Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(c1ncc(B(O)O)cn1)N1CCN(CC2CC2)CC1
InChiKey
GYCFZRJNJKAFBT-UHFFFAOYSA-N
Route Signature
22453df6e4123f741f5904f6e58a6100d89750a96e7ed5b72702bc5bfc36c778
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b3902fe3b0f8e666082eb05f",
"signature": "22453df6e4123f741f5904f6e58a6100d89750a96e7ed5b72702bc5bfc36c778",
"contentHash": "6b864d2dd0c755e18c2ad7a102e163bdf5db55c7637151bc5bdcdeb29830095d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_d9e37c72909364dc41cfc60a",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08328",
"moleculeId": "sa_266a0a4012000e965362c44a",
"smiles": "O=C(c1ncc(B(O)O)cn1)N1CCN(CC2CC2)CC1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_266a0a4012000e965362c44a",
"inchikey": "GYCFZRJNJKAFBT-UHFFFAOYSA-N",
"smiles": "O=C(c1ncc(B(O)O)cn1)N1CCN(CC2CC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16405",
"routeId": "sa_b3902fe3b0f8e666082eb05f",
"moleculeId": "sa_266a0a4012000e965362c44a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_266a0a4012000e965362c44a",
"inchikey": "GYCFZRJNJKAFBT-UHFFFAOYSA-N",
"smiles": "O=C(c1ncc(B(O)O)cn1)N1CCN(CC2CC2)CC1"
},
"smiles": "O=C(c1ncc(B(O)O)cn1)N1CCN(CC2CC2)CC1",
"reactionStepId": "sa_69b22f59840675293d97f2c9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150099732A1;1490;1674305\",\"rsmi\":\"Br[c:6]1[cH:5][n:4][c:3]([C:2](=[O:1])[N:12]2[CH2:13][CH2:14][N:15]([CH2:16][CH:17]3[CH2:18][CH2:19]3)[CH2:20][CH2:21]2)[n:11][cH:10]1.CC1(C)OB([B:7]2[O:8]C(C)(C)C(C)(C)[O:9]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[O:1]=[C:2]([c:3]1[n:4][cH:5][c:6]([B:7]([OH:8])[OH:9])[cH:10][n:11]1)[N:12]1[CH2:13][CH2:14][N:15]([CH2:16][CH:17]2[CH2:18][CH2:19]2)[CH2:20][CH2:21]1\"},\"mapped_reaction_smiles\":\"Br[c:6]1[cH:5][n:4][c:3]([C:2](=[O:1])[N:12]2[CH2:13][CH2:14][N:15]([CH2:16][CH:17]3[CH2:18][CH2:19]3)[CH2:20][CH2:21]2)[n:11][cH:10]1.CC1(C)OB([B:7]2[O:8]C(C)(C)C(C)(C)[O:9]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[O:1]=[C:2]([c:3]1[n:4][cH:5][c:6]([B:7]([OH:8])[OH:9])[cH:10][n:11]1)[N:12]1[CH2:13][CH2:14][N:15]([CH2:16][CH:17]2[CH2:18][CH2:19]2)[CH2:20][CH2:21]1\"}",
"reactionStep": {
"id": "sa_69b22f59840675293d97f2c9",
"reactionHash": "12a1f588e2b0946837d52c9674cbad2b66742b2bdf5936e660e0984664ceb9e2"
},
"children": [
{
"id": "16406",
"routeId": "sa_b3902fe3b0f8e666082eb05f",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "16405",
"isLeaf": true,
"molecule": {
"id": "sa_e6c301388ac142801d4af5a2",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16407",
"routeId": "sa_b3902fe3b0f8e666082eb05f",
"moleculeId": "sa_7c7bf5b12d1423af65efed66",
"parentId": "16405",
"isLeaf": false,
"molecule": {
"id": "sa_7c7bf5b12d1423af65efed66",
"inchikey": "JZRNJFCOVSZLMQ-UHFFFAOYSA-N",
"smiles": "O=C(c1ncc(Br)cn1)N1CCN(CC2CC2)CC1"
},
"smiles": "O=C(c1ncc(Br)cn1)N1CCN(CC2CC2)CC1",
"reactionStepId": "sa_7e87a034dbbb46e915d59b4b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150099732A1;1477;1674302\",\"rsmi\":\"O[C:2](=[O:1])[c:3]1[n:4][cH:5][c:6]([Br:7])[cH:8][n:9]1.[NH:10]1[CH2:11][CH2:12][N:13]([CH2:14][CH:15]2[CH2:16][CH2:17]2)[CH2:18][CH2:19]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[B-](F)(F)F>[O:1]=[C:2]([c:3]1[n:4][cH:5][c:6]([Br:7])[cH:8][n:9]1)[N:10]1[CH2:11][CH2:12][N:13]([CH2:14][CH:15]2[CH2:16][CH2:17]2)[CH2:18][CH2:19]1\"},\"mapped_reaction_smiles\":\"O[C:2](=[O:1])[c:3]1[n:4][cH:5][c:6]([Br:7])[cH:8][n:9]1.[NH:10]1[CH2:11][CH2:12][N:13]([CH2:14][CH:15]2[CH2:16][CH2:17]2)[CH2:18][CH2:19]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[B-](F)(F)F>[O:1]=[C:2]([c:3]1[n:4][cH:5][c:6]([Br:7])[cH:8][n:9]1)[N:10]1[CH2:11][CH2:12][N:13]([CH2:14][CH:15]2[CH2:16][CH2:17]2)[CH2:18][CH2:19]1\"}",
"reactionStep": {
"id": "sa_7e87a034dbbb46e915d59b4b",
"reactionHash": "ffbc0b075142bc3abdd9f1c001345298c62690786104b57241d49c38e081345c"
},
"children": [
{
"id": "16408",
"routeId": "sa_b3902fe3b0f8e666082eb05f",
"moleculeId": "sa_f6111fb4a878b9c4ae76597d",
"parentId": "16407",
"isLeaf": true,
"molecule": {
"id": "sa_f6111fb4a878b9c4ae76597d",
"inchikey": "IVLIBVDZIYFXBZ-UHFFFAOYSA-N",
"smiles": "C1CN(CC2CC2)CCN1"
},
"smiles": "C1CN(CC2CC2)CCN1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16409",
"routeId": "sa_b3902fe3b0f8e666082eb05f",
"moleculeId": "sa_ab214da243b07a3f5cb48370",
"parentId": "16407",
"isLeaf": true,
"molecule": {
"id": "sa_ab214da243b07a3f5cb48370",
"inchikey": "XGPTXUYKEDPXCO-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ncc(Br)cn1"
},
"smiles": "O=C(O)c1ncc(Br)cn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}