Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(Oc2ccc(N3CC(OCCOC4CCCCO4)C3)cc2)c([N+](=O)[O-])cn1
InChiKey
TUBNVCLKAPDOLD-UHFFFAOYSA-N
Route Content Hash
bfcdfe6e9de092d028239af2b54771421c4f5a23c24ec1b1a97a1a1e9c821146
Route Signature
1dfeb43ea9129aae859cf86073202e2bfd983e001f5871b4bd5cf6e8019e4caf
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07v201815iddav5rat2i",
"signature": "1dfeb43ea9129aae859cf86073202e2bfd983e001f5871b4bd5cf6e8019e4caf",
"contentHash": "bfcdfe6e9de092d028239af2b54771421c4f5a23c24ec1b1a97a1a1e9c821146",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07v201805iddoauxc3tb",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05668",
"moleculeId": "x1c6yd8ea6gzx0y5eicv13lb",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "x1c6yd8ea6gzx0y5eicv13lb",
"inchikey": "TUBNVCLKAPDOLD-UHFFFAOYSA-N",
"smiles": "COc1cc(Oc2ccc(N3CC(OCCOC4CCCCO4)C3)cc2)c([N+](=O)[O-])cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07v301825iddt37kjurh",
"routeId": "cmisc07v201815iddav5rat2i",
"moleculeId": "x1c6yd8ea6gzx0y5eicv13lb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160207883A1;0706;1908321\",\"rsmi\":\"Cl[c:10]1[c:6]([N+:7](=[O:8])[O-:9])[cH:5][n:4][c:3]([O:2][CH3:1])[cH:32]1.[OH:11][c:12]1[cH:13][cH:14][c:15]([N:16]2[CH2:17][CH:18]([O:19][CH2:20][CH2:21][O:22][CH:23]3[CH2:24][CH2:25][CH2:26][CH2:27][O:28]3)[CH2:29]2)[cH:30][cH:31]1>CN(C)C=O.O=C(O)O.[HH].[Na+].[Na+]>[CH3:1][O:2][c:3]1[n:4][cH:5][c:6]([N+:7](=[O:8])[O-:9])[c:10]([O:11][c:12]2[cH:13][cH:14][c:15]([N:16]3[CH2:17][CH:18]([O:19][CH2:20][CH2:21][O:22][CH:23]4[CH2:24][CH2:25][CH2:26][CH2:27][O:28]4)[CH2:29]3)[cH:30][cH:31]2)[cH:32]1\"}",
"molecule": {
"id": "x1c6yd8ea6gzx0y5eicv13lb",
"inchikey": "TUBNVCLKAPDOLD-UHFFFAOYSA-N",
"smiles": "COc1cc(Oc2ccc(N3CC(OCCOC4CCCCO4)C3)cc2)c([N+](=O)[O-])cn1"
},
"children": [
{
"id": "cmisc07v301835iddu0te7m95",
"routeId": "cmisc07v201815iddav5rat2i",
"moleculeId": "b8jq98gm9c1npzqp29sj20xn",
"parentId": "cmisc07v301825iddt37kjurh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160207883A1;0337;1908262\",\"rsmi\":\"I[CH3:1].[OH:2][c:3]1[n:4][cH:5][c:6]([N+:7](=[O:8])[O-:9])[c:10]([Cl:11])[cH:12]1>C1CCOC1.O=C(O)O.[Ag+2]>[CH3:1][O:2][c:3]1[n:4][cH:5][c:6]([N+:7](=[O:8])[O-:9])[c:10]([Cl:11])[cH:12]1\"}",
"molecule": {
"id": "b8jq98gm9c1npzqp29sj20xn",
"inchikey": "CZHWJHZGZXCVIQ-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)c([N+](=O)[O-])cn1"
},
"children": [
{
"id": "cmisc07v301855iddbm0w8x1s",
"routeId": "cmisc07v201815iddav5rat2i",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc07v301835iddu0te7m95",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc07v401865idduwbvwf9e",
