Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN1CCN(c2nccn2S(=O)(=O)N(C)C)CC1
InChiKey
QVBYHLUZPXBDOK-UHFFFAOYSA-N
Route Signature
d442e70d4173920057ac54160f9c99442e78849efedc48a80e17bfef0936cd3e
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09yy00c67qddw7rqiq42",
"signature": "d442e70d4173920057ac54160f9c99442e78849efedc48a80e17bfef0936cd3e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09yy00c57qddbqq2ia8h",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06171",
"moleculeId": "p4k4u9ybd7nv0fxxl9q6jjgy",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "p4k4u9ybd7nv0fxxl9q6jjgy",
"inchikey": "QVBYHLUZPXBDOK-UHFFFAOYSA-N",
"smiles": "CCN1CCN(c2nccn2S(=O)(=O)N(C)C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09yz00c77qddmnqpc5an",
"routeId": "cmisc09yy00c67qddw7rqiq42",
"moleculeId": "p4k4u9ybd7nv0fxxl9q6jjgy",
"parentId": null,
"reactionStepId": "fzuqz9n746m5zbucf0p2g82f",
"isLeaf": false,
"molecule": {
"id": "p4k4u9ybd7nv0fxxl9q6jjgy",
"inchikey": "QVBYHLUZPXBDOK-UHFFFAOYSA-N",
"smiles": "CCN1CCN(c2nccn2S(=O)(=O)N(C)C)CC1"
},
"reactionStep": {
"id": "fzuqz9n746m5zbucf0p2g82f",
"reactionHash": "f69f4f7c6baa4ff2c364c684318d6579f3599b4b0cd5b45ae2bf39b0968b9ae3",
"template": null,
"metadata": "{\"ID\":\"US20140205537A1;0912;1552872\",\"rsmi\":\"I[CH2:2][CH3:1].[NH:3]1[CH2:4][CH2:5][N:6]([c:7]2[n:8][cH:9][cH:10][n:11]2[S:12](=[O:13])(=[O:14])[N:15]([CH3:16])[CH3:17])[CH2:18][CH2:19]1>CN(C)C=O.O.[HH].[Na+]>[CH3:1][CH2:2][N:3]1[CH2:4][CH2:5][N:6]([c:7]2[n:8][cH:9][cH:10][n:11]2[S:12](=[O:13])(=[O:14])[N:15]([CH3:16])[CH3:17])[CH2:18][CH2:19]1\"}"
},
"children": [
{
"id": "cmisc09yz00c87qddefi6v5jd",
"routeId": "cmisc09yy00c67qddw7rqiq42",
"moleculeId": "cvxk5awy9cqfvyf8h37ho2c0",
"parentId": "cmisc09yz00c77qddmnqpc5an",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "cvxk5awy9cqfvyf8h37ho2c0",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09yz00c97qddwb0vrqqo",
"routeId": "cmisc09yy00c67qddw7rqiq42",
"moleculeId": "mvwdlw9soh0hfnzvbkm8hj1h",
"parentId": "cmisc09yz00c77qddmnqpc5an",
"reactionStepId": "l708lnrcu41qq0mebtslqi4o",
"isLeaf": false,
"molecule": {
"id": "mvwdlw9soh0hfnzvbkm8hj1h",
"inchikey": "VPFVQGYBGXIVHN-UHFFFAOYSA-N",
"smiles": "CN(C)S(=O)(=O)n1ccnc1N1CCNCC1"
},
"reactionStep": {
"id": "l708lnrcu41qq0mebtslqi4o",
"reactionHash": "1fce7408a1bbd6fb4a758e635ba885bd6a3c2553120c70301516d05e3f5fc8c2",
"template": null,
"metadata": "{\"ID\":\"US20140205537A1;0911;1552871\",\"rsmi\":\"Br[c:11]1[n:7]([S:4]([N:2]([CH3:1])[CH3:3])(=[O:5])=[O:6])[cH:8][cH:9][n:10]1.[NH:12]1[CH2:13][CH2:14][NH:15][CH2:16][CH2:17]1>C1COCCO1>[CH3:1][N:2]([CH3:3])[S:4](=[O:5])(=[O:6])[n:7]1[cH:8][cH:9][n:10][c:11]1[N:12]1[CH2:13][CH2:14][NH:15][CH2:16][CH2:17]1\"}"
},
"children": [
{
"id": "cmisc09yz00ca7qddj3psc5ol",
"routeId": "cmisc09yy00c67qddw7rqiq42",
"moleculeId": "bdrn9sc0m79r24owe28sdsu4",
"parentId": "cmisc09yz00c97qddwb0vrqqo",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bdrn9sc0m79r24owe28sdsu4",
"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09yz00cb7qddkbtlaxf6",
"routeId": "cmisc09yy00c67qddw7rqiq42",
"moleculeId": "r76kojex76zurl2ed9t3q01x",
"parentId": "cmisc09yz00c97qddwb0vrqqo",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "r76kojex76zurl2ed9t3q01x",
"inchikey": "QYGFNFMJWUKARC-UHFFFAOYSA-N",
"smiles": "CN(C)S(=O)(=O)n1ccnc1Br"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}