Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCC(C#N)(c2ncccc2Br)CC1
InChiKey
QEAAPUNMNUIJAZ-UHFFFAOYSA-N
Route Signature
404ddc230977c980d7550af95917d851b68752d0e757dd1c20b26e37e3dbdfc6
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwpg0057zfddr45xo76w",
"signature": "404ddc230977c980d7550af95917d851b68752d0e757dd1c20b26e37e3dbdfc6",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwpg0056zfddo05jp8qk",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-05330",
"moleculeId": "urj7vn94glzpmojzuvelor0j",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "urj7vn94glzpmojzuvelor0j",
"inchikey": "QEAAPUNMNUIJAZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C#N)(c2ncccc2Br)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwpg0058zfdd4ctm38qe",
"routeId": "cmisbzwpg0057zfddr45xo76w",
"moleculeId": "urj7vn94glzpmojzuvelor0j",
"parentId": null,
"reactionStepId": "fd7tyc5xgwn869dxssj51s0m",
"isLeaf": false,
"molecule": {
"id": "urj7vn94glzpmojzuvelor0j",
"inchikey": "QEAAPUNMNUIJAZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C#N)(c2ncccc2Br)CC1"
},
"reactionStep": {
"id": "fd7tyc5xgwn869dxssj51s0m",
"reactionHash": "727107c08c66323075eab64ab2a8181d73ab6d4482a19abcc6e3caf5a734d371",
"template": null,
"metadata": "{\"ID\":\"US20100222355A1;0202;937125\",\"rsmi\":\"Cl[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:22][CH2:21]Cl.[CH2:11]([C:12]#[N:13])[c:14]1[n:15][cH:16][cH:17][cH:18][c:19]1[Br:20]>CS(C)=O.ClCCl.[HH].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([C:12]#[N:13])([c:14]2[n:15][cH:16][cH:17][cH:18][c:19]2[Br:20])[CH2:21][CH2:22]1\"}"
},
"children": [
{
"id": "cmisbzwpg0059zfdd7lka8lt5",
"routeId": "cmisbzwpg0057zfddr45xo76w",
"moleculeId": "jlxh02yhy7tdnovqbxsnuthi",
"parentId": "cmisbzwpg0058zfdd4ctm38qe",
"reactionStepId": "tppalbnhvaocla08kqzh2gjn",
"isLeaf": false,
"molecule": {
"id": "jlxh02yhy7tdnovqbxsnuthi",
"inchikey": "FQZLNQAUUMSUHT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N(CCCl)CCCl"
},
"reactionStep": {
"id": "tppalbnhvaocla08kqzh2gjn",
"reactionHash": "8ab4df384279b719eeecc29be2c16f283f7daba0f62819afb34b600195f3c3ae",
"template": null,
"metadata": "{\"ID\":\"US20100222355A1;0194;937121\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:8]([CH2:9][CH2:10][Cl:11])[CH2:12][CH2:13][Cl:14]>C1CCOC1.CCN(CC)CC.ClCCl.Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]([CH2:9][CH2:10][Cl:11])[CH2:12][CH2:13][Cl:14]\"}"
},
"children": [
{
"id": "cmisbzwph005bzfddjb782414",
"routeId": "cmisbzwpg0057zfddr45xo76w",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisbzwpg0059zfdd7lka8lt5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwph005czfddyjzp6yth",
"routeId": "cmisbzwpg0057zfddr45xo76w",
"moleculeId": "j0z9up7adad93e30qi0xqtl8",
"parentId": "cmisbzwpg0059zfdd7lka8lt5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "j0z9up7adad93e30qi0xqtl8",
"inchikey": "TXFLGZOGNOOEFZ-UHFFFAOYSA-N",
"smiles": "ClCCNCCCl"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzwph005azfdd6umv1nl7",
"routeId": "cmisbzwpg0057zfddr45xo76w",
"moleculeId": "yfti6xlrdmsyhdbtajr2qiis",
"parentId": "cmisbzwpg0058zfdd4ctm38qe",
"reactionStepId": "k071ftp8hwg1hnjzvp8v3v7n",
"isLeaf": false,
"molecule": {
"id": "yfti6xlrdmsyhdbtajr2qiis",
"inchikey": "TYSWNHWAGMAOJF-UHFFFAOYSA-N",
"smiles": "N#CCc1ncccc1Br"
},
"reactionStep": {
"id": "k071ftp8hwg1hnjzvp8v3v7n",
"reactionHash": "9aef422d22f891eb4ee323c6e7338491124f59797ade067a81dadc92d603246c",
"template": null,
"metadata": "{\"ID\":\"US20100222355A1;0201;937124\",\"rsmi\":\"Br[CH2:3][c:4]1[n:5][cH:6][cH:7][cH:8][c:9]1[Br:10].[N:1]#[CH:2]>CCO.ClCCl.O.[Na+]>[N:1]#[C:2][CH2:3][c:4]1[n:5][cH:6][cH:7][cH:8][c:9]1[Br:10]\"}"
},
"children": [
{
"id": "cmisbzwph005dzfdd3dobpo3q",
"routeId": "cmisbzwpg0057zfddr45xo76w",
"moleculeId": "chrofuwpf3g0p6bqrfk8nvee",
"parentId": "cmisbzwph005azfdd6umv1nl7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "chrofuwpf3g0p6bqrfk8nvee",
"inchikey": "FVIZOBDAEIFYGH-UHFFFAOYSA-N",
"smiles": "BrCc1ncccc1Br"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwph005ezfdd09t63bvm",
"routeId": "cmisbzwpg0057zfddr45xo76w",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisbzwph005azfdd6umv1nl7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}