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
d6aeed786f4fc9857b52b6e4c574ae19e581ecae839d29ae5940f978fe546eb7
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_8fa7518ae05f0447348f299b",
"signature": "d6aeed786f4fc9857b52b6e4c574ae19e581ecae839d29ae5940f978fe546eb7",
"contentHash": "95ae2f2ee494fe0e771bed7d07dd57cbd4dc8a58c7cba8bc4de2e623d1ae29ed",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_fe075c550c93610a4db230bf",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06171",
"moleculeId": "sa_4c98b142b07fa6409ee74cd6",
"smiles": "CCN1CCN(c2nccn2S(=O)(=O)N(C)C)CC1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_4c98b142b07fa6409ee74cd6",
"inchikey": "QVBYHLUZPXBDOK-UHFFFAOYSA-N",
"smiles": "CCN1CCN(c2nccn2S(=O)(=O)N(C)C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15861",
"routeId": "sa_8fa7518ae05f0447348f299b",
"moleculeId": "sa_4c98b142b07fa6409ee74cd6",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_4c98b142b07fa6409ee74cd6",
"inchikey": "QVBYHLUZPXBDOK-UHFFFAOYSA-N",
"smiles": "CCN1CCN(c2nccn2S(=O)(=O)N(C)C)CC1"
},
"smiles": "CCN1CCN(c2nccn2S(=O)(=O)N(C)C)CC1",
"reactionStepId": "sa_e8114258f45564a92f158e60",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_e8114258f45564a92f158e60",
"reactionHash": "f69f4f7c6baa4ff2c364c684318d6579f3599b4b0cd5b45ae2bf39b0968b9ae3"
},
"children": [
{
"id": "15862",
"routeId": "sa_8fa7518ae05f0447348f299b",
"moleculeId": "sa_ba4021c610c673105b10b53d",
"parentId": "15861",
"isLeaf": true,
"molecule": {
"id": "sa_ba4021c610c673105b10b53d",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"smiles": "CCI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15863",
"routeId": "sa_8fa7518ae05f0447348f299b",
"moleculeId": "sa_5f5631caaba7c7eed57980b4",
"parentId": "15861",
"isLeaf": false,
"molecule": {
"id": "sa_5f5631caaba7c7eed57980b4",
"inchikey": "VPFVQGYBGXIVHN-UHFFFAOYSA-N",
"smiles": "CN(C)S(=O)(=O)n1ccnc1N1CCNCC1"
},
"smiles": "CN(C)S(=O)(=O)n1ccnc1N1CCNCC1",
"reactionStepId": "sa_b84884c6921ac959deb23db7",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_b84884c6921ac959deb23db7",
"reactionHash": "1fce7408a1bbd6fb4a758e635ba885bd6a3c2553120c70301516d05e3f5fc8c2"
},
"children": [
{
"id": "15864",
"routeId": "sa_8fa7518ae05f0447348f299b",
"moleculeId": "sa_330bd414c5d4211e41bcaa1a",
"parentId": "15863",
"isLeaf": true,
"molecule": {
"id": "sa_330bd414c5d4211e41bcaa1a",
"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
"smiles": "C1CNCCN1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15865",
"routeId": "sa_8fa7518ae05f0447348f299b",
"moleculeId": "sa_76b50aff01b34b3028a64a18",
"parentId": "15863",
"isLeaf": true,
"molecule": {
"id": "sa_76b50aff01b34b3028a64a18",
"inchikey": "QYGFNFMJWUKARC-UHFFFAOYSA-N",
"smiles": "CN(C)S(=O)(=O)n1ccnc1Br"
},
"smiles": "CN(C)S(=O)(=O)n1ccnc1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}