7eb9a220dd06f72d
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": "cmisbzwps0060zfddvw25s5za",
"signature": "28a3faf347d9758b653ea453b5208fc97599425c7b5e3f4f7eb9a220dd06f72d",
"contentHash": "571ab7b288aacbccda4aabfa61b6dfd9f6f2f60a244a3925594907ca0f73f5f3",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwpr005zzfddetb6obty",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-06430",
"moleculeId": "rnez91gyvshfbaqthkvl8osf",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "rnez91gyvshfbaqthkvl8osf",
"inchikey": "RSELNYOMPNDGRM-UHFFFAOYSA-N",
"smiles": "CCCCCCCCC1CC1C(=O)NCCCCNC(=N)N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwps0061zfddnq5cbsyu",
"routeId": "cmisbzwps0060zfddvw25s5za",
"moleculeId": "rnez91gyvshfbaqthkvl8osf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04762949;;178343\",\"rsmi\":\"Cl[C:12]([CH:11]1[CH:9]([CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[CH2:10]1)=[O:13].[NH2:14][CH2:15][CH2:16][CH2:17][CH2:18][NH:19][C:20](=[NH:21])[NH2:22]>c1ccncc1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH:9]1[CH2:10][CH:11]1[C:12](=[O:13])[NH:14][CH2:15][CH2:16][CH2:17][CH2:18][NH:19][C:20](=[NH:21])[NH2:22]\"}",
"molecule": {
"id": "rnez91gyvshfbaqthkvl8osf",
"inchikey": "RSELNYOMPNDGRM-UHFFFAOYSA-N",
"smiles": "CCCCCCCCC1CC1C(=O)NCCCCNC(=N)N"
},
"children": [
{
"id": "cmisbzwps0062zfdd6zs65tvm",
"routeId": "cmisbzwps0060zfddvw25s5za",
"moleculeId": "vk2ao1z3s5dauficfcpyd87o",
"parentId": "cmisbzwps0061zfddnq5cbsyu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04762949;;178341\",\"rsmi\":\"O=S(Cl)[Cl:14].O[C:12]([CH:11]1[CH:9]([CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[CH2:10]1)=[O:13]>C=CCCCCCCCC.CCOC(=O)C=[N+]=[N-].O=S(=O)(O)O.[Cu+2]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH:9]1[CH2:10][CH:11]1[C:12](=[O:13])[Cl:14]\"}",
"molecule": {
"id": "vk2ao1z3s5dauficfcpyd87o",
"inchikey": "WQXIVNPZOOUNQD-UHFFFAOYSA-N",
"smiles": "CCCCCCCCC1CC1C(=O)Cl"
},
"children": [
{
"id": "cmisbzwps0064zfddmethdgcr",
"routeId": "cmisbzwps0060zfddvw25s5za",
"moleculeId": "gn27dly50khhsybuby1j7iov",
"parentId": "cmisbzwps0062zfdd6zs65tvm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gn27dly50khhsybuby1j7iov",
"inchikey": "FLZRNGWKTVAXBN-UHFFFAOYSA-N",
"smiles": "CCCCCCCCC1CC1C(=O)O"
},
"children": []
},
{
"id": "cmisbzwpt0065zfddcvq8o5hh",
"routeId": "cmisbzwps0060zfddvw25s5za",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisbzwps0062zfdd6zs65tvm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisbzwps0063zfddahqwcl7x",
"routeId": "cmisbzwps0060zfddvw25s5za",
"moleculeId": "utpmxqzuv63rnadar2owzavs",
"parentId": "cmisbzwps0061zfddnq5cbsyu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04762949;;178342\",\"rsmi\":\"CS[C:2](=[NH:1])[NH2:3].[NH2:4][CH2:5][CH2:6][CH2:7][CH2:8][NH2:9]>O.O=S(=O)(O)O>[NH:1]=[C:2]([NH2:3])[NH:4][CH2:5][CH2:6][CH2:7][CH2:8][NH2:9]\"}",
"molecule": {
"id": "utpmxqzuv63rnadar2owzavs",
"inchikey": "QYPPJABKJHAVHS-UHFFFAOYSA-N",
"smiles": "NCCCCN=C(N)N"
},
"children": [
{
"id": "cmisbzwpt0066zfdddy4b721v",
"routeId": "cmisbzwps0060zfddvw25s5za",
"moleculeId": "oqtgr60itpvmj5v3w86bhgkf",
"parentId": "cmisbzwps0063zfddahqwcl7x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oqtgr60itpvmj5v3w86bhgkf",
"inchikey": "SDDKIZNHOCEXTF-UHFFFAOYSA-N",
"smiles": "CSC(=N)N"
},
"children": []
},
{
"id": "cmisbzwpt0067zfddypx4tqvg",
"routeId": "cmisbzwps0060zfddvw25s5za",
"moleculeId": "u7ts35wyt7d8dimrc8cp9xk9",
"parentId": "cmisbzwps0063zfddahqwcl7x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u7ts35wyt7d8dimrc8cp9xk9",
"inchikey": "KIDHWZJUCRJVML-UHFFFAOYSA-N",
"smiles": "NCCCCN"
},
"children": []
}
]
}
]
}
}