Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#CCN1CC[C@@H](Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1
InChiKey
UKFHAPFWRBCLTN-SECBINFHSA-N
Route Content Hash
a82721e30711f6432f073ee0fea3f8151fb5c8ddbc63f7cb4abd0d31f620d070
Route Signature
79bc97c383e7ce5ac5f6ed93f7999ccd6f1e40a124c173a2752359824a4ba8ec
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzub00p319ddxpszs8c6",
"signature": "79bc97c383e7ce5ac5f6ed93f7999ccd6f1e40a124c173a2752359824a4ba8ec",
"contentHash": "a82721e30711f6432f073ee0fea3f8151fb5c8ddbc63f7cb4abd0d31f620d070",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0ct700fva8ddfjdyiuya",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09454",
"moleculeId": "azqnrqi49iojsieak8ahygiy",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "azqnrqi49iojsieak8ahygiy",
"inchikey": "UKFHAPFWRBCLTN-SECBINFHSA-N",
"smiles": "N#CCN1CC[C@@H](Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzuc00p419ddone31mtn",
"routeId": "cmisbzzub00p319ddxpszs8c6",
"moleculeId": "azqnrqi49iojsieak8ahygiy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009687A1;3087;1817785\",\"rsmi\":\"Br[CH2:3][C:2]#[N:1].[NH:4]1[CH2:5][CH2:6][C@@H:7]([NH:8][c:9]2[c:10]([N+:11](=[O:12])[O-:13])[cH:14][c:15]([S:16]([NH2:17])(=[O:18])=[O:19])[cH:20][cH:21]2)[CH2:22]1>CN(C)C=O.O=C(O)O.[Na+].[Na+]>[N:1]#[C:2][CH2:3][N:4]1[CH2:5][CH2:6][C@@H:7]([NH:8][c:9]2[c:10]([N+:11](=[O:12])[O-:13])[cH:14][c:15]([S:16]([NH2:17])(=[O:18])=[O:19])[cH:20][cH:21]2)[CH2:22]1\"}",
"molecule": {
"id": "azqnrqi49iojsieak8ahygiy",
"inchikey": "UKFHAPFWRBCLTN-SECBINFHSA-N",
"smiles": "N#CCN1CC[C@@H](Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1"
},
"children": [
{
"id": "cmisbzzuc00p519ddhfgfacce",
"routeId": "cmisbzzub00p319ddxpszs8c6",
"moleculeId": "tfenkkatwbxqdt23b7jr23bb",
"parentId": "cmisbzzuc00p419ddone31mtn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tfenkkatwbxqdt23b7jr23bb",
"inchikey": "REXUYBKPWIPONM-UHFFFAOYSA-N",
"smiles": "N#CCBr"
},
"children": []
},
{
"id": "cmisbzzuc00p619dddp4f7ga4",
"routeId": "cmisbzzub00p319ddxpszs8c6",
"moleculeId": "j8yp6ptfvo85jcngkoxm48wk",
"parentId": "cmisbzzuc00p419ddone31mtn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009687A1;3086;1817784\",\"rsmi\":\"CC(C)(C)OC(=O)[N:16]1[CH2:15][CH2:14][C@@H:13]([NH:12][c:11]2[c:7]([N+:8](=[O:9])[O-:10])[cH:6][c:5]([S:2]([NH2:1])(=[O:3])=[O:4])[cH:19][cH:18]2)[CH2:17]1>ClCCl.O=C(O)C(F)(F)F>[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([N+:8](=[O:9])[O-:10])[c:11]([NH:12][C@@H:13]2[CH2:14][CH2:15][NH:16][CH2:17]2)[cH:18][cH:19]1\"}",
"molecule": {
"id": "j8yp6ptfvo85jcngkoxm48wk",
"inchikey": "GJECSOSCAGYWQW-SSDOTTSWSA-N",
"smiles": "NS(=O)(=O)c1ccc(N[C@@H]2CCNC2)c([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisbzzuc00p719ddlkc9ddae",
"routeId": "cmisbzzub00p319ddxpszs8c6",
"moleculeId": "i437baiico5k56c86s1czmlf",
"parentId": "cmisbzzuc00p619dddp4f7ga4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009687A1;3085;1817783\",\"rsmi\":\"F[c:13]1[c:14]([N+:15](=[O:16])[O-:17])[cH:18][c:19]([S:20]([NH2:21])(=[O:22])=[O:23])[cH:24][cH:25]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C@@H:11]([NH2:12])[CH2:26]1>C1CCOC1.CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C@@H:11]([NH:12][c:13]2[c:14]([N+:15](=[O:16])[O-:17])[cH:18][c:19]([S:20]([NH2:21])(=[O:22])=[O:23])[cH:24][cH:25]2)[CH2:26]1\"}",
"molecule": {
"id": "i437baiico5k56c86s1czmlf",
"inchikey": "QTWBCNWAAVXPLA-SNVBAGLBSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC[C@@H](Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1"
},
"children": [
{
"id": "cmisbzzuc00p819dde7mwwkyx",
"routeId": "cmisbzzub00p319ddxpszs8c6",
"moleculeId": "ddqog1hszoq6bs05021nioa1",
"parentId": "cmisbzzuc00p719ddlkc9ddae",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ddqog1hszoq6bs05021nioa1",
"inchikey": "CMIBWIAICVBURI-SSDOTTSWSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC[C@@H](N)C1"
},
"children": []
},
{
"id": "cmisbzzud00p919ddlhh4on1w",
"routeId": "cmisbzzub00p319ddxpszs8c6",
"moleculeId": "lrxmalc80zdfcu9yzzn1xl23",
"parentId": "cmisbzzuc00p719ddlkc9ddae",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lrxmalc80zdfcu9yzzn1xl23",
"inchikey": "FAYVDRRKPVJSPE-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1"
},
"children": []
}
]
}
]
}
]
}
}