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 Signature
28a3faf347d9758b653ea453b5208fc97599425c7b5e3f4f7eb9a220dd06f72d
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0for0071boddsw9189fe",
"signature": "97e0e18ecd34580ac1ebb9f9a7ef0e83727ffa3341caff44fc968be858befc11",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0foq006yboddltx0ijqx",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"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": 2
},
"rootNode": {
"id": "cmisc0for0072boddi8k6fjvt",
"routeId": "cmisc0for0071boddsw9189fe",
"moleculeId": "rnez91gyvshfbaqthkvl8osf",
"parentId": null,
"reactionStepId": "x5n4ituhxehz1pzxhpg2brnk",
"isLeaf": false,
"molecule": {
"id": "rnez91gyvshfbaqthkvl8osf",
"inchikey": "RSELNYOMPNDGRM-UHFFFAOYSA-N",
"smiles": "CCCCCCCCC1CC1C(=O)NCCCCNC(=N)N"
},
"reactionStep": {
"id": "x5n4ituhxehz1pzxhpg2brnk",
"reactionHash": "afc8fe438cc4de8b5c1ce3e182f7cb9d54d93cf8e5fb63b19d9a00a158dd44b0",
"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]\"}"
},
"children": [
{
"id": "cmisc0for0073boddlmk3rxbm",
"routeId": "cmisc0for0071boddsw9189fe",
"moleculeId": "vk2ao1z3s5dauficfcpyd87o",
"parentId": "cmisc0for0072boddi8k6fjvt",
"reactionStepId": "m6yyd6h5ee1qafxwx7timnkc",
"isLeaf": false,
"molecule": {
"id": "vk2ao1z3s5dauficfcpyd87o",
"inchikey": "WQXIVNPZOOUNQD-UHFFFAOYSA-N",
"smiles": "CCCCCCCCC1CC1C(=O)Cl"
},
"reactionStep": {
"id": "m6yyd6h5ee1qafxwx7timnkc",
"reactionHash": "9d3b3381d782104432f556eaabe1bcf12f6c1dd354d57e472387775e5987203e",
"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]\"}"
},
"children": [
{
"id": "cmisc0fos0075boddvp3o3a8n",
"routeId": "cmisc0for0071boddsw9189fe",
"moleculeId": "gn27dly50khhsybuby1j7iov",
"parentId": "cmisc0for0073boddlmk3rxbm",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gn27dly50khhsybuby1j7iov",
"inchikey": "FLZRNGWKTVAXBN-UHFFFAOYSA-N",
"smiles": "CCCCCCCCC1CC1C(=O)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fos0076boddqgkujfe7",
"routeId": "cmisc0for0071boddsw9189fe",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0for0073boddlmk3rxbm",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0for0074boddh3thevsu",
"routeId": "cmisc0for0071boddsw9189fe",
"moleculeId": "utpmxqzuv63rnadar2owzavs",
"parentId": "cmisc0for0072boddi8k6fjvt",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "utpmxqzuv63rnadar2owzavs",
"inchikey": "QYPPJABKJHAVHS-UHFFFAOYSA-N",
"smiles": "NCCCCN=C(N)N"
},
"reactionStep": null,
"children": []
}
]
}
}