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
07961a31085b24b00b314c6a1e10b76d78eb90fd05c670b438e853e98f02068c
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a0j00ht7qddv4xlkzlv",
"signature": "07961a31085b24b00b314c6a1e10b76d78eb90fd05c670b438e853e98f02068c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0a0j00hs7qddtdm2ilhu",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08328",
"moleculeId": "t87wp9mdjiy1uooi2zd2nv0i",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "t87wp9mdjiy1uooi2zd2nv0i",
"inchikey": "GYCFZRJNJKAFBT-UHFFFAOYSA-N",
"smiles": "O=C(c1ncc(B(O)O)cn1)N1CCN(CC2CC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a0k00hu7qddmbbr9531",
"routeId": "cmisc0a0j00ht7qddv4xlkzlv",
"moleculeId": "t87wp9mdjiy1uooi2zd2nv0i",
"parentId": null,
"reactionStepId": "ps4z7gww7im06x6iadxukyv9",
"isLeaf": false,
"molecule": {
"id": "t87wp9mdjiy1uooi2zd2nv0i",
"inchikey": "GYCFZRJNJKAFBT-UHFFFAOYSA-N",
"smiles": "O=C(c1ncc(B(O)O)cn1)N1CCN(CC2CC2)CC1"
},
"reactionStep": {
"id": "ps4z7gww7im06x6iadxukyv9",
"reactionHash": "12a1f588e2b0946837d52c9674cbad2b66742b2bdf5936e660e0984664ceb9e2",
"template": null,
"metadata": "{\"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\"}"
},
"children": [
{
"id": "cmisc0a0k00hv7qddb5otb3g9",
"routeId": "cmisc0a0j00ht7qddv4xlkzlv",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc0a0k00hu7qddmbbr9531",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a0k00hw7qddse7787mz",
"routeId": "cmisc0a0j00ht7qddv4xlkzlv",
"moleculeId": "cczmml5y9eykd0tah35pnpg0",
"parentId": "cmisc0a0k00hu7qddmbbr9531",
"reactionStepId": "pyw1xggaadbiucaiq9926hhj",
"isLeaf": false,
"molecule": {
"id": "cczmml5y9eykd0tah35pnpg0",
"inchikey": "JZRNJFCOVSZLMQ-UHFFFAOYSA-N",
"smiles": "O=C(c1ncc(Br)cn1)N1CCN(CC2CC2)CC1"
},
"reactionStep": {
"id": "pyw1xggaadbiucaiq9926hhj",
"reactionHash": "ffbc0b075142bc3abdd9f1c001345298c62690786104b57241d49c38e081345c",
"template": null,
"metadata": "{\"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\"}"
},
"children": [
{
"id": "cmisc0a0k00hx7qddji3phlma",
"routeId": "cmisc0a0j00ht7qddv4xlkzlv",
"moleculeId": "keokfmobhb35wh4gujldq2vs",
"parentId": "cmisc0a0k00hw7qddse7787mz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "keokfmobhb35wh4gujldq2vs",
"inchikey": "IVLIBVDZIYFXBZ-UHFFFAOYSA-N",
"smiles": "C1CN(CC2CC2)CCN1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a0k00hy7qddh2hf4jay",
"routeId": "cmisc0a0j00ht7qddv4xlkzlv",
"moleculeId": "uf6f8fdyq2rkfndbkqcbcfi7",
"parentId": "cmisc0a0k00hw7qddse7787mz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uf6f8fdyq2rkfndbkqcbcfi7",
"inchikey": "XGPTXUYKEDPXCO-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ncc(Br)cn1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}