"routeId": "cmisc07v201815iddav5rat2i",
"moleculeId": "m8ebih31k06gger410tfuqun",
"parentId": "cmisc07v301835iddu0te7m95",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m8ebih31k06gger410tfuqun",
"inchikey": "VZBXTOUZMQUTIQ-UHFFFAOYSA-N",
"smiles": "O=c1cc(Cl)c([N+](=O)[O-])c[nH]1"
},
"children": []
}
]
},
{
"id": "cmisc07v301845iddjvmjgy2v",
"routeId": "cmisc07v201815iddav5rat2i",
"moleculeId": "dkvxm0xeimx83wpkx706dbrt",
"parentId": "cmisc07v301825iddt37kjurh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160207883A1;0289;1908247\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:1][c:2]1[cH:3][cH:4][c:5]([N:6]2[CH2:7][CH:8]([O:9][CH2:10][CH2:11][O:12][CH:13]3[CH2:14][CH2:15][CH2:16][CH2:17][O:18]3)[CH2:19]2)[cH:20][cH:21]1>C1CCOC1.C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.O.F>[OH:1][c:2]1[cH:3][cH:4][c:5]([N:6]2[CH2:7][CH:8]([O:9][CH2:10][CH2:11][O:12][CH:13]3[CH2:14][CH2:15][CH2:16][CH2:17][O:18]3)[CH2:19]2)[cH:20][cH:21]1\"}",
"molecule": {
"id": "dkvxm0xeimx83wpkx706dbrt",
"inchikey": "MGKAXVVAWGIQMT-UHFFFAOYSA-N",
"smiles": "Oc1ccc(N2CC(OCCOC3CCCCO3)C2)cc1"
},
"children": [
{
"id": "cmisc07v401875iddirnsfmup",
"routeId": "cmisc07v201815iddav5rat2i",
"moleculeId": "grozmerry2ojd2canuvskoxh",
"parentId": "cmisc07v301845iddjvmjgy2v",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160207883A1;0286;1908246\",\"rsmi\":\"I[c:12]1[cH:11][cH:10][c:9]([O:8][Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])[cH:28][cH:27]1.[NH:13]1[CH2:14][CH:15]([O:16][CH2:17][CH2:18][O:19][CH:20]2[CH2:21][CH2:22][CH2:23][CH2:24][O:25]2)[CH2:26]1>CC(=O)O.CC(=O)O.CC(C)(C)O.Cc1ccccc1.O.[Na+].[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][cH:11][c:12]([N:13]2[CH2:14][CH:15]([O:16][CH2:17][CH2:18][O:19][CH:20]3[CH2:21][CH2:22][CH2:23][CH2:24][O:25]3)[CH2:26]2)[cH:27][cH:28]1\"}",
"molecule": {
"id": "grozmerry2ojd2canuvskoxh",
"inchikey": "PDTYQPNDOYVAKG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(N2CC(OCCOC3CCCCO3)C2)cc1"
},
"children": [
{
"id": "cmisc07v401885iddtntj72d3",
"routeId": "cmisc07v201815iddav5rat2i",
"moleculeId": "cxp7vm2f8bpom89s35zzd3rq",
"parentId": "cmisc07v401875iddirnsfmup",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cxp7vm2f8bpom89s35zzd3rq",
"inchikey": "GLHWDEDTRKVHPX-UHFFFAOYSA-N",
"smiles": "C1CCC(OCCOC2CNC2)OC1"
},
"children": []
},
{
"id": "cmisc07v401895iddo48e0hy8",
"routeId": "cmisc07v201815iddav5rat2i",
"moleculeId": "rnl1h3m5r5dpb30zspoppqht",
"parentId": "cmisc07v401875iddirnsfmup",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rnl1h3m5r5dpb30zspoppqht",
"inchikey": "FVXATZLWJPLBPP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(I)cc1"
},
"children": []
}
]
}
]
}
]
}
}