Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(N2CCN(C(=O)NCCN(C)C)CC2)cc1
InChiKey
BGFQALRPQNDUKA-UHFFFAOYSA-N
Route Content Hash
bed40b281b69bbb3b82acb62a7d878738974912d24d610ea4078ee82286ba9d8
Route Signature
afec02d0533292a7cd307cff6d4c1ba47b1254e782366c36ec92ddbb44bea44d
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzrx00gj19ddc5z5xzbh",
"signature": "afec02d0533292a7cd307cff6d4c1ba47b1254e782366c36ec92ddbb44bea44d",
"contentHash": "bed40b281b69bbb3b82acb62a7d878738974912d24d610ea4078ee82286ba9d8",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0crn00a7a8ddy9r8mnwy",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05072",
"moleculeId": "tw9h3vvcfl9tujva5hbgp8df",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tw9h3vvcfl9tujva5hbgp8df",
"inchikey": "BGFQALRPQNDUKA-UHFFFAOYSA-N",
"smiles": "COc1ccc(N2CCN(C(=O)NCCN(C)C)CC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzrx00gk19ddqlo71m8i",
"routeId": "cmisbzzrx00gj19ddc5z5xzbh",
"moleculeId": "tw9h3vvcfl9tujva5hbgp8df",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04960776;;219191\",\"rsmi\":\"Fc1ccc(N2CCN([C:11](=[O:12])[NH:13][CH2:14][CH2:15][N:16]([CH3:17])[CH3:18])CC2)cc1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([N:7]2[CH2:8][CH2:9][NH:10][CH2:19][CH2:20]2)[cH:21][cH:22]1>C1CCOC1.CN(C)CCN.O=C(n1ccnc1)n1ccnc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([N:7]2[CH2:8][CH2:9][N:10]([C:11](=[O:12])[NH:13][CH2:14][CH2:15][N:16]([CH3:17])[CH3:18])[CH2:19][CH2:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "tw9h3vvcfl9tujva5hbgp8df",
"inchikey": "BGFQALRPQNDUKA-UHFFFAOYSA-N",
"smiles": "COc1ccc(N2CCN(C(=O)NCCN(C)C)CC2)cc1"
},
"children": [
{
"id": "cmisbzzrx00gl19dd1l8ksp2k",
"routeId": "cmisbzzrx00gj19ddc5z5xzbh",
"moleculeId": "vplw5e7x35cseph9gzkk5j1t",
"parentId": "cmisbzzrx00gk19ddqlo71m8i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04960776;;219188\",\"rsmi\":\"[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][NH2:6].[NH:9]1[CH2:10][CH2:11][N:12]([c:13]2[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[CH2:20][CH2:21]1.c1cn([C:7](n2ccnc2)=[O:8])cn1>C1CCOC1>[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][NH:6][C:7](=[O:8])[N:9]1[CH2:10][CH2:11][N:12]([c:13]2[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[CH2:20][CH2:21]1\"}",
"molecule": {
"id": "vplw5e7x35cseph9gzkk5j1t",
"inchikey": "YMWSDSKUNYUOKR-UHFFFAOYSA-N",
"smiles": "CN(C)CCNC(=O)N1CCN(c2ccc(F)cc2)CC1"
},
"children": [
{
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"moleculeId": "a0l7rfi1p6jwv3due0960o81",
"parentId": "cmisbzzrx00gl19dd1l8ksp2k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a0l7rfi1p6jwv3due0960o81",
"inchikey": "DILRJUIACXKSQE-UHFFFAOYSA-N",
"smiles": "CN(C)CCN"
},
"children": []
},
{
"id": "cmisbzzry00go19dda6g7le71",
"routeId": "cmisbzzrx00gj19ddc5z5xzbh",
"moleculeId": "v9tdcsr7wnr4v8eowwijr12z",
"parentId": "cmisbzzrx00gl19dd1l8ksp2k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v9tdcsr7wnr4v8eowwijr12z",
"inchikey": "AVJKDKWRVSSJPK-UHFFFAOYSA-N",
"smiles": "Fc1ccc(N2CCNCC2)cc1"
},
"children": []
},
{
"id": "cmisbzzry00gp19dd64zx3rjw",
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"moleculeId": "yvng3agfpklq6vokgqad9bx1",
"parentId": "cmisbzzrx00gl19dd1l8ksp2k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yvng3agfpklq6vokgqad9bx1",
"inchikey": "PFKFTWBEEFSNDU-UHFFFAOYSA-N",
"smiles": "O=C(n1ccnc1)n1ccnc1"
},
"children": []
}
]
},
{
"id": "cmisbzzry00gm19ddot9v31xw",
"routeId": "cmisbzzrx00gj19ddc5z5xzbh",
"moleculeId": "a6eqlhjlnmtifaqqay054007",
"parentId": "cmisbzzrx00gk19ddqlo71m8i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a6eqlhjlnmtifaqqay054007",
"inchikey": "MRDGZSKYFPGAKP-UHFFFAOYSA-N",
"smiles": "COc1ccc(N2CCNCC2)cc1"
},
"children": []
}
]
}
}