Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1Nc2cccnc2N(C(=O)CCC#CCN2CCCCC2)c2ccccc21
InChiKey
OAGDFRFOLKRULS-UHFFFAOYSA-N
Route Content Hash
087a83bafce6bf4337bfa1e25306e0283d2693a951905d3ecc459f761a4e3dd8
Route Signature
dffd98aa92725497d925cb4fa895a1f39ceccf67ad8876c5e66c368e6d6b27f5
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": "cmisbzzpo008n19dd7eaishnt",
"signature": "dffd98aa92725497d925cb4fa895a1f39ceccf67ad8876c5e66c368e6d6b27f5",
"contentHash": "087a83bafce6bf4337bfa1e25306e0283d2693a951905d3ecc459f761a4e3dd8",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cq3005ea8ddqxfvnwu4",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04281",
"moleculeId": "uoob73k1gukeikhlsimj87x7",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "uoob73k1gukeikhlsimj87x7",
"inchikey": "OAGDFRFOLKRULS-UHFFFAOYSA-N",
"smiles": "O=C1Nc2cccnc2N(C(=O)CCC#CCN2CCCCC2)c2ccccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzpp008o19ddrirl0hmp",
"routeId": "cmisbzzpo008n19dd7eaishnt",
"moleculeId": "uoob73k1gukeikhlsimj87x7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04724236;;170403\",\"rsmi\":\"O=[CH2:17].[NH:18]1[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23]1.[O:1]=[C:2]1[NH:3][c:4]2[c:5]([n:6][cH:7][cH:8][cH:9]2)[N:10]([C:11](=[O:12])[CH2:13][CH2:14][C:15]#[CH:16])[c:24]2[c:25]1[cH:26][cH:27][cH:28][cH:29]2>C1COCCO1.Cl[Cu]>[O:1]=[C:2]1[NH:3][c:4]2[c:5]([n:6][cH:7][cH:8][cH:9]2)[N:10]([C:11](=[O:12])[CH2:13][CH2:14][C:15]#[C:16][CH2:17][N:18]2[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23]2)[c:24]2[c:25]1[cH:26][cH:27][cH:28][cH:29]2\"}",
"molecule": {
"id": "uoob73k1gukeikhlsimj87x7",
"inchikey": "OAGDFRFOLKRULS-UHFFFAOYSA-N",
"smiles": "O=C1Nc2cccnc2N(C(=O)CCC#CCN2CCCCC2)c2ccccc21"
},
"children": [
{
"id": "cmisbzzpp008p19dd4vx8bf96",
"routeId": "cmisbzzpo008n19dd7eaishnt",
"moleculeId": "n0h757oau6wtbyzfzj0as7qo",
"parentId": "cmisbzzpp008o19ddrirl0hmp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04724236;;170396\",\"rsmi\":\"Cl[C:5]([CH2:4][CH2:3][C:2]#[CH:1])=[O:6].[NH:7]1[c:8]2[c:9]([cH:10][cH:11][cH:12][cH:13]2)[C:14](=[O:15])[NH:16][c:17]2[c:18]1[n:19][cH:20][cH:21][cH:22]2>C1CCOC1.CCCCCC.CCOC(C)=O.[Li]CCCC>[CH:1]#[C:2][CH2:3][CH2:4][C:5](=[O:6])[N:7]1[c:8]2[c:9]([cH:10][cH:11][cH:12][cH:13]2)[C:14](=[O:15])[NH:16][c:17]2[c:18]1[n:19][cH:20][cH:21][cH:22]2\"}",
"molecule": {
"id": "n0h757oau6wtbyzfzj0as7qo",
"inchikey": "QBXYMJYVPXSIRC-UHFFFAOYSA-N",
"smiles": "C#CCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21"
},
"children": [
{
"id": "cmisbzzpp008s19dde1zwqlfd",
"routeId": "cmisbzzpo008n19dd7eaishnt",
"moleculeId": "mu5ir715x66y3p6lfb6zjlzp",
"parentId": "cmisbzzpp008p19dd4vx8bf96",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mu5ir715x66y3p6lfb6zjlzp",
"inchikey": "ASAWAIQNAGKJFT-UHFFFAOYSA-N",
"smiles": "C#CCCC(=O)Cl"
},
"children": []
},
{
"id": "cmisbzzpp008t19ddufw67rz6",
"routeId": "cmisbzzpo008n19dd7eaishnt",
"moleculeId": "qihh61h11qlksxklzlr8oiwx",
"parentId": "cmisbzzpp008p19dd4vx8bf96",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qihh61h11qlksxklzlr8oiwx",
"inchikey": "MIRBIZDDMSFTKY-UHFFFAOYSA-N",
"smiles": "O=C1Nc2cccnc2Nc2ccccc21"
},
"children": []
}
]
},
{
"id": "cmisbzzpp008q19ddgv5llhhb",
"routeId": "cmisbzzpo008n19dd7eaishnt",
"moleculeId": "lr13r2z1ygsvvetvv453t1oe",
"parentId": "cmisbzzpp008o19ddrirl0hmp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lr13r2z1ygsvvetvv453t1oe",
"inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-N",
"smiles": "C1CCNCC1"
},
"children": []
},
{
"id": "cmisbzzpp008r19ddghm3rwk0",
"routeId": "cmisbzzpo008n19dd7eaishnt",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisbzzpp008o19ddrirl0hmp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"children": []
}
]
}
}