Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(c1ccccc1)C1(N2CCCC2)CCCC1
InChiKey
UFQGPTLNANEXNU-UHFFFAOYSA-N
Route Signature
07b79827659b6457c055370eb409d2eec3e7ee0d2986d109816ac4d650787b0d
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_fc643e1dbc6addbce804be7e",
"signature": "07b79827659b6457c055370eb409d2eec3e7ee0d2986d109816ac4d650787b0d",
"contentHash": "935bcdb868d1316143e0a558f1c6e383d9f7eb7a90a8d401301525be7be8347d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_379f1ddc3847296e36cf0d97",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06150",
"moleculeId": "sa_d5a3d78703d0ab0f4df18cc6",
"smiles": "NC(c1ccccc1)C1(N2CCCC2)CCCC1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d5a3d78703d0ab0f4df18cc6",
"inchikey": "UFQGPTLNANEXNU-UHFFFAOYSA-N",
"smiles": "NC(c1ccccc1)C1(N2CCCC2)CCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15855",
"routeId": "sa_fc643e1dbc6addbce804be7e",
"moleculeId": "sa_d5a3d78703d0ab0f4df18cc6",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d5a3d78703d0ab0f4df18cc6",
"inchikey": "UFQGPTLNANEXNU-UHFFFAOYSA-N",
"smiles": "NC(c1ccccc1)C1(N2CCCC2)CCCC1"
},
"smiles": "NC(c1ccccc1)C1(N2CCCC2)CCCC1",
"reactionStepId": "sa_4842bd4ec015e65310f83a41",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080287547A1;0192;635359\",\"rsmi\":\"CN(C)C1(C(N)[c:3]2[cH:4][cH:5][cH:6][cH:7][cH:8]2)CCCC1.[N:1]#[C:2][C:9]1([N:10]2[CH2:11][CH2:12][CH2:13][CH2:14]2)[CH2:15][CH2:16][CH2:17][CH2:18]1>C1CCOC1.CCCCOCCCC.CO.B.[Li]c1ccccc1.[Na+]>[NH2:1][CH:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[C:9]1([N:10]2[CH2:11][CH2:12][CH2:13][CH2:14]2)[CH2:15][CH2:16][CH2:17][CH2:18]1\"},\"mapped_reaction_smiles\":\"CN(C)C1(C(N)[c:3]2[cH:4][cH:5][cH:6][cH:7][cH:8]2)CCCC1.[N:1]#[C:2][C:9]1([N:10]2[CH2:11][CH2:12][CH2:13][CH2:14]2)[CH2:15][CH2:16][CH2:17][CH2:18]1>C1CCOC1.CCCCOCCCC.CO.B.[Li]c1ccccc1.[Na+]>[NH2:1][CH:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[C:9]1([N:10]2[CH2:11][CH2:12][CH2:13][CH2:14]2)[CH2:15][CH2:16][CH2:17][CH2:18]1\"}",
"reactionStep": {
"id": "sa_4842bd4ec015e65310f83a41",
"reactionHash": "1b76e5687988ba5c91b66559493089e6b62aac42ee6a3e33d1a1ef0104dfa121"
},
"children": [
{
"id": "15856",
"routeId": "sa_fc643e1dbc6addbce804be7e",
"moleculeId": "sa_351791b45efd6dd504b3c5eb",
"parentId": "15855",
"isLeaf": false,
"molecule": {
"id": "sa_351791b45efd6dd504b3c5eb",
"inchikey": "IMHJQDPMRXKEFF-UHFFFAOYSA-N",
"smiles": "N#CC1(N2CCCC2)CCCC1"
},
"smiles": "N#CC1(N2CCCC2)CCCC1",
"reactionStepId": "sa_aa75ba657b701a9c882e882b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080287547A1;0190;635358\",\"rsmi\":\"O=[C:3]1[CH2:9][CH2:10][CH2:11][CH2:12]1.[N:1]#[CH:2].[NH:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1>CC(C)(C#N)N1CCCC1.O.[K+]>[N:1]#[C:2][C:3]1([N:4]2[CH2:5][CH2:6][CH2:7][CH2:8]2)[CH2:9][CH2:10][CH2:11][CH2:12]1\"},\"mapped_reaction_smiles\":\"O=[C:3]1[CH2:9][CH2:10][CH2:11][CH2:12]1.[N:1]#[CH:2].[NH:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1>CC(C)(C#N)N1CCCC1.O.[K+]>[N:1]#[C:2][C:3]1([N:4]2[CH2:5][CH2:6][CH2:7][CH2:8]2)[CH2:9][CH2:10][CH2:11][CH2:12]1\"}",
"reactionStep": {
"id": "sa_aa75ba657b701a9c882e882b",
"reactionHash": "0ec20c621515f4daf64ca9e65ca6a2d00963b129a79b6aaa632cd482880cdb38"
},
"children": [
{
"id": "15857",
"routeId": "sa_fc643e1dbc6addbce804be7e",
"moleculeId": "sa_b6c4dafa64c125ab96319a50",
"parentId": "15856",
"isLeaf": true,
"molecule": {
"id": "sa_b6c4dafa64c125ab96319a50",
"inchikey": "BGTOWKSIORTVQH-UHFFFAOYSA-N",
"smiles": "O=C1CCCC1"
},
"smiles": "O=C1CCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15858",
"routeId": "sa_fc643e1dbc6addbce804be7e",
"moleculeId": "sa_5995aff3aeff665a1f3e984d",
"parentId": "15856",
"isLeaf": true,
"molecule": {
"id": "sa_5995aff3aeff665a1f3e984d",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"smiles": "C#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15859",
"routeId": "sa_fc643e1dbc6addbce804be7e",
"moleculeId": "sa_62377f86fd21f04e8ff496ef",
"parentId": "15856",
"isLeaf": true,
"molecule": {
"id": "sa_62377f86fd21f04e8ff496ef",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"smiles": "C1CCNC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15860",
"routeId": "sa_fc643e1dbc6addbce804be7e",
"moleculeId": "sa_e4b51c28b7ac646d44962e4b",
"parentId": "15855",
"isLeaf": true,
"molecule": {
"id": "sa_e4b51c28b7ac646d44962e4b",
"inchikey": "SLKHMFRNIPKEGF-UHFFFAOYSA-N",
"smiles": "CN(C)C1(C(N)c2ccccc2)CCCC1"
},
"smiles": "CN(C)C1(C(N)c2ccccc2)CCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}