Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCNC(=O)C1CCCN(C(=O)Cc2cccs2)C1
InChiKey
DQFNJHLROMXOMP-UHFFFAOYSA-N
Route Signature
376291c949750cf19628c839ab41efc7375e84a86045d11439fd3c469e74caca
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6144e338f966e3e72e8bc9cc",
"signature": "376291c949750cf19628c839ab41efc7375e84a86045d11439fd3c469e74caca",
"contentHash": "2691858af0f663ce0c89e16747bf75070910e78a926b8c66c31a0af7ba23d220",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_26b94202382417f69c1e48f4",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06686",
"moleculeId": "sa_30e1d8045af6b3f8eb44b2e4",
"smiles": "CCNC(=O)C1CCCN(C(=O)Cc2cccs2)C1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_30e1d8045af6b3f8eb44b2e4",
"inchikey": "DQFNJHLROMXOMP-UHFFFAOYSA-N",
"smiles": "CCNC(=O)C1CCCN(C(=O)Cc2cccs2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8078",
"routeId": "sa_6144e338f966e3e72e8bc9cc",
"moleculeId": "sa_30e1d8045af6b3f8eb44b2e4",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_30e1d8045af6b3f8eb44b2e4",
"inchikey": "DQFNJHLROMXOMP-UHFFFAOYSA-N",
"smiles": "CCNC(=O)C1CCCN(C(=O)Cc2cccs2)C1"
},
"smiles": "CCNC(=O)C1CCCN(C(=O)Cc2cccs2)C1",
"reactionStepId": "sa_6a49b24a3f8419d6122d7492",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06664271B1;;630625\",\"rsmi\":\"Cl[C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][N:10]([C:11](=[O:12])[CH2:13][c:14]2[cH:15][cH:16][cH:17][s:18]2)[CH2:19]1.[CH3:1][CH2:2][NH2:3]>CCN(C(C)C)C(C)C.CCOC(=O)C1CCCN(C(=O)c2ccccc2)C1.Cl>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][N:10]([C:11](=[O:12])[CH2:13][c:14]2[cH:15][cH:16][cH:17][s:18]2)[CH2:19]1\"},\"mapped_reaction_smiles\":\"Cl[C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][N:10]([C:11](=[O:12])[CH2:13][c:14]2[cH:15][cH:16][cH:17][s:18]2)[CH2:19]1.[CH3:1][CH2:2][NH2:3]>CCN(C(C)C)C(C)C.CCOC(=O)C1CCCN(C(=O)c2ccccc2)C1.Cl>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][N:10]([C:11](=[O:12])[CH2:13][c:14]2[cH:15][cH:16][cH:17][s:18]2)[CH2:19]1\"}",
"reactionStep": {
"id": "sa_6a49b24a3f8419d6122d7492",
"reactionHash": "ce1b035c3eed0e71bc296e54ec79ac9ca353aa6434661144fe508b4361883754"
},
"children": [
{
"id": "8079",
"routeId": "sa_6144e338f966e3e72e8bc9cc",
"moleculeId": "sa_f61b875766a711c64c3ff2af",
"parentId": "8078",
"isLeaf": false,
"molecule": {
"id": "sa_f61b875766a711c64c3ff2af",
"inchikey": "GJUSJIGQRDFLMS-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C1CCCN(C(=O)Cc2cccs2)C1"
},
"smiles": "O=C(Cl)C1CCCN(C(=O)Cc2cccs2)C1",
"reactionStepId": "sa_3845ec7f1e4a1cfb854a3969",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06664271B1;;630624\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[CH:4]1[CH2:5][CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][c:12]2[cH:13][cH:14][cH:15][s:16]2)[CH2:17]1>ClCCl>[O:1]=[C:2]([Cl:3])[CH:4]1[CH2:5][CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][c:12]2[cH:13][cH:14][cH:15][s:16]2)[CH2:17]1\"},\"mapped_reaction_smiles\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[CH:4]1[CH2:5][CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][c:12]2[cH:13][cH:14][cH:15][s:16]2)[CH2:17]1>ClCCl>[O:1]=[C:2]([Cl:3])[CH:4]1[CH2:5][CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][c:12]2[cH:13][cH:14][cH:15][s:16]2)[CH2:17]1\"}",
"reactionStep": {
"id": "sa_3845ec7f1e4a1cfb854a3969",
"reactionHash": "1e76449bc7a6e50b09bab9eef6d8de2be487671ba1de4ef93c56a8f721b3ca7d"
},
"children": [
{
"id": "8080",
"routeId": "sa_6144e338f966e3e72e8bc9cc",
"moleculeId": "sa_cd67ce42f230ef1a4063353c",
"parentId": "8079",
"isLeaf": true,
"molecule": {
"id": "sa_cd67ce42f230ef1a4063353c",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"smiles": "O=S(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8081",
"routeId": "sa_6144e338f966e3e72e8bc9cc",
"moleculeId": "sa_27582759a2ffc636d124f3f5",
"parentId": "8079",
"isLeaf": false,
"molecule": {
"id": "sa_27582759a2ffc636d124f3f5",
"inchikey": "OHKMRQGBHSMNBE-UHFFFAOYSA-N",
"smiles": "O=C(O)C1CCCN(C(=O)Cc2cccs2)C1"
},
"smiles": "O=C(O)C1CCCN(C(=O)Cc2cccs2)C1",
"reactionStepId": "sa_fb1fbfc0e1d0f6960853beeb",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06664271B1;;630621\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH:4]1[CH2:5][CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][c:12]2[cH:13][cH:14][cH:15][s:16]2)[CH2:17]1>CCO.Cl.[Na+].O>[O:1]=[C:2]([OH:3])[CH:4]1[CH2:5][CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][c:12]2[cH:13][cH:14][cH:15][s:16]2)[CH2:17]1\"},\"mapped_reaction_smiles\":\"CC[O:3][C:2](=[O:1])[CH:4]1[CH2:5][CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][c:12]2[cH:13][cH:14][cH:15][s:16]2)[CH2:17]1>CCO.Cl.[Na+].O>[O:1]=[C:2]([OH:3])[CH:4]1[CH2:5][CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][c:12]2[cH:13][cH:14][cH:15][s:16]2)[CH2:17]1\"}",
"reactionStep": {
"id": "sa_fb1fbfc0e1d0f6960853beeb",
"reactionHash": "cd75aa3c27f176f2fc831701d6469e0801f71d810966e283988b6328ad21d30a"
},
"children": [
{
"id": "8082",
"routeId": "sa_6144e338f966e3e72e8bc9cc",
"moleculeId": "sa_eac4036bd3e334e5905f0fa2",
"parentId": "8081",
"isLeaf": false,
"molecule": {
"id": "sa_eac4036bd3e334e5905f0fa2",
"inchikey": "NWYHIRYENVSJSF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCCN(C(=O)Cc2cccs2)C1"
},
"smiles": "CCOC(=O)C1CCCN(C(=O)Cc2cccs2)C1",
"reactionStepId": "sa_95a331a95dba3550f71eb60f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06664271B1;;630614\",\"rsmi\":\"Cl[C:11](=[O:12])[CH2:13][c:14]1[cH:15][cH:16][cH:17][s:18]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][NH:10][CH2:19]1>CCOC(=O)C1CCCN(C(=O)c2ccccc2)C1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][N:10]([C:11](=[O:12])[CH2:13][c:14]2[cH:15][cH:16][cH:17][s:18]2)[CH2:19]1\"},\"mapped_reaction_smiles\":\"Cl[C:11](=[O:12])[CH2:13][c:14]1[cH:15][cH:16][cH:17][s:18]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][NH:10][CH2:19]1>CCOC(=O)C1CCCN(C(=O)c2ccccc2)C1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][N:10]([C:11](=[O:12])[CH2:13][c:14]2[cH:15][cH:16][cH:17][s:18]2)[CH2:19]1\"}",
"reactionStep": {
"id": "sa_95a331a95dba3550f71eb60f",
"reactionHash": "45af75b16761a3033fae14eb3d7c041786f647c8bccb9e17eab6f0f72a87349d"
},
"children": [
{
"id": "8083",
"routeId": "sa_6144e338f966e3e72e8bc9cc",
"moleculeId": "sa_22a655c5c554c87dbd05bf2d",
"parentId": "8082",
"isLeaf": true,
"molecule": {
"id": "sa_22a655c5c554c87dbd05bf2d",
"inchikey": "AJYXPNIENRLELY-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Cc1cccs1"
},
"smiles": "O=C(Cl)Cc1cccs1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8084",
"routeId": "sa_6144e338f966e3e72e8bc9cc",
"moleculeId": "sa_3170f17d1d05c640a6d6c814",
"parentId": "8082",
"isLeaf": true,
"molecule": {
"id": "sa_3170f17d1d05c640a6d6c814",
"inchikey": "XIWBSOUNZWSFKU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCCNC1"
},
"smiles": "CCOC(=O)C1CCCNC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "8085",
"routeId": "sa_6144e338f966e3e72e8bc9cc",
"moleculeId": "sa_89fd0a98f6b54999b99c6e8f",
"parentId": "8078",
"isLeaf": true,
"molecule": {
"id": "sa_89fd0a98f6b54999b99c6e8f",
"inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N",
"smiles": "CCN"
},
"smiles": "CCN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}